data_NaIn3H13P5O19
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'H13 In3 Na O19 P5' 
_chemical_formula_sum 
 'H13 In3 Na O19 P5' 
_chemical_formula_weight          839.40 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Na'  'Na'   0.0362   0.0249 
 '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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_H-M    'P2(1)/c' 
 
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                    12.166(2) 
_cell_length_b                    12.6128(11) 
_cell_length_c                    13.073(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  116.860(8) 
_cell_angle_gamma                 90.00 
_cell_volume                      1789.5(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           4402
_cell_measurement_theta_min             2.3776
_cell_measurement_theta_max             27.5322
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Colorless' 
_exptl_crystal_size_max           0.11 
_exptl_crystal_size_mid           0.03 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.116 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1592 
_exptl_absorpt_coefficient_mu     4.399 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.8532
_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   'Mercury70 (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19347 
_diffrn_reflns_av_R_equivalents   0.0517 
_diffrn_reflns_av_sigmaI/netI     0.0397 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.38 
_diffrn_reflns_theta_max          27.46 
_reflns_number_total              4090 
_reflns_number_gt                 3689 
_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)+(0.0192P)²+16.7214P] 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_number_reflns          4090 
_refine_ls_number_parameters      268 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0447 
_refine_ls_R_factor_gt            0.0378 
_refine_ls_wR_factor_ref          0.0714 
_refine_ls_wR_factor_gt           0.0682 
_refine_ls_goodness_of_fit_ref    0.992 
_refine_ls_restrained_S_all       0.992 
_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 
Na1 Na 1.3371(2) 0.2303(2) 0.9253(2) 0.0235(5) Uani 1 1 d . . . 
In1 In 1.09124(3) 0.22623(3) 0.47468(3) 0.01149(9) Uani 1 1 d . . . 
In2 In 0.67780(3) 0.01524(3) 0.22045(3) 0.01057(9) Uani 1 1 d . . . 
In3 In 0.72719(3) -0.01177(3) 0.74106(3) 0.01043(9) Uani 1 1 d . . . 
P1 P 1.36662(12) 0.24675(11) 0.70607(12) 0.0106(3) Uani 1 1 d . . . 
P2 P 1.05426(13) 0.31086(11) 0.70419(12) 0.0119(3) Uani 1 1 d . . . 
P3 P 0.78444(13) 0.25238(11) 0.30065(12) 0.0117(3) Uani 1 1 d . . . 
P4 P 0.62744(13) 0.01148(11) -0.05889(12) 0.0112(3) Uani 1 1 d . . . 
P5 P 0.77901(13) 0.01354(11) 0.50974(12) 0.0115(3) Uani 1 1 d . . . 
O1 O 1.3561(4) 0.3387(3) 0.7755(3) 0.0164(8) Uani 1 1 d . . . 
O2 O 1.3490(4) 0.1468(3) 0.7610(4) 0.0195(9) Uani 1 1 d . . . 
O3 O 1.2843(3) 0.2546(3) 0.5775(3) 0.0157(8) Uani 1 1 d . . . 
O4 O 1.1211(4) 0.2697(3) 0.8265(3) 0.0168(8) Uani 1 1 d . . . 
O5 O 1.0672(4) 0.2281(3) 0.6254(3) 0.0171(8) Uani 1 1 d . . . 
O6 O 1.0940(3) 0.4217(3) 0.6888(3) 0.0159(8) Uani 1 1 d . . . 
O7 O 0.8039(4) 0.3579(3) 0.2557(4) 0.0172(8) Uani 1 1 d . . . 
O8 O 0.9029(4) 0.1965(3) 0.3798(4) 0.0186(9) Uani 1 1 d . . . 
O9 O 0.7058(4) 0.1788(3) 0.2010(3) 0.0172(8) Uani 1 1 d . . . 
O10 O 0.6714(4) -0.0331(3) 0.0618(3) 0.0179(8) Uani 1 1 d . . . 
O11 O 0.5135(4) -0.0453(3) -0.1456(3) 0.0178(8) Uani 1 1 d . . . 
O12 O 0.7316(3) 0.0085(3) -0.0940(3) 0.0148(8) Uani 1 1 d . . . 
O13 O 0.6861(4) 0.0418(3) 0.3862(3) 0.0159(8) Uani 1 1 d . . . 
O14 O 0.8822(3) -0.0584(3) 0.5165(3) 0.0154(8) Uani 1 1 d . . . 
O15 O 0.7083(4) -0.0285(3) 0.5715(3) 0.0176(8) Uani 1 1 d . . . 
O1W O 1.5429(4) 0.2925(4) 1.0132(4) 0.0323(11) Uani 1 1 d . . . 
H1WA H 1.5884 0.2490 1.0002 0.048 Uiso 1 1 d R . . 
H1WB H 1.5460 0.3527 0.9856 0.048 Uiso 1 1 d R . . 
O2W O 1.0646(4) 0.3979(3) 0.4482(4) 0.0202(9) Uani 1 1 d . . . 
H2WA H 0.9887 0.4108 0.4062 0.030 Uiso 1 1 d R . . 
H2WB H 1.0880 0.4284 0.5127 0.030 Uiso 1 1 d R . . 
O3W O 0.8762(3) -0.0198(3) 0.2895(3) 0.0183(8) Uani 1 1 d . . . 
H3WA H 0.9178 0.0336 0.3268 0.028 Uiso 1 1 d R . . 
H3WB H 0.8939 -0.0731 0.3339 0.028 Uiso 1 1 d R . . 
O4W O 0.5413(4) 0.0556(3) 0.6586(4) 0.0195(9) Uani 1 1 d . . . 
H4WA H 0.5412 0.1103 0.6207 0.029 Uiso 1 1 d R . . 
H4WB H 0.4917 0.0099 0.6136 0.029 Uiso 1 1 d R . . 
H1 H 1.482(6) 0.247(5) 0.725(6) 0.025 Uiso 1 1 d . . . 
H2 H 0.941(6) 0.321(5) 0.676(6) 0.025 Uiso 1 1 d . . . 
H3 H 0.718(6) 0.269(5) 0.360(6) 0.025 Uiso 1 1 d . . . 
H4 H 0.601(6) 0.112(5) -0.052(6) 0.025 Uiso 1 1 d . . . 
H5 H 0.835(6) 0.107(5) 0.562(6) 0.025 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 
Na1 O3 2.358(4) 4_566 ? 
Na1 O1W 2.368(5) . ? 
Na1 O4 2.399(5) . ? 
Na1 O2 2.455(5) . ? 
Na1 O1 2.483(5) . ? 
Na1 O10 2.497(5) 3_756 ? 
Na1 P1 3.052(3) . ? 
Na1 In1 3.378(2) 4_566 ? 
Na1 P4 3.442(3) 3_756 ? 
Na1 In2 3.597(3) 3_756 ? 
Na1 In3 3.794(3) 2_756 ? 
In1 O8 2.089(4) . ? 
In1 O5 2.118(4) . ? 
In1 O4 2.126(4) 4_565 ? 
In1 O14 2.136(4) 3_756 ? 
In1 O3 2.145(4) . ? 
In1 O2W 2.194(4) . ? 
In1 Na1 3.378(2) 4_565 ? 
In2 O2 2.101(4) 3_756 ? 
In2 O11 2.111(4) 3_655 ? 
In2 O9 2.125(4) . ? 
In2 O10 2.129(4) . ? 
In2 O13 2.150(4) . ? 
In2 O3W 2.206(4) . ? 
In2 Na1 3.597(3) 3_756 ? 
In3 O1 2.105(4) 2_746 ? 
In3 O6 2.115(4) 2_746 ? 
In3 O7 2.125(4) 4_566 ? 
In3 O15 2.133(4) . ? 
In3 O12 2.148(4) 1_556 ? 
In3 O4W 2.189(4) . ? 
In3 Na1 3.794(3) 2_746 ? 
P1 O2 1.513(4) . ? 
P1 O1 1.514(4) . ? 
P1 O3 1.522(4) . ? 
P2 O4 1.521(4) . ? 
P2 O6 1.522(4) . ? 
P2 O5 1.524(4) . ? 
P3 O8 1.515(4) . ? 
P3 O7 1.516(4) . ? 
P3 O9 1.532(4) . ? 
P4 O11 1.516(4) . ? 
P4 O10 1.526(4) . ? 
P4 O12 1.531(4) . ? 
P4 Na1 3.442(3) 3_756 ? 
P5 O15 1.517(4) . ? 
P5 O14 1.519(4) . ? 
P5 O13 1.537(4) . ? 
O1 In3 2.105(4) 2_756 ? 
O2 In2 2.101(4) 3_756 ? 
O3 Na1 2.358(4) 4_565 ? 
O4 In1 2.126(4) 4_566 ? 
O6 In3 2.115(4) 2_756 ? 
O7 In3 2.125(4) 4_565 ? 
O10 Na1 2.497(5) 3_756 ? 
O11 In2 2.111(4) 3_655 ? 
O12 In3 2.148(4) 1_554 ? 
O14 In1 2.136(4) 3_756 ? 
 
