##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_Iat293K
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
poly[copper(II)-di-μ-hypophosphito-μ-urea]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C H8 Cu N2 O5 P2'
_chemical_formula_sum     'C H8 Cu N2 O5 P2'
_chemical_formula_iupac     '[Cu (H2 P O2)2 (C H4 N2 O)]'
_chemical_formula_weight     253.57
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     12.5540(3)
_cell_length_b     7.4686(2)
_cell_length_c     8.2628(3)
_cell_angle_alpha     90
_cell_angle_beta     100.2722(13)
_cell_angle_gamma     90
_cell_volume     762.31(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2732
_cell_measurement_theta_min     3.19
_cell_measurement_theta_max     29.09
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'irregular'
_exptl_crystal_colour     'blue'
_exptl_crystal_size_max      .54
_exptl_crystal_size_mid      .30
_exptl_crystal_size_min      .22
_exptl_crystal_density_diffrn     2.209
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     508
_exptl_absorpt_coefficient_mu     3.263
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min      .221
_exptl_absorpt_correction_T_max      .488
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.192
_diffrn_reflns_number     2894
_diffrn_reflns_av_R_equivalents      .030
_diffrn_reflns_av_sigmaI/netI      .033
_diffrn_reflns_theta_min     3.19
_diffrn_reflns_theta_max     29.09
_diffrn_reflns_theta_full     29.09
_diffrn_measured_fraction_theta_max      .991
_diffrn_measured_fraction_theta_full      .991
_diffrn_reflns_limit_h_min     -17
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     1014
_reflns_number_gt     920
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .028
_refine_ls_R_factor_gt      .026
_refine_ls_wR_factor_ref      .076
_refine_ls_goodness_of_fit_ref     1.119
_refine_ls_restrained_S_all     1.119
_refine_ls_number_reflns     1014
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0471P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .40
_refine_diff_density_min      -.73
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .026(2)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P'  .1023  .0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu'  .3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1994)'
_computing_cell_refinement     'SAINT (Siemens, 1994)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1994)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1 0 0 1/2  .01994(17) Uani d S 1 . . Cu
    P1  .17206(4)  -.12420(7) 0.29901(6)  .02362(18) Uani d . 1 . . P
    H1  .259(2)  -.227(4) 0.332(4)  .036(7) Uiso d . 1 . . H
    H2  .204(2)  .056(5) 0.337(4)  .044(8) Uiso d . 1 . . H
    O1  .09677(12)  -.17305(18) 0.41699(17)  .0245(3) Uani d . 1 . . O
    O2  .12775(12)  -.1344(2) 0.11669(18)  .0278(3) Uani d . 1 . . O
    O3 0  .1676(3) 1/4  .0262(4) Uani d S 1 . . O
    C1 0  .3358(4) 1/4  .0248(5) Uani d S 1 . . C
    N1  .0690(2)  .4284(3) 0.3625(3)  .0390(5) Uani d . 1 . . N
    H3  .062(3)  .529(5) 0.380(4)  .033(8) Uiso d . 1 . . H
    H4  .099(4)  .382(6) 0.437(6)  .069(14) Uiso d . 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1  .0259(2)  .0190(2)  .0146(2)  -.00243(10)  .00285(13)  -.00262(10)
    P1  .0253(3)  .0269(3)  .0178(3)  .00247(18)  .00147(18)  .00155(18)
    O1  .0345(7)  .0190(7)  .0208(6)  .0029(5)  .0069(6)  .0027(5)
    O2  .0328(7)  .0322(8)  .0180(6)  .0100(6)  .0032(6)  .0028(5)
    O3  .0422(11)  .0149(9)  .0212(9) 0  .0051(8) 0
    C1  .0351(14)  .0193(12)  .0231(12) 0  .0133(11) 0
    N1  .0571(13)  .0207(10)  .0380(11)  -.0077(9)  .0050(10)  -.0063(8)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 5_556 1.9784(14) ?
    Cu1 O1 . 1.9784(14) Yes
    Cu1 O2 2 1.9895(14) ?
    Cu1 O2 6_556 1.9895(14) Yes
    Cu1 O3 . 2.4153(10) Yes
    Cu1 O3 5_556 2.4153(10) ?
