##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Journal  #
# of Applied Crystallography. It 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 may be obtained 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                 #
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data_final
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
 ;
;
_chemical_name_common     ?
_chemical_formula_moiety     'Sr 2+, 2(H2 P O4 ) -, H2 O'
_chemical_formula_sum     'H6 O9 P2 Sr'
_chemical_formula_weight     299.61
_chemical_melting_point     ?
_symmetry_cell_setting     Triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     5.7491(8)
_cell_length_b     6.4104(9)
_cell_length_c     12.1002(17)
_cell_angle_alpha     93.560(12)
_cell_angle_beta     95.542(12)
_cell_angle_gamma     114.013(11)
_cell_volume     402.91(10)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     7405
_cell_measurement_theta_min     3.3
_cell_measurement_theta_max     27.8
_cell_measurement_temperature     100(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.18
_exptl_crystal_size_mid     0.13
_exptl_crystal_size_min     0.04
_exptl_crystal_density_diffrn     2.470
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     292
_exptl_absorpt_coefficient_mu     7.106
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_absorpt_correction_T_min     0.3611
_exptl_absorpt_correction_T_max     0.7642
_exptl_special_details
;
 ;
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1915
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_av_sigmaI/netI     0.0294
_diffrn_reflns_theta_min     3.40
_diffrn_reflns_theta_max     27.93
_diffrn_reflns_theta_full     27.93
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     7
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     8
_diffrn_reflns_limit_l_min     -4
_diffrn_reflns_limit_l_max     15
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     0
_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     1915
_reflns_number_gt     1776
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0563
_refine_ls_R_factor_gt     0.0539
_refine_ls_wR_factor_gt     0.1520
_refine_ls_wR_factor_ref     0.1532
_refine_ls_goodness_of_fit_ref     1.096
_refine_ls_restrained_S_all     1.096
_refine_ls_number_reflns     1915
_refine_ls_number_parameters     117
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.1047P)²+1.6546P] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.531
_refine_diff_density_min     -1.722
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef     0.073(10)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.1023 0.0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Sr' 'Sr' -1.5307 3.2498
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement     'X-Area'
_computing_data_reduction     'X-Area'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1990) '
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997) '
_computing_molecular_graphics     'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material     'SHELXL97 and PLATON'
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
    Sr1 0.46262(9) 0.22456(9) 0.38965(4) 0.0133(2) Uani d . 1 . . Sr
    O1 0.5920(8) 0.9954(8) 0.2346(4) 0.0179(9) Uani d D 1 . . O
    H1A 0.498(14) 0.879(9) 0.190(6) 0.022 Uiso d D 1 . . H
    H1B 0.675(15) 1.084(12) 0.190(6) 0.022 Uiso d D 1 . . H
    P1 -0.0286(3) 0.7215(3) 0.39972(12) 0.0139(3) Uani d . 1 . . P
    P2 0.2259(3) 0.3903(3) 0.12194(12) 0.0145(4) Uani d . 1 . . P
    O11 -0.0158(8) 0.9070(8) 0.3165(4) 0.0178(9) Uani d . 1 . . O
    O12 -0.2545(8) 0.6643(8) 0.4629(4) 0.0178(9) Uani d . 1 . . O
    O13 0.2380(8) 0.8216(7) 0.4615(4) 0.0166(9) Uani d . 1 . . O
    O14 -0.0882(8) 0.4897(7) 0.3255(4) 0.0174(9) Uani d . 1 . . O
    O21 -0.0721(9) 0.2547(8) 0.0861(4) 0.0203(9) Uani d . 1 . . O
    O22 0.3205(8) 0.6205(8) 0.0740(4) 0.0170(9) Uani d . 1 . . O
    O23 0.2681(8) 0.4053(8) 0.2479(4) 0.0176(9) Uani d . 1 . . O
    O24 0.3581(9) 0.2409(8) 0.0739(4) 0.0211(9) Uani d . 1 . . O
_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
    Sr1 O12 2_566 2.464(4) ?
    Sr1 O13 2_666 2.485(4) ?
    Sr1 O23 . 2.543(4) ?
    Sr1 O13 1_545 2.622(4) ?
    Sr1 O1 1_545 2.654(5) ?
    Sr1 O12 1_655 2.657(5) ?