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 
O3 Na1 O1W 101.23(17) 4_566 . ? 
O3 Na1 O4 77.75(15) 4_566 . ? 
O1W Na1 O4 148.59(19) . . ? 
O3 Na1 O2 156.84(18) 4_566 . ? 
O1W Na1 O2 95.71(17) . . ? 
O4 Na1 O2 95.82(16) . . ? 
O3 Na1 O1 141.11(17) 4_566 . ? 
O1W Na1 O1 75.26(17) . . ? 
O4 Na1 O1 86.02(15) . . ? 
O2 Na1 O1 58.85(14) . . ? 
O3 Na1 O10 89.34(15) 4_566 3_756 ? 
O1W Na1 O10 111.36(17) . 3_756 ? 
O4 Na1 O10 100.05(16) . 3_756 ? 
O2 Na1 O10 69.69(14) . 3_756 ? 
O1 Na1 O10 128.53(16) . 3_756 ? 
O3 Na1 P1 168.25(14) 4_566 . ? 
O1W Na1 P1 83.46(14) . . ? 
O4 Na1 P1 92.60(12) . . ? 
O2 Na1 P1 29.41(10) . . ? 
O1 Na1 P1 29.51(9) . . ? 
O10 Na1 P1 99.05(12) 3_756 . ? 
O3 Na1 In1 39.06(10) 4_566 4_566 ? 
O1W Na1 In1 133.38(14) . 4_566 ? 
O4 Na1 In1 38.73(10) . 4_566 ? 
O2 Na1 In1 130.13(13) . 4_566 ? 
O1 Na1 In1 117.84(12) . 4_566 ? 
O10 Na1 In1 94.69(12) 3_756 4_566 ? 
P1 Na1 In1 131.18(8) . 4_566 ? 
O3 Na1 P4 70.32(12) 4_566 3_756 ? 
O1W Na1 P4 100.65(14) . 3_756 ? 
O4 Na1 P4 108.22(13) . 3_756 ? 
O2 Na1 P4 91.20(12) . 3_756 ? 
O1 Na1 P4 148.52(13) . 3_756 ? 
O10 Na1 P4 23.58(9) 3_756 3_756 ? 
P1 Na1 P4 119.72(8) . 3_756 ? 
In1 Na1 P4 88.04(6) 4_566 3_756 ? 
O3 Na1 In2 123.29(13) 4_566 3_756 ? 
O1W Na1 In2 109.38(13) . 3_756 ? 
O4 Na1 In2 96.47(12) . 3_756 ? 
O2 Na1 In2 34.52(10) . 3_756 ? 
O1 Na1 In2 93.25(11) . 3_756 ? 
O10 Na1 In2 35.42(9) 3_756 3_756 ? 
P1 Na1 In2 63.92(5) . 3_756 ? 
In1 Na1 In2 113.83(7) 4_566 3_756 ? 
P4 Na1 In2 58.07(5) 3_756 3_756 ? 
O3 Na1 In3 110.49(13) 4_566 2_756 ? 
O1W Na1 In3 83.85(14) . 2_756 ? 
O4 Na1 In3 67.75(11) . 2_756 ? 
O2 Na1 In3 86.81(11) . 2_756 ? 
O1 Na1 In3 31.14(9) . 2_756 ? 
O10 Na1 In3 152.69(13) 3_756 2_756 ? 
P1 Na1 In3 58.97(5) . 2_756 ? 
In1 Na1 In3 89.95(6) 4_566 2_756 ? 
P4 Na1 In3 175.25(8) 3_756 2_756 ? 
In2 Na1 In3 119.12(6) 3_756 2_756 ? 
O8 In1 O5 88.79(16) . . ? 
O8 In1 O4 93.23(16) . 4_565 ? 
O5 In1 O4 177.38(16) . 4_565 ? 
O8 In1 O14 87.28(15) . 3_756 ? 
O5 In1 O14 92.39(15) . 3_756 ? 
O4 In1 O14 89.36(15) 4_565 3_756 ? 
O8 In1 O3 177.94(15) . . ? 
O5 In1 O3 89.29(15) . . ? 
O4 In1 O3 88.71(15) 4_565 . ? 
O14 In1 O3 92.04(15) 3_756 . ? 
O8 In1 O2W 92.25(15) . . ? 
O5 In1 O2W 93.62(15) . . ? 
O4 In1 O2W 84.65(15) 4_565 . ? 
O14 In1 O2W 173.96(15) 3_756 . ? 
O3 In1 O2W 88.63(15) . . ? 
O8 In1 Na1 138.11(12) . 4_565 ? 
O5 In1 Na1 133.01(12) . 4_565 ? 
O4 In1 Na1 44.91(11) 4_565 4_565 ? 
O14 In1 Na1 92.64(11) 3_756 4_565 ? 
O3 In1 Na1 43.85(11) . 4_565 ? 
O2W In1 Na1 83.69(12) . 4_565 ? 
O2 In2 O11 91.83(16) 3_756 3_655 ? 
O2 In2 O9 179.55(16) 3_756 . ? 
O11 In2 O9 88.44(15) 3_655 . ? 
O2 In2 O10 83.95(16) 3_756 . ? 
O11 In2 O10 92.98(15) 3_655 . ? 
O9 In2 O10 95.69(16) . . ? 
O2 In2 O13 88.53(15) 3_756 . ? 
O11 In2 O13 88.82(15) 3_655 . ? 
O9 In2 O13 91.83(15) . . ? 
O10 In2 O13 172.31(15) . . ? 
O2 In2 O3W 87.49(16) 3_756 . ? 
O11 In2 O3W 176.83(15) 3_655 . ? 
O9 In2 O3W 92.21(15) . . ? 
O10 In2 O3W 83.88(15) . . ? 
O13 In2 O3W 94.25(14) . . ? 
O2 In2 Na1 41.46(12) 3_756 3_756 ? 
O11 In2 Na1 97.33(11) 3_655 3_756 ? 
O9 In2 Na1 138.15(12) . 3_756 ? 
O10 In2 Na1 42.82(11) . 3_756 ? 
O13 In2 Na1 129.53(11) . 3_756 ? 
O3W In2 Na1 80.12(11) . 3_756 ? 
O1 In3 O6 92.38(15) 2_746 2_746 ? 
O1 In3 O7 177.61(15) 2_746 4_566 ? 
O6 In3 O7 89.99(15) 2_746 4_566 ? 
O1 In3 O15 89.05(15) 2_746 . ? 
O6 In3 O15 91.05(15) 2_746 . ? 
O7 In3 O15 91.18(15) 4_566 . ? 
O1 In3 O12 90.16(15) 2_746 1_556 ? 
O6 In3 O12 93.30(15) 2_746 1_556 ? 
O7 In3 O12 89.42(15) 4_566 1_556 ? 
O15 In3 O12 175.61(15) . 1_556 ? 
O1 In3 O4W 87.43(16) 2_746 . ? 
O6 In3 O4W 176.70(15) 2_746 . ? 
O7 In3 O4W 90.22(15) 4_566 . ? 
O15 In3 O4W 85.65(15) . . ? 
O12 In3 O4W 89.99(15) 1_556 . ? 
O1 In3 Na1 37.58(11) 2_746 2_746 ? 
O6 In3 Na1 79.25(11) 2_746 2_746 ? 
O7 In3 Na1 143.48(11) 4_566 2_746 ? 
O15 In3 Na1 54.69(12) . 2_746 ? 
O12 In3 Na1 125.65(11) 1_556 2_746 ? 
O4W In3 Na1 98.68(12) . 2_746 ? 
O2 P1 O1 106.6(2) . . ? 
O2 P1 O3 114.5(2) . . ? 
O1 P1 O3 114.9(2) . . ? 
O2 P1 Na1 52.83(17) . . ? 
O1 P1 Na1 53.91(16) . . ? 
O3 P1 Na1 138.05(16) . . ? 
O4 P2 O6 113.7(2) . . ? 
O4 P2 O5 107.9(2) . . ? 
O6 P2 O5 113.8(2) . . ? 
O8 P3 O7 114.0(2) . . ? 
O8 P3 O9 109.6(2) . . ? 
O7 P3 O9 110.4(2) . . ? 
O11 P4 O10 111.9(2) . . ? 
O11 P4 O12 111.5(2) . . ? 
O10 P4 O12 110.5(2) . . ? 
O11 P4 Na1 79.85(17) . 3_756 ? 
O10 P4 Na1 40.89(16) . 3_756 ? 
O12 P4 Na1 101.50(16) . 3_756 ? 
O15 P5 O14 114.4(2) . . ? 
O15 P5 O13 108.4(2) . . ? 
O14 P5 O13 113.3(2) . . ? 
P1 O1 In3 142.4(2) . 2_756 ? 
P1 O1 Na1 96.58(19) . . ? 
In3 O1 Na1 111.28(17) 2_756 . ? 
P1 O2 In2 158.1(3) . 3_756 ? 
P1 O2 Na1 97.8(2) . . ? 
In2 O2 Na1 104.02(17) 3_756 . ? 
P1 O3 In1 132.0(2) . . ? 
P1 O3 Na1 130.0(2) . 4_565 ? 
In1 O3 Na1 97.09(16) . 4_565 ? 
P2 O4 In1 136.0(2) . 4_566 ? 
P2 O4 Na1 124.9(2) . . ? 
In1 O4 Na1 96.36(16) 4_566 . ? 
P2 O5 In1 137.4(2) . . ? 
P2 O6 In3 129.3(2) . 2_756 ? 
P3 O7 In3 134.3(2) . 4_565 ? 
P3 O8 In1 140.5(2) . . ? 
P3 O9 In2 124.0(2) . . ? 
P4 O10 In2 138.0(2) . . ? 
P4 O10 Na1 115.5(2) . 3_756 ? 
In2 O10 Na1 101.77(16) . 3_756 ? 
P4 O11 In2 134.9(2) . 3_655 ? 
P4 O12 In3 130.9(2) . 1_554 ? 
P5 O13 In2 134.4(2) . . ? 
P5 O14 In1 134.1(2) . 3_756 ? 
P5 O15 In3 134.3(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              27.46 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.877 
_refine_diff_density_min   -0.892 
_refine_diff_density_rms    0.178 


#===end



data_RbInH2P2O6   
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'H2 In O6 P2 Rb' 
_chemical_formula_sum 
 'H2 In O6 P2 Rb' 
_chemical_formula_weight          360.25 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 '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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Rb'  'Rb'  -0.9393   2.9676 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Trigonal' 
_symmetry_space_group_name_H-M    'P6(3)mc' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 '-x, -y, z+1/2' 
 'y, -x+y, z+1/2' 
 'x-y, x, z+1/2' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 'y, x, z+1/2' 
 'x-y, -y, z+1/2' 
 '-x, -x+y, z+1/2' 
 
_cell_length_a                    5.4770(3) 
_cell_length_b                    5.4770(3) 
_cell_length_c                    13.0083(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      337.94(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1064
_cell_measurement_theta_min             3.1321
_cell_measurement_theta_max             27.4160
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Colorless' 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.540 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              332 
_exptl_absorpt_coefficient_mu     11.095 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.7801 
_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   'Saturn724+ (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2380 
_diffrn_reflns_av_R_equivalents   0.0638 
_diffrn_reflns_av_sigmaI/netI     0.0265 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        7 
_diffrn_reflns_limit_k_min        -7 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          4.30 
_diffrn_reflns_theta_max          27.32 
_reflns_number_total              328 
_reflns_number_gt                 327 
_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)+(0.0356P)²+3.9826P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.030(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.08(2) 
_refine_ls_number_reflns          328 
_refine_ls_number_parameters      26 
_refine_ls_number_restraints      13 
_refine_ls_R_factor_all           0.0304 
_refine_ls_R_factor_gt            0.0304 
_refine_ls_wR_factor_ref          0.0736 
_refine_ls_wR_factor_gt           0.0736 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.016 
_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 
Rb1 Rb 0.3333 0.6667 0.81454(12) 0.0220(5) Uani 1 6 d S . . 
In1 In -0.3333 0.3333 1.020370(16) 0.0119(4) Uani 1 6 d S . . 
P1 P 0.3333 0.6667 1.1469(3) 0.0130(10) Uani 1 6 d S . . 
P2 P 0.0000 1.0000 0.9592(3) 0.0127(8) Uani 1 6 d S . . 
O1 O -0.1513(6) 0.6974(12) 0.9217(5) 0.0152(13) Uani 1 2 d SU . . 
O2 O 0.0253(16) 0.5127(8) 1.1176(6) 0.0273(16) Uani 1 2 d SU . . 
 
 
_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 
Rb1 O2 3.075(8) 4_564 ? 
Rb1 O2 3.075(8) 6_664 ? 
Rb1 O2 3.075(8) 5_554 ? 
Rb1 O1 3.076(3) 2_675 ? 
Rb1 O1 3.076(3) 3_455 ? 
Rb1 O1 3.076(3) 1_655 ? 
Rb1 O1 3.076(3) 3_565 ? 
Rb1 O1 3.076(3) . ? 
Rb1 O1 3.076(3) 2_665 ? 
Rb1 P2 3.680(2) . ? 
Rb1 P2 3.680(2) 1_655 ? 
Rb1 P2 3.680(2) 1_545 ? 
In1 O2 2.120(7) . ? 
In1 O2 2.120(7) 3_455 ? 
In1 O2 2.120(7) 2_565 ? 
In1 O1 2.152(6) 3_455 ? 
In1 O1 2.152(6) 2_565 ? 
In1 O1 2.152(6) . ? 
In1 Rb1 3.8266(17) 4_565 ? 
In1 Rb1 4.1435(11) 1_445 ? 
In1 Rb1 4.1435(11) 1_455 ? 
P1 O2 1.510(8) . ? 
P1 O2 1.510(8) 3_565 ? 
P1 O2 1.510(7) 2_665 ? 
P1 Rb1 3.841(3) 4_675 ? 
P1 Rb1 3.841(3) 4_565 ? 
P1 Rb1 3.841(3) 4_665 ? 
P2 O1 1.516(6) . ? 
P2 O1 1.516(6) 2_675 ? 
P2 O1 1.516(6) 3_465 ? 
P2 Rb1 3.680(2) 1_455 ? 
P2 Rb1 3.680(2) 1_565 ? 
O1 Rb1 3.076(3) 1_455 ? 
O2 Rb1 3.075(8) 4_565 ? 
 
