##############################################################################
###                                                                        ###
###           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_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Aqua[bis(pyrimidin-2-yl-\kN)amine](carbonato-κ²O,O')copper(II) dihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C9 H9 Cu N5 O4 , 2H2 O'
_chemical_formula_sum     'C9 H13 Cu N5 O6'
_chemical_formula_iupac     '[Cu (C8 H7 N5) (C O3) (H2 O)] , 2H2 O'
_chemical_formula_weight     350.78
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 1 21/c 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     5.8520(12)
_cell_length_b     12.897(3)
_cell_length_c     16.801(3)
_cell_angle_alpha     90
_cell_angle_beta     90.87(3)
_cell_angle_gamma     90
_cell_volume     1267.9(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     12
_cell_measurement_theta_max     27
_cell_measurement_temperature     193(2)
_exptl_crystal_description     column
_exptl_crystal_colour     blue
_exptl_crystal_size_max      .40
_exptl_crystal_size_mid      .25
_exptl_crystal_size_min      .25
_exptl_crystal_density_diffrn     1.838
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     716
_exptl_absorpt_coefficient_mu     2.832
_exptl_absorpt_correction_type     \y-scan
_exptl_absorpt_process_details     '(North et al., 1968)'
_exptl_absorpt_correction_T_min      .400
_exptl_absorpt_correction_T_max      .493
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     193(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2955
_diffrn_reflns_av_R_equivalents      .041
_diffrn_reflns_av_sigmaI/netI      .021
_diffrn_reflns_theta_min     4.32
_diffrn_reflns_theta_max     64.99
_diffrn_reflns_theta_full     64.99
_diffrn_measured_fraction_theta_max      .950
_diffrn_measured_fraction_theta_full      .950
_diffrn_reflns_limit_h_min     -6
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%      .0
_refine_special_details
;
The intensity data were corrected for Lorentz and polarization effects
and for absorption. All nonhydrogen atoms were refined anisotropically.
;
_reflns_number_total     2144
_reflns_number_gt     2079
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .037
_refine_ls_R_factor_gt      .036
_refine_ls_wR_factor_gt      .101
_refine_ls_wR_factor_ref      .103
_refine_ls_goodness_of_fit_ref     1.032
_refine_ls_restrained_S_all     1.031
_refine_ls_number_reflns     2144
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0754P)²+1.1584P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max      .001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .52
_refine_diff_density_min      -.33
_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'  .0181  .0091
                         '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'  .0311  .0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0492  .0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' -1.9646  .5888
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CAD-4 Software (Nonius, 1998)'
_computing_cell_refinement     'CAD-4 Software'
_computing_data_reduction     'XCAD4 (Harms & Wocadlo, 1996)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL/PC (Sheldrick, 1995) and PLATON?'
_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  .35416(5)  .38080(2)  .171674(18)  .01520(17) Uani d . 1 . . Cu
    N111  .3810(3)  .32871(15)  .06179(11)  .0171(4) Uani d . 1 . . N
    C112  .5540(4)  .35070(18)  .01255(13)  .0165(5) Uani d . 1 . . C
    N113  .5843(4)  .30800(16)  -.05875(12)  .0211(4) Uani d . 1 . . N
    C114  .4333(4)  .2366(2)  -.08194(15)  .0237(5) Uani d . 1 . . C