    Sr1 O14 1_655 2.672(4) ?
    Sr1 O11 1_545 2.691(4) ?
    Sr1 P1 1_655 3.3191(16) ?
    Sr1 P1 1_545 3.3308(16) ?
    Sr1 Sr1 2_666 4.1423(12) ?
    Sr1 Sr1 2_656 4.1648(12) ?
    O1 Sr1 1_565 2.654(5) ?
    O1 H1A . 0.841(10) ?
    O1 H1B . 0.840(10) ?
    P1 O13 . 1.496(4) ?
    P1 O12 . 1.498(4) ?
    P1 O14 . 1.579(4) ?
    P1 O11 . 1.589(5) ?
    P1 Sr1 1_455 3.3191(16) ?
    P1 Sr1 1_565 3.3307(16) ?
    P2 O23 . 1.510(4) ?
    P2 O22 . 1.525(5) ?
    P2 O24 . 1.562(5) ?
    P2 O21 . 1.574(5) ?
    O11 Sr1 1_565 2.691(4) ?
    O12 Sr1 2_566 2.464(4) ?
    O12 Sr1 1_455 2.657(5) ?
    O13 Sr1 2_666 2.485(4) ?
    O13 Sr1 1_565 2.622(4) ?
    O14 Sr1 1_455 2.672(4) ?
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
    O12 Sr1 O13 2_566 2_666 88.47(15) ?
    O12 Sr1 O23 2_566 . 90.61(15) ?
    O13 Sr1 O23 2_666 . 161.28(15) ?
    O12 Sr1 O13 2_566 1_545 81.60(15) ?
    O13 Sr1 O13 2_666 1_545 70.77(15) ?
    O23 Sr1 O13 . 1_545 127.55(14) ?
    O12 Sr1 O1 2_566 1_545 164.86(15) ?
    O13 Sr1 O1 2_666 1_545 92.01(14) ?
    O23 Sr1 O1 . 1_545 93.70(14) ?
    O13 Sr1 O1 1_545 1_545 84.28(14) ?
    O12 Sr1 O12 2_566 1_655 72.06(16) ?
    O13 Sr1 O12 2_666 1_655 80.82(14) ?
    O23 Sr1 O12 . 1_655 81.12(15) ?
    O13 Sr1 O12 1_545 1_655 141.54(14) ?
    O1 Sr1 O12 1_545 1_655 122.95(13) ?
    O12 Sr1 O14 2_566 1_655 126.05(14) ?
    O13 Sr1 O14 2_666 1_655 80.12(14) ?
    O23 Sr1 O14 . 1_655 85.36(14) ?
    O13 Sr1 O14 1_545 1_655 139.44(14) ?
    O1 Sr1 O14 1_545 1_655 68.84(13) ?
    O12 Sr1 O14 1_655 1_655 54.14(13) ?
    O12 Sr1 O11 2_566 1_545 83.91(14) ?
    O13 Sr1 O11 2_666 1_545 124.57(14) ?
    O23 Sr1 O11 . 1_545 73.86(14) ?
    O13 Sr1 O11 1_545 1_545 53.80(13) ?
    O1 Sr1 O11 1_545 1_545 83.37(14) ?
    O12 Sr1 O11 1_655 1_545 144.95(14) ?
    O14 Sr1 O11 1_655 1_545 144.09(14) ?
    O12 Sr1 P1 2_566 1_655 98.14(11) ?
    O13 Sr1 P1 2_666 1_655 79.17(10) ?
    O23 Sr1 P1 . 1_655 82.45(11) ?
    O13 Sr1 P1 1_545 1_655 149.94(10) ?
    O1 Sr1 P1 1_545 1_655 96.81(10) ?
    O12 Sr1 P1 1_655 1_655 26.16(9) ?
    O14 Sr1 P1 1_655 1_655 27.98(9) ?
    O11 Sr1 P1 1_545 1_655 156.26(10) ?
    O12 Sr1 P1 2_566 1_545 80.18(11) ?
    O13 Sr1 P1 2_666 1_545 96.48(10) ?
    O23 Sr1 P1 . 1_545 101.78(11) ?
    O13 Sr1 P1 1_545 1_545 25.77(9) ?
    O1 Sr1 P1 1_545 1_545 84.73(10) ?
    O12 Sr1 P1 1_655 1_545 152.14(10) ?