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 
O2 Rb1 O2 57.3(2) 4_564 6_664 ? 
O2 Rb1 O2 57.3(2) 4_564 5_554 ? 
O2 Rb1 O2 57.3(2) 6_664 5_554 ? 
O2 Rb1 O1 110.56(11) 4_564 2_675 ? 
O2 Rb1 O1 87.93(17) 6_664 2_675 ? 
O2 Rb1 O1 144.79(15) 5_554 2_675 ? 
O2 Rb1 O1 87.93(17) 4_564 3_455 ? 
O2 Rb1 O1 144.79(15) 6_664 3_455 ? 
O2 Rb1 O1 110.56(11) 5_554 3_455 ? 
O1 Rb1 O1 101.08(14) 2_675 3_455 ? 
O2 Rb1 O1 144.79(15) 4_564 1_655 ? 
O2 Rb1 O1 110.56(11) 6_664 1_655 ? 
O2 Rb1 O1 87.93(17) 5_554 1_655 ? 
O1 Rb1 O1 101.08(14) 2_675 1_655 ? 
O1 Rb1 O1 101.08(14) 3_455 1_655 ? 
O2 Rb1 O1 144.79(15) 4_564 3_565 ? 
O2 Rb1 O1 87.93(17) 6_664 3_565 ? 
O2 Rb1 O1 110.56(11) 5_554 3_565 ? 
O1 Rb1 O1 58.2(2) 2_675 3_565 ? 
O1 Rb1 O1 125.8(2) 3_455 3_565 ? 
O1 Rb1 O1 47.7(2) 1_655 3_565 ? 
O2 Rb1 O1 87.93(17) 4_564 . ? 
O2 Rb1 O1 110.56(11) 6_664 . ? 
O2 Rb1 O1 144.79(15) 5_554 . ? 
O1 Rb1 O1 47.7(2) 2_675 . ? 
O1 Rb1 O1 58.2(2) 3_455 . ? 
O1 Rb1 O1 125.8(2) 1_655 . ? 
O1 Rb1 O1 101.08(14) 3_565 . ? 
O2 Rb1 O1 110.56(11) 4_564 2_665 ? 
O2 Rb1 O1 144.79(15) 6_664 2_665 ? 
O2 Rb1 O1 87.93(17) 5_554 2_665 ? 
O1 Rb1 O1 125.8(2) 2_675 2_665 ? 
O1 Rb1 O1 47.7(2) 3_455 2_665 ? 
O1 Rb1 O1 58.2(2) 1_655 2_665 ? 
O1 Rb1 O1 101.08(14) 3_565 2_665 ? 
O1 Rb1 O1 101.08(15) . 2_665 ? 
O2 Rb1 P2 100.86(10) 4_564 . ? 
O2 Rb1 P2 100.86(10) 6_664 . ? 
O2 Rb1 P2 154.36(15) 5_554 . ? 
O1 Rb1 P2 23.85(11) 2_675 . ? 
O1 Rb1 P2 78.99(11) 3_455 . ? 
O1 Rb1 P2 114.23(13) 1_655 . ? 
O1 Rb1 P2 78.99(11) 3_565 . ? 
O1 Rb1 P2 23.85(11) . . ? 
O1 Rb1 P2 114.23(13) 2_665 . ? 
O2 Rb1 P2 154.36(16) 4_564 1_655 ? 
O2 Rb1 P2 100.86(10) 6_664 1_655 ? 
O2 Rb1 P2 100.86(10) 5_554 1_655 ? 
O1 Rb1 P2 78.99(11) 2_675 1_655 ? 
O1 Rb1 P2 114.23(13) 3_455 1_655 ? 
O1 Rb1 P2 23.85(11) 1_655 1_655 ? 
O1 Rb1 P2 23.85(11) 3_565 1_655 ? 
O1 Rb1 P2 114.23(13) . 1_655 ? 
O1 Rb1 P2 78.99(11) 2_665 1_655 ? 
P2 Rb1 P2 96.17(8) . 1_655 ? 
O2 Rb1 P2 100.86(10) 4_564 1_545 ? 
O2 Rb1 P2 154.36(16) 6_664 1_545 ? 
O2 Rb1 P2 100.86(10) 5_554 1_545 ? 
O1 Rb1 P2 114.23(13) 2_675 1_545 ? 
O1 Rb1 P2 23.85(11) 3_455 1_545 ? 
O1 Rb1 P2 78.99(11) 1_655 1_545 ? 
O1 Rb1 P2 114.23(13) 3_565 1_545 ? 
O1 Rb1 P2 78.99(11) . 1_545 ? 
O1 Rb1 P2 23.85(11) 2_665 1_545 ? 
P2 Rb1 P2 96.17(8) . 1_545 ? 
P2 Rb1 P2 96.17(8) 1_655 1_545 ? 
O2 In1 O2 88.0(3) . 3_455 ? 
O2 In1 O2 88.0(3) . 2_565 ? 
O2 In1 O2 88.0(3) 3_455 2_565 ? 
O2 In1 O1 91.95(18) . 3_455 ? 
O2 In1 O1 91.95(18) 3_455 3_455 ? 
O2 In1 O1 180.0(3) 2_565 3_455 ? 
O2 In1 O1 180.0(2) . 2_565 ? 
O2 In1 O1 91.95(19) 3_455 2_565 ? 
O2 In1 O1 91.95(18) 2_565 2_565 ? 
O1 In1 O1 88.1(3) 3_455 2_565 ? 
O2 In1 O1 91.95(19) . . ? 
O2 In1 O1 180.0(4) 3_455 . ? 
O2 In1 O1 91.95(18) 2_565 . ? 
O1 In1 O1 88.1(3) 3_455 . ? 
O1 In1 O1 88.1(3) 2_565 . ? 
O2 In1 Rb1 53.4(2) . 4_565 ? 
O2 In1 Rb1 53.4(2) 3_455 4_565 ? 
O2 In1 Rb1 53.4(2) 2_565 4_565 ? 
O1 In1 Rb1 126.63(17) 3_455 4_565 ? 
O1 In1 Rb1 126.63(17) 2_565 4_565 ? 
O1 In1 Rb1 126.63(17) . 4_565 ? 
O2 In1 Rb1 133.78(8) . 1_445 ? 
O2 In1 Rb1 76.9(2) 3_455 1_445 ? 
O2 In1 Rb1 133.78(8) 2_565 1_445 ? 
O1 In1 Rb1 46.23(7) 3_455 1_445 ? 
O1 In1 Rb1 46.23(7) 2_565 1_445 ? 
O1 In1 Rb1 103.12(17) . 1_445 ? 
Rb1 In1 Rb1 130.256(17) 4_565 1_445 ? 
O2 In1 Rb1 76.9(2) . . ? 
O2 In1 Rb1 133.78(8) 3_455 . ? 
O2 In1 Rb1 133.78(8) 2_565 . ? 
O1 In1 Rb1 46.23(7) 3_455 . ? 
O1 In1 Rb1 103.12(17) 2_565 . ? 
O1 In1 Rb1 46.23(7) . . ? 
Rb1 In1 Rb1 130.256(18) 4_565 . ? 
Rb1 In1 Rb1 82.74(3) 1_445 . ? 
O2 In1 Rb1 133.78(8) . 1_455 ? 
O2 In1 Rb1 133.78(8) 3_455 1_455 ? 
O2 In1 Rb1 76.9(2) 2_565 1_455 ? 
O1 In1 Rb1 103.12(17) 3_455 1_455 ? 
O1 In1 Rb1 46.23(7) 2_565 1_455 ? 
O1 In1 Rb1 46.23(7) . 1_455 ? 
Rb1 In1 Rb1 130.256(17) 4_565 1_455 ? 
Rb1 In1 Rb1 82.74(3) 1_445 1_455 ? 
Rb1 In1 Rb1 82.74(3) . 1_455 ? 
O2 P1 O2 113.9(3) . 3_565 ? 
O2 P1 O2 113.9(3) . 2_665 ? 
O2 P1 O2 113.9(3) 3_565 2_665 ? 
O2 P1 Rb1 122.79(18) . 4_675 ? 
O2 P1 Rb1 49.2(3) 3_565 4_675 ? 
O2 P1 Rb1 122.79(18) 2_665 4_675 ? 
O2 P1 Rb1 49.2(3) . 4_565 ? 
O2 P1 Rb1 122.79(18) 3_565 4_565 ? 
O2 P1 Rb1 122.79(18) 2_665 4_565 ? 
Rb1 P1 Rb1 90.95(8) 4_675 4_565 ? 
O2 P1 Rb1 122.79(18) . 4_665 ? 
O2 P1 Rb1 122.79(18) 3_565 4_665 ? 
O2 P1 Rb1 49.2(3) 2_665 4_665 ? 
Rb1 P1 Rb1 90.95(8) 4_675 4_665 ? 
Rb1 P1 Rb1 90.95(8) 4_565 4_665 ? 
O1 P2 O1 110.1(3) . 2_675 ? 
O1 P2 O1 110.1(3) . 3_465 ? 
O1 P2 O1 110.1(3) 2_675 3_465 ? 
O1 P2 Rb1 55.14(13) . . ? 
O1 P2 Rb1 55.14(13) 2_675 . ? 
O1 P2 Rb1 130.4(3) 3_465 . ? 
O1 P2 Rb1 55.14(13) . 1_455 ? 
O1 P2 Rb1 130.4(3) 2_675 1_455 ? 
O1 P2 Rb1 55.14(13) 3_465 1_455 ? 
Rb1 P2 Rb1 96.17(8) . 1_455 ? 
O1 P2 Rb1 130.4(3) . 1_565 ? 
O1 P2 Rb1 55.14(13) 2_675 1_565 ? 
O1 P2 Rb1 55.14(13) 3_465 1_565 ? 
Rb1 P2 Rb1 96.17(8) . 1_565 ? 
Rb1 P2 Rb1 96.17(8) 1_455 1_565 ? 
P2 O1 In1 124.6(4) . . ? 
P2 O1 Rb1 101.01(16) . 1_455 ? 
In1 O1 Rb1 103.43(13) . 1_455 ? 
P2 O1 Rb1 101.01(16) . . ? 
In1 O1 Rb1 103.43(13) . . ? 
Rb1 O1 Rb1 125.8(2) 1_455 . ? 
P1 O2 In1 158.0(5) . . ? 
P1 O2 Rb1 109.0(4) . 4_565 ? 
In1 O2 Rb1 93.0(3) . 4_565 ? 
 
