 
data_BaCu2(PO4)2H2O 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Ba Cu2 H2 O9 P2' 
_chemical_formula_weight          472.38 
_chemical_absolute_configuration  unk 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Ba'  'Ba'  -0.3244   2.2819 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 '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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic  
_symmetry_space_group_name_H-M    P212121 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 
_cell_length_a                    5.163(2) 
_cell_length_b                    9.730(4) 
_cell_length_c                    14.574(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      732.2(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        rhombus 
_exptl_crystal_colour             blue 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     4.285 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              872 
_exptl_absorpt_coefficient_mu     11.540 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.1071 
_exptl_absorpt_correction_T_max   0.2062 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5589 
_diffrn_reflns_av_R_equivalents   0.0217 
_diffrn_reflns_av_sigmaI/netI     0.0219 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.52 
_diffrn_reflns_theta_max          27.48 
_reflns_number_total              1661 
_reflns_number_gt                 1624 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_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. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0125P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.483(15) 
_refine_ls_number_reflns          1661 
_refine_ls_number_parameters      134 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0134 
_refine_ls_R_factor_gt            0.0128 
_refine_ls_wR_factor_ref          0.0310 
_refine_ls_wR_factor_gt           0.0309 
_refine_ls_goodness_of_fit_ref    1.138 
_refine_ls_restrained_S_all       1.138 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ba1 Ba 0.50269(3) 0.520739(17) 0.463829(11) 0.00913(5) Uani 1 1 d . . . 
Cu1 Cu 0.51885(9) 0.25142(3) 0.26005(2) 0.00782(8) Uani 1 1 d . . . 
Cu2 Cu 0.10029(7) 0.01181(4) 0.27986(3) 0.00689(8) Uani 1 1 d . . . 
P1 P 0.01741(18) 0.30149(7) 0.37728(5) 0.00576(15) Uani 1 1 d . . . 
P2 P 0.01363(18) 0.22221(7) 0.13268(5) 0.00561(14) Uani 1 1 d . . . 
O1 O 0.2846(4) 0.3458(2) 0.33972(16) 0.0103(5) Uani 1 1 d . . . 
O2 O -0.0115(5) 0.14526(19) 0.37514(13) 0.0095(4) Uani 1 1 d . . . 
O3 O -0.0236(5) 0.3611(2) 0.47147(14) 0.0131(5) Uani 1 1 d . . . 
O4 O -0.1942(4) 0.3658(2) 0.31131(17) 0.0081(5) Uani 1 1 d . . . 
O5 O 0.2265(4) 0.1541(2) 0.19567(16) 0.0063(5) Uani 1 1 d . . . 
O6 O -0.2525(4) 0.1767(2) 0.16968(17) 0.0101(5) Uani 1 1 d . . . 
O7 O 0.0541(4) 0.3789(2) 0.13935(14) 0.0089(5) Uani 1 1 d . . . 
O8 O 0.0471(4) 0.1755(2) 0.03588(15) 0.0114(5) Uani 1 1 d . . . 
O9 O 0.4839(4) 0.0370(2) 0.35244(16) 0.0163(5) Uani 1 1 d . . . 
H9A H 0.618(7) -0.011(4) 0.353(2) 0.020 Uiso 1 1 d . . . 
H9B H 0.476(7) 0.055(4) 0.407(3) 0.020 Uiso 1 1 d . . . 
 
 
_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_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ba1 O1 2.727(2) . ? 
Ba1 O7 2.754(2) 2_565 ? 
Ba1 O8 2.770(2) 4_655 ? 
Ba1 O6 2.785(2) 4 ? 
Ba1 O2 2.850(2) 3_556 ? 
Ba1 O3 2.899(2) 1_655 ? 
Ba1 O5 3.007(2) 4_655 ? 
Ba1 O4 3.109(3) 1_655 ? 
Ba1 O3 3.132(3) . ? 
Ba1 O8 3.147(2) 2_565 ? 
Ba1 O8 3.214(2) 4 ? 
Ba1 P2 3.4724(12) 4_655 ? 
Cu1 O1 1.912(2) . ? 
Cu1 O6 1.912(2) 1_655 ? 
Cu1 O4 1.998(2) 1_655 ? 