    O14 Sr1 P1 1_655 1_545 153.11(10) ?
    O11 Sr1 P1 1_545 1_545 28.13(10) ?
    P1 Sr1 P1 1_655 1_545 175.42(5) ?
    O12 Sr1 Sr1 2_566 2_666 37.60(11) ?
    O13 Sr1 Sr1 2_666 2_666 83.21(10) ?
    O23 Sr1 Sr1 . 2_666 84.68(10) ?
    O13 Sr1 Sr1 1_545 2_666 114.54(10) ?
    O1 Sr1 Sr1 1_545 2_666 157.36(10) ?
    O12 Sr1 Sr1 1_655 2_666 34.46(9) ?
    O14 Sr1 Sr1 1_655 2_666 88.52(9) ?
    O11 Sr1 Sr1 1_545 2_666 117.51(10) ?
    P1 Sr1 Sr1 1_655 2_666 60.56(3) ?
    P1 Sr1 Sr1 1_545 2_666 117.75(3) ?
    O12 Sr1 Sr1 2_566 2_656 83.81(11) ?
    O13 Sr1 Sr1 2_666 2_656 36.48(10) ?
    O23 Sr1 Sr1 . 2_656 161.60(11) ?
    O13 Sr1 Sr1 1_545 2_656 34.29(9) ?
    O1 Sr1 Sr1 1_545 2_656 87.60(10) ?
    O12 Sr1 Sr1 1_655 2_656 113.44(10) ?
    O14 Sr1 Sr1 1_655 2_656 112.08(10) ?
    O11 Sr1 Sr1 1_545 2_656 88.09(10) ?
    P1 Sr1 Sr1 1_655 2_656 115.65(3) ?
    P1 Sr1 Sr1 1_545 2_656 60.02(3) ?
    Sr1 Sr1 Sr1 2_666 2_656 101.01(2) ?
    Sr1 O1 H1A 1_565 . 130(6) ?
    Sr1 O1 H1B 1_565 . 110(6) ?
    H1A O1 H1B . . 101(8) ?
    O13 P1 O12 . . 119.9(3) ?
    O13 P1 O14 . . 111.7(2) ?
    O12 P1 O14 . . 104.0(2) ?
    O13 P1 O11 . . 102.3(2) ?
    O12 P1 O11 . . 111.5(3) ?
    O14 P1 O11 . . 106.9(2) ?
    O13 P1 Sr1 . 1_455 134.59(18) ?
    O12 P1 Sr1 . 1_455 51.41(18) ?
    O14 P1 Sr1 . 1_455 52.57(16) ?
    O11 P1 Sr1 . 1_455 122.63(17) ?
    O13 P1 Sr1 . 1_565 49.63(17) ?
    O12 P1 Sr1 . 1_565 129.84(19) ?
    O14 P1 Sr1 . 1_565 125.89(17) ?
    O11 P1 Sr1 . 1_565 52.95(16) ?
    Sr1 P1 Sr1 1_455 1_565 175.41(5) ?
    O23 P2 O22 . . 115.2(3) ?
    O23 P2 O24 . . 108.1(3) ?
    O22 P2 O24 . . 110.0(3) ?
    O23 P2 O21 . . 106.1(2) ?
    O22 P2 O21 . . 109.6(3) ?
    O24 P2 O21 . . 107.5(3) ?
    P1 O11 Sr1 . 1_565 98.9(2) ?
    P1 O12 Sr1 . 2_566 149.3(3) ?
    P1 O12 Sr1 . 1_455 102.4(2) ?
    Sr1 O12 Sr1 2_566 1_455 107.94(16) ?
    P1 O13 Sr1 . 2_666 145.9(3) ?
    P1 O13 Sr1 . 1_565 104.6(2) ?
    Sr1 O13 Sr1 2_666 1_565 109.23(15) ?
    P1 O14 Sr1 . 1_455 99.5(2) ?
    P2 O23 Sr1 . . 135.5(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
    O13 P1 O11 Sr1 . . . 1_565 -5.0(3) ?
    O12 P1 O11 Sr1 . . . 1_565 124.4(2) ?
    O14 P1 O11 Sr1 . . . 1_565 -122.5(2) ?
    Sr1 P1 O11 Sr1 1_455 . . 1_565 -178.53(6) ?