    Cu1 Cu1 2 4.13140(15) Yes
    P1 O1 . 1.5184(15) Yes
    P1 O2 . 1.5119(15) Yes
    P1 H1 . 1.32(3) Yes
    P1 H2 . 1.42(4) Yes
    O2 Cu1 2 1.9895(14) ?
    O3 C1 . 1.256(3) Yes
    O3 Cu1 2 2.4154(10) ?
    C1 N1 . 1.344(3) Yes
    C1 N1 2 1.344(3) ?
    N1 H3 .  .77(3) ?
    N1 H4 .  .75(5) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 5_556 . 180.0 ?
    O1 Cu1 O2 5_556 2 90.34(6) ?
    O1 Cu1 O2 . 2 89.66(6) ?
    O1 Cu1 O2 5_556 6_556 89.66(6) ?
    O1 Cu1 O2 . 6_556 90.34(6) Yes
    O2 Cu1 O2 2 6_556 180.00(6) ?
    O1 Cu1 O3 5_556 . 92.96(5) ?
    O1 Cu1 O3 . . 87.04(5) Yes
    O2 Cu1 O3 2 . 88.28(5) ?
    O2 Cu1 O3 6_556 . 91.72(5) Yes
    O1 Cu1 O3 5_556 5_556 87.04(5) ?
    O1 Cu1 O3 . 5_556 92.96(5) ?
    O2 Cu1 O3 2 5_556 91.72(5) ?
    O2 Cu1 O3 6_556 5_556 88.28(5) ?
    O3 Cu1 O3 . 5_556 180.0 ?
    O1 Cu1 Cu1 5_556 2 117.14(4) ?
    O1 Cu1 Cu1 . 2 62.86(4) ?
    O2 Cu1 Cu1 2 2 70.07(4) ?
    O2 Cu1 Cu1 6_556 2 109.93(4) ?
    O3 Cu1 Cu1 . 2 31.21(4) ?
    O3 Cu1 Cu1 5_556 2 148.79(4) ?
    O1 P1 O2 . . 117.84(8) Yes
    O1 P1 H1 . . 108.5(13) Yes
    O2 P1 H1 . . 108.5(14) Yes
    O1 P1 H2 . . 105.5(13) Yes
    O2 P1 H2 . . 107.8(14) Yes
    H1 P1 H2 . . 108.3(17) Yes
    P1 O1 Cu1 . . 123.82(8) Yes
    P1 O2 Cu1 . 2 125.38(9) Yes
    C1 O3 Cu1 . 2 121.21(4) ?
    C1 O3 Cu1 . . 121.21(4) Yes
    Cu1 O3 Cu1 2 . 117.57(8) Yes
    O3 C1 N1 . . 120.97(15) Yes
    O3 C1 N1 . 2 120.97(15) ?
    N1 C1 N1 . 2 118.1(3) Yes
    C1 N1 H3 . . 123(2) ?
    C1 N1 H4 . . 120(3) ?
    H3 N1 H4 . . 111(4) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 O3 Cu1 . . . . 47.74(12) Yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H4 O2 6_556  .75(5) 2.36(5) 3.037(3) 152(4) Yes
    P1 H2 O3 . 1.42(4) 2.66(3) 3.0442(14) 91.2(13) No
    P1 H2 O2 6_556 1.42(4) 2.72(3) 3.3840(16) 105.4(17) No
    N1 H3 O1 1_565  .77(3) 2.27(4) 3.021(3) 162(3) Yes
    P1 H1 O1 7_546 1.32(3) 2.61(3) 3.7139(15) 139(2) No
data_Iat100K
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
poly[copper(II)-di-μ-hypophosphito-μ-urea]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C H8 Cu N2 O5 P2'
_chemical_formula_sum     'C H8 Cu N2 O5 P2'
_chemical_formula_iupac     '[Cu (H2 P O2)2 (C H4 N2 O)]'
_chemical_formula_weight     253.57
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     12.3589(3)
_cell_length_b     7.4464(2)
_cell_length_c     8.2199(2)
_cell_angle_alpha     90
_cell_angle_beta     99.8369(14)
_cell_angle_gamma     90
_cell_volume     745.35(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2798
_cell_measurement_theta_min     3.21
_cell_measurement_theta_max     29.09
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'irregular'
_exptl_crystal_colour     'blue'
_exptl_crystal_size_max      .54
_exptl_crystal_size_mid      .30
_exptl_crystal_size_min      .22
_exptl_crystal_density_diffrn     2.260
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     508
_exptl_absorpt_coefficient_mu     3.337
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min      .297
_exptl_absorpt_correction_T_max      .480