_diffrn_measured_fraction_theta_max    0.983 
_diffrn_reflns_theta_full              27.32 
_diffrn_measured_fraction_theta_full   0.983 
_refine_diff_density_max    0.496 
_refine_diff_density_min   -1.316 
_refine_diff_density_rms    0.167 


#===end


data_CsInH2P2O6  
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'H2 Cs In O6 P2' 
_chemical_formula_sum 
 'H2 Cs In O6 P2' 
_chemical_formula_weight          407.69 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Cs'  'Cs'  -0.3680   2.1192 
 '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' 
 'In'  'In'  -0.7276   1.3100 
 '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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Trigonal'  
_symmetry_space_group_name_H-M    'R-3m' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'y+2/3, x+1/3, -z+1/3' 
 'x-y+2/3, -y+1/3, -z+1/3' 
 '-x+2/3, -x+y+1/3, -z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 'y+1/3, x+2/3, -z+2/3' 
 'x-y+1/3, -y+2/3, -z+2/3' 
 '-x+1/3, -x+y+2/3, -z+2/3' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-y+2/3, -x+1/3, z+1/3' 
 '-x+y+2/3, y+1/3, z+1/3' 
 'x+2/3, x-y+1/3, z+1/3' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 '-y+1/3, -x+2/3, z+2/3' 
 '-x+y+1/3, y+2/3, z+2/3' 
 'x+1/3, x-y+2/3, z+2/3' 
 
_cell_length_a                    5.494(3) 
_cell_length_b                    5.494(3) 
_cell_length_c                    19.823(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      518.2(6) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     594 
_cell_measurement_theta_min       3.0830 
_cell_measurement_theta_max       27.4391 
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Colorless' 
_exptl_crystal_size_max           0.13 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.919 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              552 
_exptl_absorpt_coefficient_mu     9.046 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.6522 
_exptl_absorpt_correction_T_max   1.0000 
_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   'Saturn724+ (2x2 bin mode)'  
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1486 
_diffrn_reflns_av_R_equivalents   0.0983 
_diffrn_reflns_av_sigmaI/netI     0.0340 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -6 
_diffrn_reflns_limit_k_max        7 
_diffrn_reflns_limit_l_min        -25 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          3.08 
_diffrn_reflns_theta_max          27.44 
_reflns_number_total              179 
_reflns_number_gt                 179 
_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)+(0.0227P)²+31.3487P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0022(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          179 
_refine_ls_number_parameters      17 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0413 
_refine_ls_R_factor_gt            0.0413 
_refine_ls_wR_factor_ref          0.0798 
_refine_ls_wR_factor_gt           0.0798 
_refine_ls_goodness_of_fit_ref    1.002 
_refine_ls_restrained_S_all       1.002 
_refine_ls_shift/su_max           0.000 
_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 
Cs1 Cs 0.0000 0.0000 0.0000 0.0412(6) Uani 1 12 d S . . 
In1 In 0.3333 0.6667 0.1667 0.0139(5) Uani 1 12 d S . . 
P1 P 0.6667 0.3333 0.1232(2) 0.0120(10) Uani 0.748(9) 6 d SP . . 
P1' P 0.6667 0.3333 0.0853(8) 0.0120(10) Uani 0.252(9) 6 d SP . . 
O1 O 0.5129(6) 0.4871(6) 0.1018(3) 0.0214(12) Uani 1 2 d S . . 
 
 
_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 
Cs1 O1 3.411(3) 19 ? 
Cs1 O1 3.411(3) . ? 
Cs1 O1 3.411(3) 20_455 ? 
Cs1 O1 3.411(3) 21_545 ? 
Cs1 O1 3.411(3) 3_565 ? 
Cs1 O1 3.411(3) 2_655 ? 
Cs1 O1 3.411(3) 1_445 ? 
Cs1 O1 3.411(3) 2 ? 
Cs1 O1 3.411(3) 19_665 ? 
Cs1 O1 3.411(3) 20 ? 
Cs1 O1 3.411(3) 21 ? 
Cs1 O1 3.411(3) 3 ? 
In1 O1 2.138(6) 3_565 ? 
In1 O1 2.138(6) 2_665 ? 
In1 O1 2.138(6) . ? 
In1 O1 2.138(6) 27 ? 
In1 O1 2.138(6) 26_455 ? 
In1 O1 2.138(6) 25_565 ? 
In1 Cs1 4.580(2) 1_565 ? 
In1 Cs1 4.580(2) 1_665 ? 
In1 Cs1 4.580(2) 7 ? 
In1 Cs1 4.580(2) 7_565 ? 
In1 Cs1 4.580(2) 7_455 ? 
P1 P1' 0.753(14) . ? 
P1 O1 1.524(6) 2_655 ? 
P1 O1 1.524(6) 3_665 ? 
P1 O1 1.524(6) . ? 
P1 Cs1 4.004(4) 1_655 ? 
P1 Cs1 4.004(4) 1_665 ? 
P1 Cs1 4.165(6) 7 ? 
P1' O1 1.500(7) 3_665 ? 
P1' O1 1.500(7) 2_655 ? 
P1' O1 1.500(7) . ? 
P1' Cs1 3.594(8) 1_655 ? 
P1' Cs1 3.594(8) 1_665 ? 
O1 Cs1 3.411(3) 1_665 ? 
 