    H11B  .4515  .2043  -.1323  .028 Uiso calc R 1 . . H
    C115  .2501(4)  .2076(2)  -.03531(15)  .0240(5) Uani d . 1 . . C
    H11C  .1441  .1562  -.0526  .029 Uiso calc R 1 . . H
    C116  .2290(4)  .25626(19)  .03647(15)  .0214(5) Uani d . 1 . . C
    H11D  .1044  .2388  .0695  .026 Uiso calc R 1 . . H
    N1  .7196(3)  .42252(15)  .03229(11)  .0181(4) Uani d . 1 . . N
    H1  .8218  .4320  -.0049  .022 Uiso calc R 1 . . H
    N121  .6128(3)  .47737(14)  .16102(11)  .0152(4) Uani d . 1 . . N
    C122  .7550(4)  .48205(17)  .09914(13)  .0155(5) Uani d . 1 . . C
    N123  .9398(3)  .54366(15)  .09508(11)  .0176(4) Uani d . 1 . . N
    C124  .9850(4)  .60329(18)  .15832(15)  .0199(5) Uani d . 1 . . C
    H12C 1.1149  .6474  .1574  .024 Uiso calc R 1 . . H
    C125  .8504(4)  .60323(19)  .22492(15)  .0208(5) Uani d . 1 . . C
    H12D  .8853  .6457  .2697  .025 Uiso calc R 1 . . H
    C126  .6630(4)  .53878(18)  .22355(13)  .0183(5) Uani d . 1 . . C
    H12E  .5658  .5376  .2683  .022 Uiso calc R 1 . . H
    C1  .0550(4)  .36856(17)  .26314(14)  .0174(5) Uani d . 1 . . C
    O4  .2387(3)  .42356(13)  .27722(9)  .0196(4) Uani d . 1 . . O
    O5  .0527(3)  .32572(13)  .19326(10)  .0191(4) Uani d . 1 . . O
    O6  -.1036(3)  .35672(14)  .31162(10)  .0235(4) Uani d . 1 . . O
    O1  .5747(3)  .24475(14)  .21689(11)  .0253(4) Uani d D 1 . . O
    H11  .685(3)  .275(2)  .2393(16)  .030 Uiso d D 1 . . H
    H12  .623(5)  .210(2)  .1792(13)  .030 Uiso d D 1 . . H
    O2  .6791(4)  .07989(17)  .10284(12)  .0367(5) Uani d D 1 . . O
    H21  .729(6)  .076(3)  .0569(9)  .044 Uiso d D 1 . . H
    H22  .733(6)  .0297(19)  .1281(16)  .044 Uiso d D 1 . . H
    O3  .7592(4)  .0221(2)  -.06045(14)  .0507(6) Uani d D 1 . . O
    H32  .803(6)  .060(3)  -.0975(16)  .061 Uiso d D 1 . . H
    H31  .643(5)  -.008(3)  -.077(2)  .061 Uiso d 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  .0142(2)  .0161(2)  .0153(2)  -.00217(11)  .00032(15)  -.00093(11)
    N111  .0173(10)  .0168(10)  .0173(9)  -.0025(7)  -.0021(7)  .0000(8)
    C112  .0176(11)  .0130(10)  .0187(11)  .0009(9)  -.0010(9)  .0026(9)
    N113  .0246(11)  .0206(11)  .0180(10)  -.0042(8)  .0007(8)  -.0036(8)
    C114  .0302(13)  .0230(13)  .0179(12)  -.0040(10)  -.0019(10)  -.0034(10)
    C115  .0275(13)  .0221(13)  .0224(12)  -.0084(10)  -.0044(10)  -.0032(10)
    C116  .0197(12)  .0215(12)  .0231(12)  -.0050(9)  -.0007(9)  .0007(10)
    N1  .0190(10)  .0197(11)  .0156(10)  -.0057(8)  .0040(7)  -.0038(8)
    N121  .0167(9)  .0122(9)  .0168(9)  .0019(7)  -.0006(7)  .0001(7)
    C122  .0163(11)  .0117(10)  .0185(11)  .0019(8)  -.0014(9)  .0000(8)
    N123  .0198(10)  .0134(9)  .0197(10)  -.0031(8)  .0010(8)  -.0024(8)
    C124  .0219(12)  .0162(11)  .0216(12)  -.0027(9)  -.0010(9)  -.0012(9)
    C125  .0246(13)  .0164(12)  .0214(13)  -.0012(9)  -.0002(10)  -.0034(9)
    C126  .0211(12)  .0165(12)  .0173(11)  .0021(9)  .0021(9)  -.0010(9)
    C1  .0157(12)  .0127(11)  .0237(12)  .0045(8)  -.0019(9)  .0040(9)
    O4  .0172(8)  .0219(9)  .0196(8)  -.0010(7)  .0015(6)  -.0014(7)
    O5  .0155(8)  .0214(9)  .0203(8)  -.0023(6)  -.0003(6)  .0002(7)
    O6  .0200(9)  .0261(9)  .0245(9)  .0010(7)  .0049(7)  .0039(7)
    O1  .0191(9)  .0217(9)  .0348(11)  -.0022(7)  -.0050(7)  .0032(7)
    O2  .0438(12)  .0353(12)  .0311(11)  .0082(9)  .0018(9)  .0030(9)
    O3  .0495(14)  .0605(16)  .0421(13)  -.0113(12)  -.0032(10)  .0212(11)
_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 . 2.3004(18) yes
    Cu1 O4 . 1.9852(17) yes
    Cu1 O5 . 1.9410(16) yes
    Cu1 N111 . 1.973(2) yes
    Cu1 N121 . 1.971(2) yes
    Cu1 C1 . 2.352(3) ?