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device     'Siemens SMART CCD area-detector'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     8.192
_diffrn_reflns_number     2849
_diffrn_reflns_av_R_equivalents      .020
_diffrn_reflns_av_sigmaI/netI      .023
_diffrn_reflns_theta_min     3.21
_diffrn_reflns_theta_max     29.09
_diffrn_reflns_theta_full     29.09
_diffrn_measured_fraction_theta_max      .996
_diffrn_measured_fraction_theta_full      .996
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     996
_reflns_number_gt     935
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .023
_refine_ls_R_factor_gt      .022
_refine_ls_wR_factor_ref      .057
_refine_ls_goodness_of_fit_ref     1.120
_refine_ls_restrained_S_all     1.120
_refine_ls_number_reflns     996
_refine_ls_number_parameters     70
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0296P)²+0.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .57
_refine_diff_density_min      -.39
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef      .0104(9)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P'  .1023  .0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu'  .3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Siemens, 1994)'
_computing_cell_refinement     'SAINT (Siemens, 1994)'
_computing_data_reduction     'SAINT'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1994)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1 0 0 1/2  .00715(12) Uani d S 1 . . Cu
    P1  .17446(3)  -.12486(6) 0.29780(5)  .00878(13) Uani d . 1 . . P
    H1  .263(2)  -.227(4) 0.334(3)  .015(6) Uiso d . 1 . . H
    H2  .2168(19)  .043(3) 0.338(3)  .010(5) Uiso d . 1 . . H
    O1  .09674(10)  -.17611(16) 0.41549(15)  .0098(2) Uani d . 1 . . O
    O2  .13054(10)  -.13429(16) 0.11367(15)  .0107(2) Uani d . 1 . . O
    O3 0  .1643(2) 1/4  .0102(3) Uani d S 1 . . O
    C1 0  .3341(3) 1/4  .0097(4) Uani d S 1 . . C
    N1  .07099(13)  .4268(2) 0.3624(2)  .0138(3) Uani d . 1 . . N
    H3  .069(2)  .530(4) 0.378(3)  .016(6) Uiso d . 1 . . H
    H4  .107(2)  .367(3) 0.441(3)  .014(6) Uiso d . 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1  .00992(17)  .00583(16)  .00567(16)  -.00081(9)  .00120(10)  -.00116(9)
    P1  .0104(2)  .0090(2)  .0066(2)  .00057(14)  .00073(14)  .00043(14)
    O1  .0140(5)  .0073(5)  .0084(5)  .0006(4)  .0028(4)  .0008(4)
    O2  .0132(5)  .0115(5)  .0072(5)  .0030(4)  .0014(4)  .0008(4)
    O3  .0172(8)  .0050(7)  .0084(7) 0  .0024(6) 0
    C1  .0132(10)  .0080(10)  .0090(10) 0  .0054(8) 0
    N1  .0208(7)  .0065(7)  .0134(7)  -.0022(6)  .0010(6)  -.0018(5)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 . 1.9788(12) Yes
    Cu1 O1 5_556 1.9788(12) ?
    Cu1 O2 2 1.9901(12) ?
    Cu1 O2 6_556 1.9901(12) Yes
    Cu1 O3 5_556 2.3917(8) ?
    Cu1 O3 . 2.3917(8) Yes
    Cu1 Cu1 2 4.11000(10)
                        Yes
    P1 O1 . 1.5236(12) Yes
    P1 O2 . 1.5198(13) Yes
    P1 H1 . 1.32(2) Yes
    P1 H2 . 1.38(3) Yes
    O2 Cu1 2 1.9901(12) ?
    O3 C1 . 1.264(3) Yes
    O3 Cu1 2 2.3917(8) ?
    C1 N1 . 1.3502(19) Yes
    C1 N1 2 1.3502(19) ?
    N1 H3 .  .78(3) ?
    N1 H4 .  .85(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 . 5_556 180.0 ?