    O13 P1 O12 Sr1 . . . 2_566 46.3(6) ?
    O14 P1 O12 Sr1 . . . 2_566 172.0(5) ?
    O11 P1 O12 Sr1 . . . 2_566 -73.1(6) ?
    Sr1 P1 O12 Sr1 1_455 . . 2_566 171.6(7) ?
    Sr1 P1 O12 Sr1 1_565 . . 2_566 -14.1(7) ?
    O13 P1 O12 Sr1 . . . 1_455 -125.2(2) ?
    O14 P1 O12 Sr1 . . . 1_455 0.4(3) ?
    O11 P1 O12 Sr1 . . . 1_455 115.3(2) ?
    Sr1 P1 O12 Sr1 1_565 . . 1_455 174.30(7) ?
    O12 P1 O13 Sr1 . . . 2_666 54.7(6) ?
    O14 P1 O13 Sr1 . . . 2_666 -67.2(5) ?
    O11 P1 O13 Sr1 . . . 2_666 178.7(4) ?
    Sr1 P1 O13 Sr1 1_455 . . 2_666 -9.0(6) ?
    Sr1 P1 O13 Sr1 1_565 . . 2_666 173.4(6) ?
    O12 P1 O13 Sr1 . . . 1_565 -118.7(3) ?
    O14 P1 O13 Sr1 . . . 1_565 119.4(2) ?
    O11 P1 O13 Sr1 . . . 1_565 5.3(3) ?
    Sr1 P1 O13 Sr1 1_455 . . 1_565 177.57(8) ?
    O13 P1 O14 Sr1 . . . 1_455 130.3(2) ?
    O12 P1 O14 Sr1 . . . 1_455 -0.4(3) ?
    O11 P1 O14 Sr1 . . . 1_455 -118.5(2) ?
    Sr1 P1 O14 Sr1 1_565 . . 1_455 -174.61(7) ?
    O22 P2 O23 Sr1 . . . . -129.4(3) ?
    O24 P2 O23 Sr1 . . . . -6.0(4) ?
    O21 P2 O23 Sr1 . . . . 109.1(4) ?
    O12 Sr1 O23 P2 2_566 . . . -163.5(4) ?
    O13 Sr1 O23 P2 2_666 . . . 109.5(5) ?
    O13 Sr1 O23 P2 1_545 . . . -83.6(4) ?
    O1 Sr1 O23 P2 1_545 . . . 2.0(4) ?
    O12 Sr1 O23 P2 1_655 . . . 124.8(4) ?
    O14 Sr1 O23 P2 1_655 . . . 70.4(4) ?
    O11 Sr1 O23 P2 1_545 . . . -80.0(4) ?
    P1 Sr1 O23 P2 1_655 . . . 98.4(4) ?
    P1 Sr1 O23 P2 1_545 . . . -83.4(4) ?
    Sr1 Sr1 O23 P2 2_666 . . . 159.3(4) ?
    Sr1 Sr1 O23 P2 2_656 . . . -91.6(4) ?
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
    O1 H1A O22 . 0.841(10) 1.952(17) 2.788(6) 172(8)
    O1 H1B O21 1_665 0.840(10) 2.03(2) 2.855(6) 166(8)
data_global
_journal_date_recd_electronic     2003-08-13
_journal_date_accepted     2003-11-26
_journal_name_full     'Journal of Applied Crystallography'
_journal_year     2004
_journal_volume     37
_journal_issue      1
_journal_page_first     162
_journal_page_last     165
_publ_contact_author
;
      Dr. Michael Bolte
      Institut für Organische Chemie
      J. W. Goethe-Universität
      Marie-Curie-Str. 11
      60439 Frankfurt/Main
      Germany
;
_publ_contact_author_email     bolte@chemie.uni-frankfurt.de
_publ_contact_author_fax     '49 69 798 29239'
_publ_contact_author_phone     '49 69 798 29136'
_publ_section_title
;
Twinlaw and hklf5: two programs to cope with non-merohedral twins.
;
loop_
    _publ_author_name
    _publ_author_address
    'Bolte, Michael'
;     Institut für Organische Chemie
      J. W. Goethe-Universität Frankfurt
      Marie-Curie-Str. 11
      60439 Frankfurt/Main
      Germany
;