Cu1 O5 2.014(2) . ? 
Cu2 O7 1.922(2) 4_545 ? 
Cu2 O5 1.961(2) . ? 
Cu2 O2 1.987(2) . ? 
Cu2 O4 2.005(2) 4_545 ? 
Cu2 O9 2.259(2) . ? 
Cu2 Ba1 3.7827(15) 3_456 ? 
P1 O3 1.505(2) . ? 
P1 O2 1.528(2) . ? 
P1 O1 1.546(2) . ? 
P1 O4 1.584(2) . ? 
P1 Ba1 3.6339(12) 1_455 ? 
P2 O8 1.492(2) . ? 
P2 O7 1.541(2) . ? 
P2 O6 1.541(2) . ? 
P2 O5 1.578(2) . ? 
P2 Ba1 3.4724(12) 4_645 ? 
P2 Ba1 3.5097(12) 2_564 ? 
P2 Ba1 3.5955(12) 4_545 ? 
O2 Ba1 2.850(2) 3_456 ? 
O3 Ba1 2.899(2) 1_455 ? 
O4 Cu1 1.998(2) 1_455 ? 
O4 Cu2 2.005(2) 4 ? 
O4 Ba1 3.109(3) 1_455 ? 
O5 Ba1 3.007(2) 4_645 ? 
O6 Cu1 1.912(2) 1_455 ? 
O6 Ba1 2.785(2) 4_545 ? 
O7 Cu2 1.922(2) 4 ? 
O7 Ba1 2.754(2) 2_564 ? 
O8 Ba1 2.770(2) 4_645 ? 
O8 Ba1 3.147(2) 2_564 ? 
O8 Ba1 3.214(2) 4_545 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Ba1 O7 142.52(7) . 2_565 ? 
O1 Ba1 O8 133.39(7) . 4_655 ? 
O7 Ba1 O8 83.97(6) 2_565 4_655 ? 
O1 Ba1 O6 71.64(7) . 4 ? 
O7 Ba1 O6 113.98(7) 2_565 4 ? 
O8 Ba1 O6 95.40(7) 4_655 4 ? 
O1 Ba1 O2 100.48(7) . 3_556 ? 
O7 Ba1 O2 55.48(6) 2_565 3_556 ? 
O8 Ba1 O2 109.18(7) 4_655 3_556 ? 
O6 Ba1 O2 150.71(7) 4 3_556 ? 
O1 Ba1 O3 92.26(7) . 1_655 ? 
O7 Ba1 O3 104.13(6) 2_565 1_655 ? 
O8 Ba1 O3 65.37(7) 4_655 1_655 ? 
O6 Ba1 O3 135.22(6) 4 1_655 ? 
O2 Ba1 O3 71.73(7) 3_556 1_655 ? 
O1 Ba1 O5 87.05(7) . 4_655 ? 
O7 Ba1 O5 127.91(6) 2_565 4_655 ? 
O8 Ba1 O5 51.41(6) 4_655 4_655 ? 
O6 Ba1 O5 55.98(6) 4 4_655 ? 
O2 Ba1 O5 153.27(7) 3_556 4_655 ? 
O3 Ba1 O5 82.44(6) 1_655 4_655 ? 
O1 Ba1 O4 55.31(7) . 1_655 ? 
O7 Ba1 O4 152.85(6) 2_565 1_655 ? 
O8 Ba1 O4 80.92(6) 4_655 1_655 ? 
O6 Ba1 O4 89.89(7) 4 1_655 ? 
O2 Ba1 O4 109.09(6) 3_556 1_655 ? 
O3 Ba1 O4 48.93(6) 1_655 1_655 ? 
O5 Ba1 O4 54.72(6) 4_655 1_655 ? 
O1 Ba1 O3 49.90(6) . . ? 
O7 Ba1 O3 92.90(6) 2_565 . ? 
O8 Ba1 O3 176.16(6) 4_655 . ? 
O6 Ba1 O3 83.83(6) 4 . ? 
O2 Ba1 O3 70.57(6) 3_556 . ? 
O3 Ba1 O3 117.72(7) 1_655 . ? 
O5 Ba1 O3 130.16(6) 4_655 . ? 
O4 Ba1 O3 102.82(6) 1_655 . ? 