    O1 Cu1 O2 . 2 89.55(5) ?
    O1 Cu1 O2 5_556 2 90.45(5) ?
    O1 Cu1 O2 . 6_556 90.45(5) Yes
    O1 Cu1 O2 5_556 6_556 89.55(5) ?
    O2 Cu1 O2 2 6_556 180.00(9) ?
    O1 Cu1 O3 . 5_556 92.94(4) ?
    O1 Cu1 O3 5_556 5_556 87.06(4) ?
    O2 Cu1 O3 2 5_556 91.56(4) ?
    O2 Cu1 O3 6_556 5_556 88.44(4) ?
    O1 Cu1 O3 . . 87.06(4) Yes
    O1 Cu1 O3 5_556 . 92.94(4) ?
    O2 Cu1 O3 2 . 88.44(4) ?
    O2 Cu1 O3 6_556 . 91.56(4) Yes
    O3 Cu1 O3 5_556 . 180.0 ?
    O1 Cu1 Cu1 . 2 62.98(3) ?
    O1 Cu1 Cu1 5_556 2 117.02(3) ?
    O2 Cu1 Cu1 2 2 70.67(3) ?
    O2 Cu1 Cu1 6_556 2 109.33(3) ?
    O3 Cu1 Cu1 5_556 2 149.23(3) ?
    O3 Cu1 Cu1 . 2 30.77(3) ?
    O1 P1 O2 . . 117.66(7) Yes
    O1 P1 H1 . . 107.5(11) Yes
    O2 P1 H1 . . 109.7(11) Yes
    O1 P1 H2 . . 109.4(10) Yes
    O2 P1 H2 . . 109.6(10) Yes
    H1 P1 H2 . . 101.7(15) Yes
    P1 O1 Cu1 . . 122.76(7) Yes
    P1 O2 Cu1 . 2 124.56(7) Yes
    C1 O3 Cu1 . 2 120.77(3) ?
    C1 O3 Cu1 . . 120.77(3) Yes
    Cu1 O3 Cu1 2 . 118.46(7) Yes
    O3 C1 N1 . . 120.74(11) Yes
    O3 C1 N1 . 2 120.74(11) ?
    N1 C1 N1 . 2 118.5(2) Yes
    C1 N1 H3 . . 126(2) ?
    C1 N1 H4 . . 116.9(17) ?
    H3 N1 H4 . . 114(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 O3 Cu1 . . . . 48.15(8) Yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H4 O2 6_556  .85(3) 2.23(3) 3.005(2) 153(2) Yes
    P1 H2 O3 . 1.38(3) 2.80(2) 3.0250(12) 85.6(10) No
    P1 H2 O2 6_556 1.38(3) 2.75(2) 3.3527(13) 103.6(12) No
    N1 H3 O1 1_565  .78(3) 2.23(3) 2.998(2) 169(3) Yes
    P1 H1 O1 7_546 1.32(2) 2.56(3) 3.6701(13) 139.7(16) No
data_Iat15K
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
poly[copper(II)-di-μ-hypophosphito-μ-urea]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C H8 Cu N2 O5 P2'
_chemical_formula_sum     'C H8 Cu N2 O5 P2'
_chemical_formula_iupac     '[Cu (H2 P O2)2 (C H4 N2 O)]'
_chemical_formula_weight     253.57
_chemical_melting_point     ?