    N111 C112 . 1.347(3) ?
    N111 C116 . 1.354(3) ?
    C112 N113 . 1.333(3) ?
    C112 N1 . 1.377(3) ?
    N113 C114 . 1.330(3) ?
    C114 C115 . 1.389(4) ?
    C114 H11B .  .9500 ?
    C115 C116 . 1.367(4) ?
    C115 H11C .  .9500 ?
    C116 H11D .  .9500 ?
    N1 C122 . 1.373(3) ?
    N1 H1 .  .8800 ?
    N121 C126 . 1.345(3) ?
    N121 C122 . 1.343(3) ?
    C122 N123 . 1.345(3) ?
    N123 C124 . 1.335(3) ?
    C124 C125 . 1.378(4) ?
    C124 H12C .  .9500 ?
    C125 C126 . 1.376(4) ?
    C125 H12D .  .9500 ?
    C126 H12E .  .9500 ?
    C1 O6 . 1.253(3) ?
    C1 O5 . 1.298(3) ?
    C1 O4 . 1.307(3) ?
    O1 H11 .  .836(10) ?
    O1 H12 .  .832(10) ?
    O2 H21 .  .830(10) ?
    O2 H22 .  .833(10) ?
    O3 H32 .  .834(10) ?
    O3 H31 .  .831(10) ?
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 O4 . . 96.53(7) yes
    O1 Cu1 O5 . . 99.56(7) yes
    O1 Cu1 N111 . . 89.84(8) yes
    O1 Cu1 N121 . . 94.83(7) yes
    O4 Cu1 O5 . . 67.19(7) yes
    O4 Cu1 N111 . . 164.43(7) yes
    O4 Cu1 N121 . . 100.25(8) yes
    O5 Cu1 N111 . . 97.79(8) yes
    O5 Cu1 N121 . . 161.79(8) yes
    N111 Cu1 N121 . . 93.33(8) yes
    O5 Cu1 C1 . . 33.47(8) ?
    N121 Cu1 C1 . . 133.02(8) ?
    N111 Cu1 C1 . . 131.22(8) ?
    O4 Cu1 C1 . . 33.74(8) ?
    O1 Cu1 C1 . . 98.77(7) ?
    C112 N111 C116 . . 116.6(2) ?
    C112 N111 Cu1 . . 125.03(16) ?
    C116 N111 Cu1 . . 117.89(16) ?
    N113 C112 N111 . . 125.2(2) ?
    N113 C112 N1 . . 113.0(2) ?
    N111 C112 N1 . . 121.7(2) ?
    C112 N113 C114 . . 116.9(2) ?
    N113 C114 C115 . . 122.4(2) ?
    N113 C114 H11B . . 118.8 ?
    C115 C114 H11B . . 118.8 ?
    C116 C115 C114 . . 117.1(2) ?
    C116 C115 H11C . . 121.5 ?
    C114 C115 H11C . . 121.5 ?
    N111 C116 C115 . . 121.8(2) ?
    N111 C116 H11D . . 119.1 ?
    C115 C116 H11D . . 119.1 ?
    C122 N1 C112 . . 132.0(2) ?
    C122 N1 H1 . . 114.0 ?