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 Cs1 O1 180.00(14) 19 . ? 
O1 Cs1 O1 43.62(18) 19 20_455 ? 
O1 Cs1 O1 136.38(18) . 20_455 ? 
O1 Cs1 O1 51.42(19) 19 21_545 ? 
O1 Cs1 O1 128.58(19) . 21_545 ? 
O1 Cs1 O1 88.56(10) 20_455 21_545 ? 
O1 Cs1 O1 128.58(19) 19 3_565 ? 
O1 Cs1 O1 51.42(19) . 3_565 ? 
O1 Cs1 O1 91.44(10) 20_455 3_565 ? 
O1 Cs1 O1 180.0(3) 21_545 3_565 ? 
O1 Cs1 O1 136.38(18) 19 2_655 ? 
O1 Cs1 O1 43.62(18) . 2_655 ? 
O1 Cs1 O1 180.0(2) 20_455 2_655 ? 
O1 Cs1 O1 91.44(10) 21_545 2_655 ? 
O1 Cs1 O1 88.56(10) 3_565 2_655 ? 
O1 Cs1 O1 72.71(14) 19 1_445 ? 
O1 Cs1 O1 107.29(14) . 1_445 ? 
O1 Cs1 O1 91.44(10) 20_455 1_445 ? 
O1 Cs1 O1 91.44(10) 21_545 1_445 ? 
O1 Cs1 O1 88.56(10) 3_565 1_445 ? 
O1 Cs1 O1 88.56(10) 2_655 1_445 ? 
O1 Cs1 O1 91.44(10) 19 2 ? 
O1 Cs1 O1 88.56(10) . 2 ? 
O1 Cs1 O1 72.71(14) 20_455 2 ? 
O1 Cs1 O1 136.38(18) 21_545 2 ? 
O1 Cs1 O1 43.62(18) 3_565 2 ? 
O1 Cs1 O1 107.29(14) 2_655 2 ? 
O1 Cs1 O1 51.42(19) 1_445 2 ? 
O1 Cs1 O1 107.29(14) 19 19_665 ? 
O1 Cs1 O1 72.71(14) . 19_665 ? 
O1 Cs1 O1 88.56(10) 20_455 19_665 ? 
O1 Cs1 O1 88.56(10) 21_545 19_665 ? 
O1 Cs1 O1 91.44(10) 3_565 19_665 ? 
O1 Cs1 O1 91.44(10) 2_655 19_665 ? 
O1 Cs1 O1 180.00(17) 1_445 19_665 ? 
O1 Cs1 O1 128.58(19) 2 19_665 ? 
O1 Cs1 O1 88.56(10) 19 20 ? 
O1 Cs1 O1 91.44(10) . 20 ? 
O1 Cs1 O1 107.29(14) 20_455 20 ? 
O1 Cs1 O1 43.62(18) 21_545 20 ? 
O1 Cs1 O1 136.38(18) 3_565 20 ? 
O1 Cs1 O1 72.71(14) 2_655 20 ? 
O1 Cs1 O1 128.58(19) 1_445 20 ? 
O1 Cs1 O1 180.00(14) 2 20 ? 
O1 Cs1 O1 51.42(19) 19_665 20 ? 
O1 Cs1 O1 88.56(10) 19 21 ? 
O1 Cs1 O1 91.44(10) . 21 ? 
O1 Cs1 O1 51.42(19) 20_455 21 ? 
O1 Cs1 O1 107.29(14) 21_545 21 ? 
O1 Cs1 O1 72.71(14) 3_565 21 ? 
O1 Cs1 O1 128.58(19) 2_655 21 ? 
O1 Cs1 O1 136.38(18) 1_445 21 ? 
O1 Cs1 O1 91.44(10) 2 21 ? 
O1 Cs1 O1 43.62(18) 19_665 21 ? 
O1 Cs1 O1 88.56(10) 20 21 ? 
O1 Cs1 O1 91.44(10) 19 3 ? 
O1 Cs1 O1 88.56(10) . 3 ? 
O1 Cs1 O1 128.58(19) 20_455 3 ? 
O1 Cs1 O1 72.71(14) 21_545 3 ? 
O1 Cs1 O1 107.29(14) 3_565 3 ? 
O1 Cs1 O1 51.42(19) 2_655 3 ? 
O1 Cs1 O1 43.62(18) 1_445 3 ? 
O1 Cs1 O1 88.56(10) 2 3 ? 
O1 Cs1 O1 136.38(18) 19_665 3 ? 
O1 Cs1 O1 91.44(10) 20 3 ? 
O1 Cs1 O1 180.00(15) 21 3 ? 
O1 In1 O1 87.6(2) 3_565 2_665 ? 
O1 In1 O1 87.6(2) 3_565 . ? 
O1 In1 O1 87.6(2) 2_665 . ? 
O1 In1 O1 179.999(1) 3_565 27 ? 
O1 In1 O1 92.4(2) 2_665 27 ? 
O1 In1 O1 92.4(2) . 27 ? 
O1 In1 O1 92.4(2) 3_565 26_455 ? 
O1 In1 O1 180.0 2_665 26_455 ? 
O1 In1 O1 92.4(2) . 26_455 ? 
O1 In1 O1 87.6(2) 27 26_455 ? 
O1 In1 O1 92.4(2) 3_565 25_565 ? 
O1 In1 O1 92.4(2) 2_665 25_565 ? 
O1 In1 O1 180.0 . 25_565 ? 
O1 In1 O1 87.6(2) 27 25_565 ? 
O1 In1 O1 87.6(2) 26_455 25_565 ? 
O1 In1 Cs1 44.74(8) 3_565 . ? 
O1 In1 Cs1 96.88(15) 2_665 . ? 
O1 In1 Cs1 44.74(8) . . ? 
O1 In1 Cs1 135.27(8) 27 . ? 
O1 In1 Cs1 83.12(15) 26_455 . ? 
O1 In1 Cs1 135.26(8) 25_565 . ? 
O1 In1 Cs1 44.74(8) 3_565 1_565 ? 
O1 In1 Cs1 44.74(8) 2_665 1_565 ? 
O1 In1 Cs1 96.88(15) . 1_565 ? 
O1 In1 Cs1 135.26(8) 27 1_565 ? 
O1 In1 Cs1 135.26(7) 26_455 1_565 ? 
O1 In1 Cs1 83.12(15) 25_565 1_565 ? 
Cs1 In1 Cs1 73.71(4) . 1_565 ? 
O1 In1 Cs1 96.88(15) 3_565 1_665 ? 
O1 In1 Cs1 44.74(8) 2_665 1_665 ? 
O1 In1 Cs1 44.74(8) . 1_665 ? 
O1 In1 Cs1 83.12(15) 27 1_665 ? 
O1 In1 Cs1 135.27(8) 26_455 1_665 ? 
O1 In1 Cs1 135.26(8) 25_565 1_665 ? 
Cs1 In1 Cs1 73.71(4) . 1_665 ? 
Cs1 In1 Cs1 73.71(4) 1_565 1_665 ? 
O1 In1 Cs1 135.26(8) 3_565 7 ? 
O1 In1 Cs1 135.26(8) 2_665 7 ? 
O1 In1 Cs1 83.12(15) . 7 ? 
O1 In1 Cs1 44.74(8) 27 7 ? 
O1 In1 Cs1 44.74(7) 26_455 7 ? 
O1 In1 Cs1 96.88(15) 25_565 7 ? 
Cs1 In1 Cs1 106.29(4) . 7 ? 
Cs1 In1 Cs1 180.0 1_565 7 ? 
Cs1 In1 Cs1 106.29(4) 1_665 7 ? 
O1 In1 Cs1 135.26(8) 3_565 7_565 ? 
O1 In1 Cs1 83.12(15) 2_665 7_565 ? 
O1 In1 Cs1 135.26(8) . 7_565 ? 
O1 In1 Cs1 44.73(8) 27 7_565 ? 
O1 In1 Cs1 96.88(15) 26_455 7_565 ? 
O1 In1 Cs1 44.73(8) 25_565 7_565 ? 
Cs1 In1 Cs1 180.0 . 7_565 ? 
Cs1 In1 Cs1 106.29(4) 1_565 7_565 ? 
Cs1 In1 Cs1 106.29(4) 1_665 7_565 ? 
Cs1 In1 Cs1 73.71(4) 7 7_565 ? 
O1 In1 Cs1 83.12(15) 3_565 7_455 ? 
O1 In1 Cs1 135.26(8) 2_665 7_455 ? 
O1 In1 Cs1 135.26(8) . 7_455 ? 
O1 In1 Cs1 96.88(15) 27 7_455 ? 
O1 In1 Cs1 44.73(8) 26_455 7_455 ? 
O1 In1 Cs1 44.73(8) 25_565 7_455 ? 
Cs1 In1 Cs1 106.29(4) . 7_455 ? 
Cs1 In1 Cs1 106.29(4) 1_565 7_455 ? 
Cs1 In1 Cs1 180.0 1_665 7_455 ? 
Cs1 In1 Cs1 73.71(4) 7 7_455 ? 
Cs1 In1 Cs1 73.71(4) 7_565 7_455 ? 
P1' P1 O1 73.8(3) . 2_655 ? 
P1' P1 O1 73.8(3) . 3_665 ? 
O1 P1 O1 112.6(2) 2_655 3_665 ? 
P1' P1 O1 73.8(3) . . ? 
O1 P1 O1 112.6(2) 2_655 . ? 
O1 P1 O1 112.6(2) 3_665 . ? 
P1' P1 Cs1 52.40(6) . . ? 
O1 P1 Cs1 56.60(15) 2_655 . ? 
O1 P1 Cs1 126.2(3) 3_665 . ? 
O1 P1 Cs1 56.60(15) . . ? 
P1' P1 Cs1 52.40(6) . 1_655 ? 
O1 P1 Cs1 56.60(15) 2_655 1_655 ? 
O1 P1 Cs1 56.60(15) 3_665 1_655 ? 
O1 P1 Cs1 126.2(3) . 1_655 ? 
Cs1 P1 Cs1 86.65(9) . 1_655 ? 
P1' P1 Cs1 52.40(6) . 1_665 ? 
O1 P1 Cs1 126.2(3) 2_655 1_665 ? 
O1 P1 Cs1 56.60(15) 3_665 1_665 ? 
O1 P1 Cs1 56.60(15) . 1_665 ? 
Cs1 P1 Cs1 86.65(9) . 1_665 ? 
Cs1 P1 Cs1 86.65(9) 1_655 1_665 ? 
P1' P1 Cs1 180.0 . 7 ? 
O1 P1 Cs1 106.2(3) 2_655 7 ? 
O1 P1 Cs1 106.2(3) 3_665 7 ? 
O1 P1 Cs1 106.2(3) . 7 ? 
Cs1 P1 Cs1 127.60(6) . 7 ? 
Cs1 P1 Cs1 127.60(6) 1_655 7 ? 
Cs1 P1 Cs1 127.60(6) 1_665 7 ? 
P1 P1' O1 77.4(6) . 3_665 ? 
P1 P1' O1 77.4(6) . 2_655 ? 
O1 P1' O1 115.4(5) 3_665 2_655 ? 
P1 P1' O1 77.4(6) . . ? 
O1 P1' O1 115.4(5) 3_665 . ? 
O1 P1' O1 115.4(5) 2_655 . ? 
P1 P1' Cs1 118.1(2) . 1_655 ? 
O1 P1' Cs1 70.9(3) 3_665 1_655 ? 
O1 P1' Cs1 70.9(3) 2_655 1_655 ? 
O1 P1' Cs1 164.6(9) . 1_655 ? 
P1 P1' Cs1 118.1(2) . . ? 
O1 P1' Cs1 164.6(9) 3_665 . ? 
O1 P1' Cs1 70.9(3) 2_655 . ? 
O1 P1' Cs1 70.9(3) . . ? 
Cs1 P1' Cs1 99.7(3) 1_655 . ? 
P1 P1' Cs1 118.1(2) . 1_665 ? 
O1 P1' Cs1 70.9(3) 3_665 1_665 ? 
O1 P1' Cs1 164.6(9) 2_655 1_665 ? 
O1 P1' Cs1 70.9(3) . 1_665 ? 
Cs1 P1' Cs1 99.7(3) 1_655 1_665 ? 
Cs1 P1' Cs1 99.7(3) . 1_665 ? 
P1' O1 P1 28.8(6) . . ? 
P1' O1 In1 155.7(7) . . ? 
P1 O1 In1 126.9(3) . . ? 
P1' O1 Cs1 84.6(4) . . ? 
P1 O1 Cs1 101.50(19) . . ? 
In1 O1 Cs1 109.08(13) . . ? 
P1' O1 Cs1 84.6(4) . 1_665 ? 
P1 O1 Cs1 101.50(19) . 1_665 ? 
In1 O1 Cs1 109.08(13) . 1_665 ? 
Cs1 O1 Cs1 107.29(14) . 1_665 ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              27.44 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    2.119 
_refine_diff_density_min   -2.005 
_refine_diff_density_rms    0.338 


#===end



data_Ba3Al2H6P6O18  
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'H6 Al2 Ba3 O18 P6' 
_chemical_formula_sum 
 'H6 Al2 Ba3 O18 P6' 
_chemical_formula_weight          945.85 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'Al'  'Al'   0.0645   0.0514 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ba'  'Ba'  -0.3244   2.2819 
 '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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 
_symmetry_cell_setting            'Trigonal' 
_symmetry_space_group_name_H-M    'R-3' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 
_cell_length_a                    15.6227(5) 
_cell_length_b                    15.6227(5) 
_cell_length_c                    12.4684(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      2635.44(17) 
_cell_formula_units_Z             6 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           2567
_cell_measurement_theta_min             2.2213
_cell_measurement_theta_max             27.4856
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Colorless' 
_exptl_crystal_size_max           0.12 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.03  
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.576 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2604 
_exptl_absorpt_coefficient_mu     7.389 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.8400
_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   'Mercury2 (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6739 
_diffrn_reflns_av_R_equivalents   0.0216 
_diffrn_reflns_av_sigmaI/netI     0.0175 
_diffrn_reflns_limit_h_min        -19 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.22 
_diffrn_reflns_theta_max          27.47 
_reflns_number_total              1335 
_reflns_number_gt                 1277 
_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)+(0.0304P)²+36.8866P] 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_number_reflns          1335 
_refine_ls_number_parameters      94 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0256 
_refine_ls_R_factor_gt            0.0234 
_refine_ls_wR_factor_ref          0.0591 
_refine_ls_wR_factor_gt           0.0579 
_refine_ls_goodness_of_fit_ref    1.081 
_refine_ls_restrained_S_all       1.081 
_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 0.740974(18) 0.991662(18) 0.917590(19) 0.01044(10) Uani 1 1 d . . . 
Al1 Al 0.8333 0.6667 0.6667 0.0048(3) Uani 1 2 d S . . 
Al2 Al 1.0000 1.0000 1.0000 0.0035(5) Uani 1 6 d S . . 
P1 P 0.71573(8) 0.57514(8) 0.88448(8) 0.0094(2) Uani 1 1 d . . . 
P2 P 0.86724(8) 0.84841(7) 0.82040(8) 0.0078(2) Uani 1 1 d . . . 
O1 O 0.6256(2) 0.5812(2) 0.9273(2) 0.0103(6) Uani 1 1 d . . . 
O2 O 0.7277(2) 0.6001(2) 0.7647(2) 0.0112(6) Uani 1 1 d . . . 
O3 O 0.8059(2) 0.6386(3) 0.9510(2) 0.0157(6) Uani 1 1 d . . . 
O4 O 0.8885(2) 0.7772(2) 0.7573(2) 0.0116(6) Uani 1 1 d . . . 
O5 O 0.9399(2) 0.8840(2) 0.9152(2) 0.0095(5) Uani 1 1 d . . . 
O6 O 0.7627(2) 0.8102(2) 0.8579(3) 0.0165(7) Uani 1 1 d . . . 
H1 H 0.3105 0.5329 0.109(6) 0.050 Uiso 1 1 d . . . 
H2 H 0.112(5) 0.069(5) 0.255(6) 0.050 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 O3 2.727(3) 11_567 ? 
Ba1 O3 2.775(3) 3_675 ? 
Ba1 O6 2.786(3) 16_666 ? 
Ba1 O5 2.798(3) 3_675 ? 
Ba1 O1 2.850(3) 16_666 ? 
Ba1 O2 2.889(3) 16_666 ? 
Ba1 O4 2.917(3) 3_675 ? 
Ba1 O6 2.971(3) 11_567 ? 
Ba1 O1 2.980(3) 11_567 ? 
Ba1 O6 3.108(3) 1 ? 
Ba1 O6 3.108(3) . ? 
Ba1 P1 3.4232(11) 11_567 ? 
Al1 O4 1.875(3) 13_666 ? 
Al1 O4 1.875(3) . ? 
Al1 O2 1.893(3) 13_666 ? 
Al1 O2 1.893(3) . ? 
Al1 O1 1.947(3) 8_654 ? 
Al1 O1 1.947(3) 17_556 ? 
Al2 O5 1.892(3) . ? 
Al2 O5 1.892(3) 10_777 ? 
Al2 O5 1.892(3) 12_657 ? 
Al2 O5 1.892(3) 3_675 ? 
Al2 O5 1.892(3) 2_765 ? 
Al2 O5 1.892(3) 11_567 ? 
P1 O3 1.503(3) . ? 
P1 O2 1.532(3) . ? 
P1 O1 1.552(3) . ? 
P1 Ba1 3.4232(11) 12_657 ? 
P1 Ba1 3.4649(11) 16_666 ? 
P2 O6 1.507(3) 1 ? 
P2 O6 1.507(3) . ? 
P2 O4 1.528(3) . ? 
P2 O5 1.537(3) . ? 
P2 Ba1 3.4838(11) 2_765 ? 
P2 Ba1 3.7136(10) 12_657 ? 
O1 Al1 1.947(3) 6_565 ? 
O1 Ba1 2.850(3) 16_666 ? 
O1 Ba1 2.980(3) 12_657 ? 
O2 Ba1 2.889(3) 16_666 ? 
O3 Ba1 2.727(3) 12_657 ? 
O3 Ba1 2.775(3) 2_765 ? 
O4 Ba1 2.917(3) 2_765 ? 
O5 Ba1 2.798(3) 2_765 ? 
O6 O6 0.000(9) 1 ? 
O6 Ba1 2.786(3) 16_666 ? 
O6 Ba1 2.971(3) 12_657 ? 
 