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'C 2/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     12.297(3)
_cell_length_b     7.4350(10)
_cell_length_c     8.197(2)
_cell_angle_alpha     90
_cell_angle_beta     99.720(10)
_cell_angle_gamma     90
_cell_volume     738.7(3)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     24
_cell_measurement_theta_min     8
_cell_measurement_theta_max     12
_cell_measurement_temperature     15.0(10)
_exptl_crystal_description     'irregular'
_exptl_crystal_colour     'blue'
_exptl_crystal_size_max      .27
_exptl_crystal_size_mid      .21
_exptl_crystal_size_min      .15
_exptl_crystal_density_diffrn     2.280
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     508
_exptl_absorpt_coefficient_mu     3.367
_exptl_absorpt_correction_type     'empirical'
_exptl_absorpt_process_details     '(XPREP; Siemens, 1995)'
_exptl_absorpt_correction_T_min      .407
_exptl_absorpt_correction_T_max      .604
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     15(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Fddd (Copley et al., 1997)'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1355
_diffrn_reflns_av_R_equivalents      .025
_diffrn_reflns_av_sigmaI/netI      .009
_diffrn_reflns_theta_min     3.21
_diffrn_reflns_theta_max     29.12
_diffrn_reflns_theta_full     29.12
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     10
_diffrn_reflns_limit_l_min     -2
_diffrn_reflns_limit_l_max     11
_diffrn_standards_number     3
_diffrn_standards_interval_count     100
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     993
_reflns_number_gt     980
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .024
_refine_ls_R_factor_gt      .024
_refine_ls_wR_factor_ref      .063
_refine_ls_goodness_of_fit_ref     1.230
_refine_ls_restrained_S_all     1.230
_refine_ls_number_reflns     993
_refine_ls_number_parameters     69
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0347P)²+1.2895P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .99
_refine_diff_density_min      -.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P'  .1023  .0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu'  .3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'MAD (Allibon, 1996)'
_computing_cell_refinement     'RAFIN (Filhol et al., 1987)'
_computing_data_reduction     'COLL5N (Lehmann et al., 1987)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1994)'
_computing_publication_material     'SHELXL97'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Cu1 0 0 1/2  .00621(11) Uani d S 1 . . Cu
    P1  .17508(3)  -.12519(5) 0.29767(5)  .00739(12) Uani d . 1 . . P
    H1  .261(2)  -.227(3) 0.326(3)  .010(5) Uiso d . 1 . . H
    H2  .217(2)  .042(4) 0.340(3)  .009(5) Uiso d . 1 . . H
    O1  .09670(10)  -.17693(16) 0.41505(14)  .0085(2) Uani d . 1 . . O
    O2  .13132(10)  -.13403(16) 0.11318(14)  .0089(2) Uani d . 1 . . O
    O3 0  .1634(2) 1/4  .0090(3) Uani d S 1 . . O
    C1 0  .3335(3) 1/4  .0085(4) Uani d S 1 . . C
    N1  .07136(12)  .4262(2) 0.36231(18)  .0106(3) Uani d . 1 . . N
    H3  .067(2)  .535(4) 0.379(3)  .010(6) Uiso d . 1 . . H
    H4  .104(2)  .370(4) 0.435(3)  .014(6) Uiso d . 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cu1  .00608(16)  .00646(16)  .00596(16)  -.00019(8)  .00061(10)  -.00079(8)
    P1  .0069(2)  .0087(2)  .0064(2)  .00020(13)  .00053(14)  .00003(12)
    O1  .0091(5)  .0086(5)  .0080(5)  .0009(4)  .0021(4)  .0002(4)
    O2  .0087(5)  .0109(5)  .0067(5)  .0018(4)  .0007(4)  .0012(4)
    O3  .0113(7)  .0069(7)  .0087(7) 0  .0012(6) 0
    C1  .0084(9)  .0095(9)  .0082(9) 0  .0035(7) 0
    N1  .0130(6)  .0080(6)  .0100(6)  .0002(5)  -.0005(5)  -.0003(5)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cu1 O1 . 1.9771(12) Yes
    Cu1 O1 5_556 1.9771(12) ?
    Cu1 O2 6_556 1.9889(12) Yes
    Cu1 O2 2 1.9889(12) ?
    Cu1 O3 . 2.3824(10) Yes
    Cu1 O3 5_556 2.3824(10) ?
    Cu1 Cu1 2 4.0985(10) Yes
    P1 O1 . 1.5218(12) Yes
    P1 O2 . 1.5186(13) Yes
    P1 H1 . 1.29(2) Yes
    P1 H2 . 1.37(3) Yes
    O2 Cu1 2 1.9889(12) ?
    O3 C1 . 1.265(3) Yes
    O3 Cu1 2 2.3824(10) ?
    C1 N1 . 1.3486(19) Yes
    C1 N1 2 1.3486(19) ?
    N1 H3 .  .83(3) ?
    N1 H4 .  .78(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Cu1 O1 . 5_556 180.00(6) ?
    O1 Cu1 O2 . 6_556 90.48(5) Yes
    O1 Cu1 O2 5_556 6_556 89.52(5) ?
    O1 Cu1 O2 . 2 89.52(5) ?