O1 Ba1 O8 140.69(6) . 2_565 ? 
O7 Ba1 O8 49.32(6) 2_565 2_565 ? 
O8 Ba1 O8 63.73(4) 4_655 2_565 ? 
O6 Ba1 O8 71.56(7) 4 2_565 ? 
O2 Ba1 O8 104.79(6) 3_556 2_565 ? 
O3 Ba1 O8 123.99(5) 1_655 2_565 ? 
O5 Ba1 O8 83.73(6) 4_655 2_565 ? 
O4 Ba1 O8 137.32(5) 1_655 2_565 ? 
O3 Ba1 O8 112.51(5) . 2_565 ? 
O1 Ba1 O8 85.91(7) . 4 ? 
O7 Ba1 O8 74.84(6) 2_565 4 ? 
O8 Ba1 O8 119.11(7) 4_655 4 ? 
O6 Ba1 O8 48.39(6) 4 4 ? 
O2 Ba1 O8 103.99(7) 3_556 4 ? 
O3 Ba1 O8 174.99(5) 1_655 4 ? 
O5 Ba1 O8 102.09(6) 4_655 4 ? 
O4 Ba1 O8 132.30(6) 1_655 4 ? 
O3 Ba1 O8 57.71(6) . 4 ? 
O8 Ba1 O8 59.15(5) 2_565 4 ? 
O1 Ba1 P2 112.37(6) . 4_655 ? 
O7 Ba1 P2 104.63(5) 2_565 4_655 ? 
O8 Ba1 P2 24.50(5) 4_655 4_655 ? 
O6 Ba1 P2 75.11(5) 4 4_655 ? 
O2 Ba1 P2 132.22(5) 3_556 4_655 ? 
O3 Ba1 P2 73.21(5) 1_655 4_655 ? 
O5 Ba1 P2 26.98(4) 4_655 4_655 ? 
O4 Ba1 P2 67.79(5) 1_655 4_655 ? 
O3 Ba1 P2 156.69(4) . 4_655 ? 
O8 Ba1 P2 70.35(5) 2_565 4_655 ? 
O8 Ba1 P2 111.79(5) 4 4_655 ? 
O1 Cu1 O6 172.56(11) . 1_655 ? 
O1 Cu1 O4 88.53(10) . 1_655 ? 
O6 Cu1 O4 90.66(11) 1_655 1_655 ? 
O1 Cu1 O5 91.99(9) . . ? 
O6 Cu1 O5 87.88(9) 1_655 . ? 
O4 Cu1 O5 172.73(10) 1_655 . ? 
O7 Cu2 O5 174.86(9) 4_545 . ? 
O7 Cu2 O2 83.75(9) 4_545 . ? 
O5 Cu2 O2 94.15(9) . . ? 
O7 Cu2 O4 91.68(10) 4_545 4_545 ? 
O5 Cu2 O4 90.31(9) . 4_545 ? 
O2 Cu2 O4 175.30(9) . 4_545 ? 
O7 Cu2 O9 98.61(9) 4_545 . ? 
O5 Cu2 O9 85.71(9) . . ? 
O2 Cu2 O9 81.75(10) . . ? 
O4 Cu2 O9 100.09(9) 4_545 . ? 
O7 Cu2 Ba1 44.24(6) 4_545 3_456 ? 
O5 Cu2 Ba1 136.15(7) . 3_456 ? 
O2 Cu2 Ba1 47.61(6) . 3_456 ? 
O4 Cu2 Ba1 128.86(7) 4_545 3_456 ? 
O9 Cu2 Ba1 70.33(6) . 3_456 ? 
O3 P1 O2 112.86(12) . . ? 
O3 P1 O1 109.93(13) . . ? 
O2 P1 O1 110.95(14) . . ? 
O3 P1 O4 107.71(13) . . ? 
O2 P1 O4 108.26(14) . . ? 
O1 P1 O4 106.88(13) . . ? 
O3 P1 Ba1 62.62(9) . . ? 
O2 P1 Ba1 132.77(11) . . ? 
O1 P1 Ba1 47.41(9) . . ? 
O4 P1 Ba1 117.93(9) . . ? 
O3 P1 Ba1 49.78(9) . 1_455 ? 