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 
O3 Ba1 O3 132.94(3) 11_567 3_675 ? 
O3 Ba1 O6 72.49(10) 11_567 16_666 ? 
O3 Ba1 O6 133.70(10) 3_675 16_666 ? 
O3 Ba1 O5 113.04(9) 11_567 3_675 ? 
O3 Ba1 O5 74.04(9) 3_675 3_675 ? 
O6 Ba1 O5 139.07(9) 16_666 3_675 ? 
O3 Ba1 O1 139.66(9) 11_567 16_666 ? 
O3 Ba1 O1 69.75(9) 3_675 16_666 ? 
O6 Ba1 O1 70.11(9) 16_666 16_666 ? 
O5 Ba1 O1 105.00(8) 3_675 16_666 ? 
O3 Ba1 O2 101.21(9) 11_567 16_666 ? 
O3 Ba1 O2 67.30(9) 3_675 16_666 ? 
O6 Ba1 O2 70.12(9) 16_666 16_666 ? 
O5 Ba1 O2 139.85(8) 3_675 16_666 ? 
O1 Ba1 O2 51.74(8) 16_666 16_666 ? 
O3 Ba1 O4 155.75(9) 11_567 3_675 ? 
O3 Ba1 O4 65.11(9) 3_675 3_675 ? 
O6 Ba1 O4 107.60(9) 16_666 3_675 ? 
O5 Ba1 O4 50.55(8) 3_675 3_675 ? 
O1 Ba1 O4 54.88(8) 16_666 3_675 ? 
O2 Ba1 O4 101.45(8) 16_666 3_675 ? 
O3 Ba1 O6 70.33(9) 11_567 11_567 ? 
O3 Ba1 O6 67.57(9) 3_675 11_567 ? 
O6 Ba1 O6 138.71(9) 16_666 11_567 ? 
O5 Ba1 O6 73.78(9) 3_675 11_567 ? 
O1 Ba1 O6 135.80(8) 16_666 11_567 ? 
O2 Ba1 O6 100.19(8) 16_666 11_567 ? 
O4 Ba1 O6 113.68(9) 3_675 11_567 ? 
O3 Ba1 O1 51.94(9) 11_567 11_567 ? 
O3 Ba1 O1 91.41(9) 3_675 11_567 ? 
O6 Ba1 O1 77.32(9) 16_666 11_567 ? 
O5 Ba1 O1 139.67(8) 3_675 11_567 ? 
O1 Ba1 O1 104.62(2) 16_666 11_567 ? 
O2 Ba1 O1 53.63(8) 16_666 11_567 ? 
O4 Ba1 O1 152.29(8) 3_675 11_567 ? 
O6 Ba1 O1 65.91(8) 11_567 11_567 ? 
O3 Ba1 O6 66.12(9) 11_567 1 ? 
O3 Ba1 O6 147.74(9) 3_675 1 ? 
O6 Ba1 O6 71.94(10) 16_666 1 ? 
O5 Ba1 O6 74.10(8) 3_675 1 ? 
O1 Ba1 O6 114.42(8) 16_666 1 ? 
O2 Ba1 O6 142.05(8) 16_666 1 ? 
O4 Ba1 O6 90.53(9) 3_675 1 ? 
O6 Ba1 O6 107.70(10) 11_567 1 ? 
O1 Ba1 O6 116.47(8) 11_567 1 ? 
O3 Ba1 O6 66.12(9) 11_567 . ? 
O3 Ba1 O6 147.74(9) 3_675 . ? 
O6 Ba1 O6 71.94(10) 16_666 . ? 
O5 Ba1 O6 74.10(8) 3_675 . ? 
O1 Ba1 O6 114.42(8) 16_666 . ? 
O2 Ba1 O6 142.05(8) 16_666 . ? 
O4 Ba1 O6 90.53(9) 3_675 . ? 
O6 Ba1 O6 107.70(10) 11_567 . ? 
O1 Ba1 O6 116.47(8) 11_567 . ? 
O6 Ba1 O6 0.00(4) 1 . ? 
O3 Ba1 P1 25.18(7) 11_567 11_567 ? 
O3 Ba1 P1 112.54(7) 3_675 11_567 ? 
O6 Ba1 P1 75.28(7) 16_666 11_567 ? 
O5 Ba1 P1 127.60(6) 3_675 11_567 ? 
O1 Ba1 P1 126.53(6) 16_666 11_567 ? 
O2 Ba1 P1 78.86(6) 16_666 11_567 ? 
O4 Ba1 P1 177.06(6) 3_675 11_567 ? 
O6 Ba1 P1 63.43(7) 11_567 11_567 ? 
O1 Ba1 P1 26.93(6) 11_567 11_567 ? 
O6 Ba1 P1 90.97(6) 1 11_567 ? 
O6 Ba1 P1 90.97(6) . 11_567 ? 
O4 Al1 O4 179.998(1) 13_666 . ? 
O4 Al1 O2 89.42(13) 13_666 13_666 ? 
O4 Al1 O2 90.58(13) . 13_666 ? 
O4 Al1 O2 90.58(13) 13_666 . ? 
O4 Al1 O2 89.42(13) . . ? 
O2 Al1 O2 179.998(1) 13_666 . ? 
O4 Al1 O1 88.10(13) 13_666 8_654 ? 
O4 Al1 O1 91.90(12) . 8_654 ? 
O2 Al1 O1 92.76(13) 13_666 8_654 ? 
O2 Al1 O1 87.23(13) . 8_654 ? 
O4 Al1 O1 91.90(13) 13_666 17_556 ? 
O4 Al1 O1 88.11(13) . 17_556 ? 
O2 Al1 O1 87.23(13) 13_666 17_556 ? 
O2 Al1 O1 92.77(13) . 17_556 ? 
O1 Al1 O1 179.996(1) 8_654 17_556 ? 
O5 Al2 O5 180.000(1) . 10_777 ? 
O5 Al2 O5 88.18(12) . 12_657 ? 
O5 Al2 O5 91.82(12) 10_777 12_657 ? 
O5 Al2 O5 91.82(12) . 3_675 ? 
O5 Al2 O5 88.18(12) 10_777 3_675 ? 
O5 Al2 O5 180.000(1) 12_657 3_675 ? 
O5 Al2 O5 91.82(12) . 2_765 ? 
O5 Al2 O5 88.18(12) 10_777 2_765 ? 
O5 Al2 O5 88.18(12) 12_657 2_765 ? 
O5 Al2 O5 91.82(12) 3_675 2_765 ? 
O5 Al2 O5 88.18(12) . 11_567 ? 
O5 Al2 O5 91.82(12) 10_777 11_567 ? 
O5 Al2 O5 91.82(12) 12_657 11_567 ? 
O5 Al2 O5 88.18(12) 3_675 11_567 ? 
O5 Al2 O5 180.000(1) 2_765 11_567 ? 
O3 P1 O2 114.59(18) . . ? 
O3 P1 O1 110.43(17) . . ? 
O2 P1 O1 108.60(16) . . ? 
O3 P1 Ba1 50.52(12) . 12_657 ? 
O2 P1 Ba1 123.88(12) . 12_657 ? 
O1 P1 Ba1 60.42(11) . 12_657 ? 
O3 P1 Ba1 121.38(14) . 16_666 ? 
O2 P1 Ba1 55.56(12) . 16_666 ? 
O1 P1 Ba1 54.19(11) . 16_666 ? 
Ba1 P1 Ba1 85.40(2) 12_657 16_666 ? 
O6 P2 O6 0.0 1 . ? 
O6 P2 O4 117.33(18) 1 . ? 
O6 P2 O4 117.33(18) . . ? 
O6 P2 O5 111.26(17) 1 . ? 
O6 P2 O5 111.26(17) . . ? 
O4 P2 O5 105.66(17) . . ? 
O6 P2 Ba1 121.21(14) 1 2_765 ? 
O6 P2 Ba1 121.21(14) . 2_765 ? 
O4 P2 Ba1 55.93(12) . 2_765 ? 
O5 P2 Ba1 51.47(11) . 2_765 ? 
O6 P2 Ba1 49.70(13) 1 12_657 ? 
O6 P2 Ba1 49.70(13) . 12_657 ? 
O4 P2 Ba1 111.30(12) . 12_657 ? 
O5 P2 Ba1 66.22(11) . 12_657 ? 
Ba1 P2 Ba1 76.96(2) 2_765 12_657 ? 
P1 O1 Al1 140.37(18) . 6_565 ? 
P1 O1 Ba1 99.60(13) . 16_666 ? 
Al1 O1 Ba1 108.32(12) 6_565 16_666 ? 
P1 O1 Ba1 92.64(13) . 12_657 ? 
Al1 O1 Ba1 105.30(11) 6_565 12_657 ? 
Ba1 O1 Ba1 106.48(9) 16_666 12_657 ? 
P1 O2 Al1 136.98(19) . . ? 
P1 O2 Ba1 98.51(14) . 16_666 ? 
Al1 O2 Ba1 110.35(12) . 16_666 ? 
P1 O3 Ba1 104.31(15) . 12_657 ? 
P1 O3 Ba1 136.74(17) . 2_765 ? 
Ba1 O3 Ba1 109.11(11) 12_657 2_765 ? 
P2 O4 Al1 144.5(2) . . ? 
P2 O4 Ba1 98.36(13) . 2_765 ? 
Al1 O4 Ba1 107.99(12) . 2_765 ? 
P2 O5 Al2 134.40(18) . . ? 
P2 O5 Ba1 103.08(13) . 2_765 ? 
Al2 O5 Ba1 121.38(12) . 2_765 ? 
O6 O6 P2 0(10) 1 . ? 
O6 O6 Ba1 0(10) 1 16_666 ? 
P2 O6 Ba1 125.75(17) . 16_666 ? 
O6 O6 Ba1 0(10) 1 12_657 ? 
P2 O6 Ba1 107.54(16) . 12_657 ? 
Ba1 O6 Ba1 108.43(11) 16_666 12_657 ? 
O6 O6 Ba1 0(10) 1 . ? 
P2 O6 Ba1 107.73(16) . . ? 
Ba1 O6 Ba1 108.06(10) 16_666 . ? 
Ba1 O6 Ba1 94.98(9) 12_657 . ? 
 