    O1 Cu1 O2 5_556 2 90.48(5) ?
    O2 Cu1 O2 6_556 2 180.00(5) ?
    O1 Cu1 O3 . . 87.08(4) Yes
    O1 Cu1 O3 5_556 . 92.92(4) ?
    O2 Cu1 O3 6_556 . 91.59(4) Yes
    O2 Cu1 O3 2 . 88.41(4) Yes
    O1 Cu1 O3 . 5_556 92.92(4) ?
    O1 Cu1 O3 5_556 5_556 87.08(4) ?
    O2 Cu1 O3 6_556 5_556 88.41(4) ?
    O2 Cu1 O3 2 5_556 91.59(4) ?
    O3 Cu1 O3 . 5_556 180.0 ?
    O1 Cu1 Cu1 . 2 63.02(3) ?
    O1 Cu1 Cu1 5_556 2 116.98(3) ?
    O2 Cu1 Cu1 6_556 2 109.23(4) ?
    O2 Cu1 Cu1 2 2 70.77(4) ?
    O3 Cu1 Cu1 . 2 30.66(4) ?
    O3 Cu1 Cu1 5_556 2 149.34(4) ?
    O1 P1 O2 . . 117.57(7) Yes
    O1 P1 H1 . . 109.2(10) Yes
    O2 P1 H1 . . 107.1(11) Yes
    O1 P1 H2 . . 108.9(10) Yes
    O2 P1 H2 . . 110.2(10) Yes
    H1 P1 H2 . . 102.9(15) Yes
    P1 O1 Cu1 . . 122.50(7) Yes
    P1 O2 Cu1 . 2 124.48(7) Yes
    C1 O3 Cu1 . 2 120.66(4) ?
    C1 O3 Cu1 . . 120.66(4) Yes
    Cu1 O3 Cu1 2 . 118.67(7) Yes
    O3 C1 N1 . . 120.70(11) Yes
    O3 C1 N1 . 2 120.70(11) ?
    N1 C1 N1 . 2 118.6(2) Yes
    C1 N1 H3 . . 124.0(18) ?
    C1 N1 H4 . . 116(2) ?
    H3 N1 H4 . . 116(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 O3 Cu1 . . . . 48.23(8) Yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N1 H4 O2 6_556  .78(3) 2.27(3) 2.9963(19) 155(3) Yes
    P1 H2 O3 . 1.37(3) 2.80(2) 3.0180(13) 85.7(11) No
    P1 H2 O2 6_556 1.37(3) 2.72(2) 3.3411(13) 104.7(12) No
    N1 H3 O1 1_565  .83(3) 2.18(3) 2.991(2) 166(2) Yes
    P1 H1 O1 7_546 1.29(2) 2.61(2) 3.6543(14) 136.2(15) No
data_global
_journal_date_recd_electronic     2000-12-04
_journal_date_accepted     2001-03-15
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      7
_journal_page_first     790
_journal_page_last     792
_journal_paper_category     FM
_publ_contact_author_name     'Dr Dmitry Yu. Naumov'
_publ_contact_author_address
;
Institute of Solid State Chemistry
SB Russian Academy of Sciences
Kutateladze 18
Novosibirsk 128
630128 Russia
;
_publ_contact_author_email     d.y.naumov@iname.com
_publ_contact_author_fax     '+7 (3832) 322847'
_publ_contact_author_phone     '+7 (3832) 363834'
_publ_section_title
;
Urea complex of copper(II) hypophosphite at 293, 100 and 15K
;
loop_
    _publ_author_name
    _publ_author_address
    'Naumov, Dmitry Yu.'
;
Institute of Solid State Chemistry
SB Russian Academy of Sciences
Kutateladze 18
Novosibirsk 128
630128 Russia
;
    'Yufit, Dmitrii S.'
;
Chemistry Department
University of Durham
Science Laboratories
South Road
Durham DH1 3LE
England
;
    'Boldyreva, Elena V.'
;
Institute of Solid State Chemistry
SB Russian Academy of Sciences
Kutateladze 18
Novosibirsk 128
630128 Russia
;
    'Howard, Judith A. K.'
;
Chemistry Department
University of Durham
Science Laboratories
South Road
Durham DH1 3LE
England
;