O2 P1 Ba1 121.31(11) . 1_455 ? 
O1 P1 Ba1 127.73(10) . 1_455 ? 
O4 P1 Ba1 58.29(9) . 1_455 ? 
Ba1 P1 Ba1 92.31(3) . 1_455 ? 
O8 P2 O7 110.18(12) . . ? 
O8 P2 O6 110.28(13) . . ? 
O7 P2 O6 112.52(13) . . ? 
O8 P2 O5 109.98(13) . . ? 
O7 P2 O5 106.50(12) . . ? 
O6 P2 O5 107.25(12) . . ? 
O8 P2 Ba1 50.35(9) . 4_645 ? 
O7 P2 Ba1 119.10(9) . 4_645 ? 
O6 P2 Ba1 128.36(10) . 4_645 ? 
O5 P2 Ba1 59.85(9) . 4_645 ? 
O8 P2 Ba1 63.69(9) . 2_564 ? 
O7 P2 Ba1 48.92(8) . 2_564 ? 
O6 P2 Ba1 115.40(9) . 2_564 ? 
O5 P2 Ba1 136.38(9) . 2_564 ? 
Ba1 P2 Ba1 97.79(3) 4_645 2_564 ? 
O8 P2 Ba1 63.27(9) . 4_545 ? 
O7 P2 Ba1 131.62(9) . 4_545 ? 
O6 P2 Ba1 47.08(9) . 4_545 ? 
O5 P2 Ba1 121.01(9) . 4_545 ? 
Ba1 P2 Ba1 93.84(3) 4_645 4_545 ? 
Ba1 P2 Ba1 95.53(3) 2_564 4_545 ? 
P1 O1 Cu1 130.22(14) . . ? 
P1 O1 Ba1 107.93(12) . . ? 
Cu1 O1 Ba1 116.21(10) . . ? 
P1 O2 Cu2 129.50(13) . . ? 
P1 O2 Ba1 123.00(11) . 3_456 ? 
Cu2 O2 Ba1 101.40(8) . 3_456 ? 
P1 O3 Ba1 106.87(11) . 1_455 ? 
P1 O3 Ba1 92.11(11) . . ? 
Ba1 O3 Ba1 117.72(7) 1_455 . ? 
P1 O4 Cu1 121.22(12) . 1_455 ? 
P1 O4 Cu2 121.03(13) . 4 ? 
Cu1 O4 Cu2 109.04(11) 1_455 4 ? 
P1 O4 Ba1 96.01(11) . 1_455 ? 
Cu1 O4 Ba1 99.44(9) 1_455 1_455 ? 
Cu2 O4 Ba1 104.60(9) 4 1_455 ? 
P2 O5 Cu2 115.41(12) . . ? 
P2 O5 Cu1 126.57(13) . . ? 
Cu2 O5 Cu1 106.82(11) . . ? 
P2 O5 Ba1 93.17(10) . 4_645 ? 
Cu2 O5 Ba1 109.47(9) . 4_645 ? 
Cu1 O5 Ba1 102.38(8) . 4_645 ? 
P2 O6 Cu1 132.99(15) . 1_455 ? 
P2 O6 Ba1 109.01(12) . 4_545 ? 
Cu1 O6 Ba1 113.71(10) 1_455 4_545 ? 
P2 O7 Cu2 130.39(13) . 4 ? 
P2 O7 Ba1 106.12(10) . 2_564 ? 
Cu2 O7 Ba1 106.63(9) 4 2_564 ? 
P2 O8 Ba1 105.15(11) . 4_645 ? 
P2 O8 Ba1 91.16(9) . 2_564 ? 
Ba1 O8 Ba1 125.44(7) 4_645 2_564 ? 
P2 O8 Ba1 92.24(10) . 4_545 ? 
Ba1 O8 Ba1 119.11(7) 4_645 4_545 ? 
Ba1 O8 Ba1 111.62(6) 2_564 4_545 ? 
 
_diffrn_measured_fraction_theta_max    0.985 
_diffrn_reflns_theta_full              27.48 
_diffrn_measured_fraction_theta_full   0.985 
_refine_diff_density_max    0.400 
_refine_diff_density_min   -0.503 
_refine_diff_density_rms    0.101 