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              27.47 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    2.656 
_refine_diff_density_min   -0.532 
_refine_diff_density_rms    0.167 


#===end

 
data_Ba3Ga2H6P6O18 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'H6 Ba3 Ga2 O18 P6'  
_chemical_formula_sum 
 'H6 Ba3 Ga2 O18 P6' 
_chemical_formula_weight          1031.33 
 
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' 
 'Ga'  'Ga'   0.2307   1.6083 
 '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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 
_symmetry_cell_setting            'Trigonal' 
_symmetry_space_group_name_H-M    'R-3' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 
_cell_length_a                    15.7158(15) 
_cell_length_b                    15.7158(15) 
_cell_length_c                    12.679(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      2711.9(9) 
_cell_formula_units_Z             6 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           622
_cell_measurement_theta_min             2.1952
_cell_measurement_theta_max             27.4449
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Colorless' 
_exptl_crystal_size_max           0.11 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.789 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2820 
_exptl_absorpt_coefficient_mu     10.000 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.6738
_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   'Mercury2 (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5825 
_diffrn_reflns_av_R_equivalents   0.0941 
_diffrn_reflns_av_sigmaI/netI     0.0656 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        18 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          3.40 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              1053 
_reflns_number_gt                 880 
_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)+(0.0245P)²+0.0010P] 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_number_reflns          1053 
_refine_ls_number_parameters      96 
_refine_ls_number_restraints      6 
_refine_ls_R_factor_all           0.0607 
_refine_ls_R_factor_gt            0.0442 
_refine_ls_wR_factor_ref          0.0784 
_refine_ls_wR_factor_gt           0.0730 
_refine_ls_goodness_of_fit_ref    1.083 
_refine_ls_restrained_S_all       1.080 
_refine_ls_shift/su_max           0.000 
_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 0.26033(4) 0.00908(4) 0.08278(5) 0.0138(2) Uani 1 1 d . . . 
Ga1 Ga 0.1667 0.3333 0.3333 0.0104(4) Uani 1 2 d S . . 
Ga2 Ga 0.0000 0.0000 0.0000 0.0073(6) Uani 1 6 d S . . 
P1 P 0.28193(19) 0.42228(19) 0.1131(2) 0.0122(6) Uani 1 1 d . . . 
P2 P 0.13105(18) 0.15092(19) 0.1796(2) 0.0104(6) Uani 1 1 d . . . 
O1 O 0.3701(4) 0.4132(4) 0.0721(6) 0.0130(16) Uani 1 1 d . . . 
O2 O 0.2738(4) 0.4025(4) 0.2315(5) 0.0118(15) Uani 1 1 d . . . 
O3 O 0.1908(5) 0.3581(5) 0.0502(6) 0.0171(17) Uani 1 1 d . . . 
O4 O 0.1085(5) 0.2195(5) 0.2424(5) 0.0125(16) Uani 1 1 d U . . 
O5 O 0.0608(4) 0.1198(5) 0.0851(5) 0.0117(15) Uani 1 1 d . . . 
O6 O 0.2357(5) 0.1872(5) 0.1452(6) 0.0163(17) Uani 1 1 d . . . 
H1 H 0.294(8) 0.510(8) 0.098(9) 0.050 Uiso 1 1 d . . . 
H2 H 0.108(8) 0.068(8) 0.246(10) 0.050 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 O3 2.751(7) 11 ? 
Ba1 O3 2.754(6) 3 ? 
Ba1 O5 2.783(6) 3 ? 
Ba1 O6 2.800(6) 13 ? 
Ba1 O1 2.862(7) 13 ? 
Ba1 O2 2.911(6) 13 ? 
Ba1 O1 2.937(7) 11 ? 
Ba1 O4 2.946(7) 3 ? 
Ba1 O6 3.075(7) 11 ? 
Ba1 O6 3.114(6) . ? 
Ba1 P1 3.413(3) 11 ? 
Ba1 P1 3.499(3) 13 ? 
Ga1 O4 1.931(6) 16 ? 
Ga1 O4 1.931(6) . ? 
Ga1 O2 1.962(6) 16 ? 
Ga1 O2 1.963(6) . ? 
Ga1 O1 2.019(6) 5 ? 
Ga1 O1 2.019(6) 14_455 ? 
Ga2 O5 1.955(6) 10 ? 
Ga2 O5 1.955(6) . ? 
Ga2 O5 1.955(6) 12 ? 
Ga2 O5 1.955(6) 3 ? 
Ga2 O5 1.955(6) 2 ? 
Ga2 O5 1.955(6) 11 ? 
P1 O3 1.503(7) . ? 
P1 O2 1.526(7) . ? 
P1 O1 1.553(7) . ? 
P1 Ba1 3.413(3) 12 ? 
P1 Ba1 3.499(3) 13 ? 
P2 O6 1.510(7) . ? 
P2 O4 1.518(7) . ? 
P2 O5 1.535(7) . ? 
P2 Ba1 3.510(3) 2 ? 
O1 Ga1 2.019(6) 9_554 ? 
O1 Ba1 2.862(7) 13 ? 
O1 Ba1 2.937(7) 12 ? 
O2 Ba1 2.911(6) 13 ? 
O3 Ba1 2.751(7) 12 ? 
O3 Ba1 2.754(6) 2 ? 
O4 Ba1 2.946(7) 2 ? 
O5 Ba1 2.783(6) 2 ? 
O6 Ba1 2.800(6) 13 ? 
O6 Ba1 3.075(7) 12 ? 
 
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 
O3 Ba1 O3 132.63(6) 11 3 ? 
O3 Ba1 O5 111.99(19) 11 3 ? 
O3 Ba1 O5 72.60(18) 3 3 ? 
O3 Ba1 O6 73.1(2) 11 13 ? 
O3 Ba1 O6 135.00(19) 3 13 ? 
O5 Ba1 O6 139.59(19) 3 13 ? 
O3 Ba1 O1 140.21(19) 11 13 ? 
O3 Ba1 O1 71.54(19) 3 13 ? 
O5 Ba1 O1 105.26(18) 3 13 ? 
O6 Ba1 O1 69.57(19) 13 13 ? 
O3 Ba1 O2 103.79(18) 11 13 ? 
O3 Ba1 O2 67.31(18) 3 13 ? 
O5 Ba1 O2 138.17(17) 3 13 ? 
O6 Ba1 O2 70.91(18) 13 13 ? 
O1 Ba1 O2 50.90(18) 13 13 ? 
O3 Ba1 O1 52.38(18) 11 11 ? 
O3 Ba1 O1 91.51(19) 3 11 ? 
O5 Ba1 O1 138.07(19) 3 11 ? 
O6 Ba1 O1 78.30(19) 13 11 ? 
O1 Ba1 O1 105.84(6) 13 11 ? 
O2 Ba1 O1 55.88(18) 13 11 ? 
O3 Ba1 O4 153.87(18) 11 3 ? 
O3 Ba1 O4 65.51(19) 3 3 ? 
O5 Ba1 O4 49.71(18) 3 3 ? 
O6 Ba1 O4 108.13(19) 13 3 ? 
O1 Ba1 O4 56.01(18) 13 3 ? 
O2 Ba1 O4 101.06(17) 13 3 ? 
O1 Ba1 O4 153.58(18) 11 3 ? 
O3 Ba1 O6 69.36(19) 11 11 ? 
O3 Ba1 O6 67.44(19) 3 11 ? 
O5 Ba1 O6 73.12(18) 3 11 ? 
O6 Ba1 O6 138.4(2) 13 11 ? 
O1 Ba1 O6 137.38(17) 13 11 ? 
O2 Ba1 O6 101.24(18) 13 11 ? 
O1 Ba1 O6 64.95(17) 11 11 ? 
O4 Ba1 O6 113.44(18) 3 11 ? 
O3 Ba1 O6 66.90(18) 11 . ? 
O3 Ba1 O6 146.08(18) 3 . ? 
O5 Ba1 O6 73.98(17) 3 . ? 
O6 Ba1 O6 71.88(19) 13 . ? 
O1 Ba1 O6 112.47(19) 13 . ? 
O2 Ba1 O6 142.73(17) 13 . ? 
O1 Ba1 O6 117.69(17) 11 . ? 
O4 Ba1 O6 88.34(17) 3 . ? 
O6 Ba1 O6 107.9(2) 11 . ? 
O3 Ba1 P1 25.44(14) 11 11 ? 
O3 Ba1 P1 112.98(16) 3 11 ? 
O5 Ba1 P1 127.11(14) 3 11 ? 
O6 Ba1 P1 75.17(15) 13 11 ? 
O1 Ba1 P1 126.88(13) 13 11 ? 
O2 Ba1 P1 80.84(13) 13 11 ? 
O1 Ba1 P1 27.00(13) 11 11 ? 
O4 Ba1 P1 176.57(14) 3 11 ? 
O6 Ba1 P1 63.26(13) 11 11 ? 
O6 Ba1 P1 91.84(13) . 11 ? 
O3 Ba1 P1 121.37(14) 11 13 ? 
O3 Ba1 P1 70.57(15) 3 13 ? 
O5 Ba1 P1 126.60(14) 3 13 ? 
O6 Ba1 P1 64.54(14) 13 13 ? 
O1 Ba1 P1 25.86(13) 13 13 ? 
O2 Ba1 P1 25.48(14) 13 13 ? 
O1 Ba1 P1 80.02(13) 11 13 ? 
O4 Ba1 P1 80.03(13) 3 13 ? 
O6 Ba1 P1 123.21(13) 11 13 ? 
O6 Ba1 P1 128.11(13) . 13 ? 
P1 Ba1 P1 102.51(2) 11 13 ? 
O4 Ga1 O4 179.998(1) 16 . ? 
O4 Ga1 O2 89.9(3) 16 16 ? 
O4 Ga1 O2 90.1(3) . 16 ? 
O4 Ga1 O2 90.1(3) 16 . ? 
O4 Ga1 O2 89.9(3) . . ? 
O2 Ga1 O2 180.0(3) 16 . ? 
O4 Ga1 O1 87.4(3) 16 5 ? 
O4 Ga1 O1 92.6(3) . 5 ? 
O2 Ga1 O1 93.0(3) 16 5 ? 
O2 Ga1 O1 87.0(3) . 5 ? 
O4 Ga1 O1 92.6(3) 16 14_455 ? 
O4 Ga1 O1 87.4(3) . 14_455 ? 
O2 Ga1 O1 87.0(3) 16 14_455 ? 
O2 Ga1 O1 93.0(3) . 14_455 ? 
O1 Ga1 O1 179.997(1) 5 14_455 ? 
O5 Ga2 O5 180.0(4) 10 . ? 
O5 Ga2 O5 92.5(3) 10 12 ? 
O5 Ga2 O5 87.5(3) . 12 ? 
O5 Ga2 O5 87.5(3) 10 3 ? 
O5 Ga2 O5 92.5(3) . 3 ? 
O5 Ga2 O5 180.0(4) 12 3 ? 
O5 Ga2 O5 87.5(3) 10 2 ? 
O5 Ga2 O5 92.5(3) . 2 ? 
O5 Ga2 O5 87.5(3) 12 2 ? 
O5 Ga2 O5 92.5(3) 3 2 ? 
O5 Ga2 O5 92.5(3) 10 11 ? 
O5 Ga2 O5 87.5(3) . 11 ? 
O5 Ga2 O5 92.5(3) 12 11 ? 
O5 Ga2 O5 87.5(3) 3 11 ? 
O5 Ga2 O5 180.0(4) 2 11 ? 
O3 P1 O2 115.5(4) . . ? 
O3 P1 O1 110.8(4) . . ? 
O2 P1 O1 107.4(4) . . ? 
O3 P1 Ba1 51.8(3) . 12 ? 
O2 P1 Ba1 126.7(3) . 12 ? 
O1 P1 Ba1 59.2(3) . 12 ? 
O3 P1 Ba1 121.6(3) . 13 ? 
O2 P1 Ba1 55.2(2) . 13 ? 
O1 P1 Ba1 53.5(3) . 13 ? 
Ba1 P1 Ba1 86.32(6) 12 13 ? 
O6 P2 O4 118.7(4) . . ? 
O6 P2 O5 111.6(4) . . ? 
O4 P2 O5 104.5(4) . . ? 
O6 P2 Ba1 122.6(3) . 2 ? 
O4 P2 Ba1 56.1(3) . 2 ? 
O5 P2 Ba1 50.0(2) . 2 ? 
P1 O1 Ga1 137.4(4) . 9_554 ? 
P1 O1 Ba1 100.6(3) . 13 ? 
Ga1 O1 Ba1 107.9(3) 9_554 13 ? 
P1 O1 Ba1 93.8(3) . 12 ? 
Ga1 O1 Ba1 105.4(3) 9_554 12 ? 
Ba1 O1 Ba1 109.2(2) 13 12 ? 
P1 O2 Ga1 136.2(4) . . ? 
P1 O2 Ba1 99.4(3) . 13 ? 
Ga1 O2 Ba1 108.0(2) . 13 ? 
P1 O3 Ba1 102.7(3) . 12 ? 
P1 O3 Ba1 138.0(4) . 2 ? 
Ba1 O3 Ba1 111.0(2) 12 2 ? 
P2 O4 Ga1 143.2(4) . . ? 
P2 O4 Ba1 98.6(3) . 2 ? 
Ga1 O4 Ba1 107.5(3) . 2 ? 
P2 O5 Ga2 131.7(4) . . ? 
P2 O5 Ba1 105.0(3) . 2 ? 
Ga2 O5 Ba1 121.6(3) . 2 ? 
P2 O6 Ba1 126.6(4) . 13 ? 
P2 O6 Ba1 106.3(3) . 12 ? 
Ba1 O6 Ba1 107.1(2) 13 12 ? 
P2 O6 Ba1 109.6(3) . . ? 
Ba1 O6 Ba1 108.12(19) 13 . ? 
Ba1 O6 Ba1 94.28(19) 12 . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.979 
_refine_diff_density_min   -0.943 
_refine_diff_density_rms    0.245 