    C112 N1 H1 . . 114.0 ?
    C126 N121 C122 . . 116.6(2) ?
    C126 N121 Cu1 . . 117.40(16) ?
    C122 N121 Cu1 . . 125.77(16) ?
    N121 C122 N123 . . 125.0(2) ?
    N121 C122 N1 . . 121.4(2) ?
    N123 C122 N1 . . 113.6(2) ?
    C124 N123 C122 . . 116.7(2) ?
    N123 C124 C125 . . 122.5(2) ?
    N123 C124 H12C . . 118.8 ?
    C125 C124 H12C . . 118.8 ?
    C126 C125 C124 . . 116.9(2) ?
    C126 C125 H12D . . 121.6 ?
    C124 C125 H12D . . 121.6 ?
    N121 C126 C125 . . 122.2(2) ?
    N121 C126 H12E . . 118.9 ?
    C125 C126 H12E . . 118.9 ?
    O6 C1 O5 . . 122.6(2) ?
    O6 C1 O4 . . 124.3(2) ?
    O5 C1 O4 . . 113.1(2) ?
    O6 C1 Cu1 . . 176.85(17) ?
    O5 C1 Cu1 . . 55.59(11) ?
    O4 C1 Cu1 . . 57.53(11) ?
    C1 O4 Cu1 . . 88.73(14) ?
    C1 O5 Cu1 . . 90.94(14) ?
    Cu1 O1 H11 . . 103(2) ?
    Cu1 O1 H12 . . 111(2) ?
    H11 O1 H12 . . 109(2) ?
    H21 O2 H22 . . 107(2) ?
    H32 O3 H31 . . 106(2) ?
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 H1 N123 3_765  .88 2.10 2.979(3) 179 yes
    O1 H11 O5 1_655  .84(3) 2.39(3) 3.017(3) 132(2) yes
    O1 H11 O6 1_655  .84(3) 2.02(3) 2.841(3) 167(3) yes
    O1 H12 O2 .  .83(3) 2.14(3) 2.933(3) 160(3) yes
    O2 H21 O3 .  .83(3) 2.10(3) 2.888(3) 159(4) yes
    O2 H22 O4 2_645  .83(3) 2.10(3) 2.886(3) 156(3) yes
    O3 H31 O2 3_655  .83(3) 2.14(3) 2.960(3) 171(4) yes
    O3 H32 O6 4_665  .83(3) 1.95(4) 2.785(4) 177(4) yes
data_global
_journal_date_recd_electronic     2001-10-11
_journal_date_accepted     2002-01-16
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2002
_journal_volume     58
_journal_issue      3
_journal_page_first     m179
_journal_page_last     m181
_journal_paper_category     FM
_publ_contact_author_name     'Professor Dr Jan Reedijk'
_publ_contact_author_address
;
Leiden Institute of Chemistry
Gorlaeus Laboratories
Leiden University
PO Box 9502
2300 RA Leiden
The Netherlands
;
_publ_contact_author_email     'reedijk@chem.leidenuniv.nl'
_publ_contact_author_fax     '-31-71-5274671'
_publ_contact_author_phone     '-31-71-5274459'
_publ_section_title
;
Aqua[bis(pyrimidin-2-yl-\kN)amine](carbonato-κ²O,O')copper(II) dihydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Albada, Gerard A. van'
;
Leiden Institute of Chemistry
Gorlaeus Laboratories
Leiden University
PO Box 9502
2300 RA Leiden
The Netherlands
;
    'Mutikainen, Ilpo'
;
Laboratory of Inorganic Chemistry
Department of Chemistry
PO Box 55 (A. I. Virtasen aukio 1)
FIN-00014 University of Helsinki
Finland
;
    'Turpeinen, Urho'
;
Laboratory of Inorganic Chemistry
Department of Chemistry
PO Box 55 (A. I. Virtasen aukio 1)
FIN-00014 University of Helsinki
Finland
;
    'Reedijk, Jan'
;
Leiden Institute of Chemistry
Gorlaeus Laboratories
Leiden University
PO Box 9502
2300 RA Leiden
The Netherlands
;