#===end


data_Ba3In2H6P6O18
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'H6 Ba3 In2 O18 P6' 
_chemical_formula_sum 
 'H6 Ba3 In2 O18 P6' 
_chemical_formula_weight          1121.53 
 
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' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'In'  'In'  -0.7276   1.3100 
 '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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Trigonal' 
_symmetry_space_group_name_H-M    'R-3' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-y, x-y, z' 
 '-x+y, -x, z' 
 'x+2/3, y+1/3, z+1/3' 
 '-y+2/3, x-y+1/3, z+1/3' 
 '-x+y+2/3, -x+1/3, z+1/3' 
 'x+1/3, y+2/3, z+2/3' 
 '-y+1/3, x-y+2/3, z+2/3' 
 '-x+y+1/3, -x+2/3, z+2/3' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-x+2/3, -y+1/3, -z+1/3' 
 'y+2/3, -x+y+1/3, -z+1/3' 
 'x-y+2/3, x+1/3, -z+1/3' 
 '-x+1/3, -y+2/3, -z+2/3' 
 'y+1/3, -x+y+2/3, -z+2/3' 
 'x-y+1/3, x+2/3, -z+2/3' 
 
_cell_length_a                    15.932(8) 
_cell_length_b                    15.932(8) 
_cell_length_c                    13.327(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 120.00 
_cell_volume                      2930(4) 
_cell_formula_units_Z             6 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used           2673
_cell_measurement_theta_min             2.1235
_cell_measurement_theta_max             27.5670
 
_exptl_crystal_description        'Prism' 
_exptl_crystal_colour             'Colorless' 
_exptl_crystal_size_max           0.11 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.814 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              3036 
_exptl_absorpt_coefficient_mu     8.860 
_exptl_absorpt_correction_type          'Multi-scan'
_exptl_absorpt_correction_T_max         1.0000
_exptl_absorpt_correction_T_min         0.8203
_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   'Mercury2 (2x2 bin mode)' 
_diffrn_measurement_method        'CCD_Profile_fitting' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             7679 
_diffrn_reflns_av_R_equivalents   0.0679 
_diffrn_reflns_av_sigmaI/netI     0.0437 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          3.33 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              1492 
_reflns_number_gt                 1418 
_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)+(0.0153P)²+11.9266P] 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_number_reflns          1492 
_refine_ls_number_parameters      96 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0252 
_refine_ls_R_factor_gt            0.0222 
_refine_ls_wR_factor_ref          0.0445 
_refine_ls_wR_factor_gt           0.0434 
_refine_ls_goodness_of_fit_ref    1.084 
_refine_ls_restrained_S_all       1.084 
_refine_ls_shift/su_max           0.000 
_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 0.258827(16) 0.250672(16) 0.081660(16) 0.00846(8) Uani 1 1 d . . . 
In1 In 0.5000 0.5000 0.0000 0.00507(9) Uani 1 2 d S . . 
In2 In 0.0000 0.0000 0.0000 0.00405(13) Uani 1 6 d S . . 
P1 P 0.38664(7) 0.46906(7) 0.22325(7) 0.0070(2) Uani 1 1 d . . . 
P2 P 0.01588(7) 0.15083(7) 0.17829(7) 0.0078(2) Uani 1 1 d . . . 
O1 O 0.4786(2) 0.49423(19) 0.2778(2) 0.0102(6) Uani 1 1 d . . . 
O2 O 0.38889(19) 0.4598(2) 0.10953(19) 0.0095(6) Uani 1 1 d . . . 
O3 O 0.30306(19) 0.3728(2) 0.26361(19) 0.0091(5) Uani 1 1 d . . . 
O4 O 0.1051(2) 0.21061(19) 0.2428(2) 0.0108(6) Uani 1 1 d . . . 
O5 O 0.0545(2) 0.12947(19) 0.08211(19) 0.0096(6) Uani 1 1 d . . . 
O6 O -0.0507(2) 0.1893(2) 0.1563(2) 0.0155(6) Uani 1 1 d . . . 
H1 H 0.369(4) 0.546(4) 0.240(4) 0.050 Uiso 1 1 d . . . 
H2 H -0.039(4) 0.068(4) 0.234(4) 0.050 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 2.729(3) 14_455 ? 
Ba1 O6 2.768(3) 15 ? 
Ba1 O1 2.799(3) 9_554 ? 
Ba1 O5 2.835(3) . ? 
Ba1 O3 2.908(3) 9_554 ? 
Ba1 O2 2.937(3) . ? 
Ba1 O3 2.965(3) . ? 
Ba1 O4 3.075(3) . ? 
Ba1 O6 3.205(3) 3 ? 
Ba1 O5 3.329(3) 11 ? 
Ba1 P1 3.440(2) 9_554 ? 
Ba1 P1 3.568(2) . ? 
In1 O4 2.079(3) 9_554 ? 
In1 O4 2.079(3) 15 ? 
In1 O2 2.131(3) . ? 
In1 O2 2.131(3) 10_665 ? 
In1 O3 2.148(3) 9_554 ? 
In1 O3 2.148(3) 15 ? 
In1 Ba1 4.058(2) 10_665 ? 
In2 O5 2.101(3) 12 ? 
In2 O5 2.101(3) . ? 
In2 O5 2.101(3) 10 ? 
In2 O5 2.101(3) 2 ? 
In2 O5 2.101(3) 3 ? 
In2 O5 2.101(3) 11 ? 
P1 O1 1.500(3) . ? 
P1 O2 1.525(3) . ? 
P1 O3 1.540(3) . ? 
P1 Ba1 3.440(2) 5 ? 
P2 O6 1.496(3) . ? 
P2 O4 1.520(3) . ? 
P2 O5 1.532(3) . ? 
O1 Ba1 2.729(3) 15 ? 
O1 Ba1 2.799(3) 5 ? 
O3 In1 2.148(3) 5 ? 
O3 Ba1 2.908(3) 5 ? 
O4 In1 2.079(3) 5 ? 
O5 Ba1 3.329(3) 12 ? 
O6 Ba1 2.768(3) 14_455 ? 
O6 Ba1 3.205(3) 2 ? 
 
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 O6 136.85(8) 14_455 15 ? 
O1 Ba1 O1 131.57(5) 14_455 9_554 ? 
O6 Ba1 O1 75.24(10) 15 9_554 ? 
O1 Ba1 O5 66.42(8) 14_455 . ? 
O6 Ba1 O5 143.01(8) 15 . ? 
O1 Ba1 O5 112.17(8) 9_554 . ? 
O1 Ba1 O3 93.35(8) 14_455 9_554 ? 
O6 Ba1 O3 79.21(10) 15 9_554 ? 
O1 Ba1 O3 51.66(8) 9_554 9_554 ? 
O5 Ba1 O3 134.91(8) . 9_554 ? 
O1 Ba1 O2 69.33(8) 14_455 . ? 
O6 Ba1 O2 70.40(8) 15 . ? 
O1 Ba1 O2 106.88(8) 9_554 . ? 
O5 Ba1 O2 133.70(7) . . ? 
O3 Ba1 O2 59.66(8) 9_554 . ? 
O1 Ba1 O3 75.18(8) 14_455 . ? 
O6 Ba1 O3 67.23(9) 15 . ? 
O1 Ba1 O3 140.57(8) 9_554 . ? 
O5 Ba1 O3 105.10(7) . . ? 
O3 Ba1 O3 107.84(6) 9_554 . ? 
O2 Ba1 O3 49.52(7) . . ? 
O1 Ba1 O4 65.38(8) 14_455 . ? 
O6 Ba1 O4 108.27(10) 15 . ? 
O1 Ba1 O4 151.60(8) 9_554 . ? 
O5 Ba1 O4 48.16(8) . . ? 
O3 Ba1 O4 156.09(8) 9_554 . ? 
O2 Ba1 O4 100.61(7) . . ? 
O3 Ba1 O4 57.89(8) . . ? 
O1 Ba1 O6 144.43(8) 14_455 3 ? 
O6 Ba1 O6 69.03(9) 15 3 ? 
O1 Ba1 O6 70.01(9) 9_554 3 ? 
O5 Ba1 O6 79.48(7) . 3 ? 
O3 Ba1 O6 118.85(8) 9_554 3 ? 
O2 Ba1 O6 138.63(7) . 3 ? 
O3 Ba1 O6 105.78(9) . 3 ? 
O4 Ba1 O6 84.72(8) . 3 ? 
O1 Ba1 O5 96.19(8) 14_455 11 ? 
O6 Ba1 O5 126.21(8) 15 11 ? 
O1 Ba1 O5 58.92(8) 9_554 11 ? 
O5 Ba1 O5 53.94(9) . 11 ? 
O3 Ba1 O5 91.77(9) 9_554 11 ? 
O2 Ba1 O5 145.68(7) . 11 ? 
O3 Ba1 O5 158.79(7) . 11 ? 
O4 Ba1 O5 100.92(8) . 11 ? 
O6 Ba1 O5 69.92(8) 3 11 ? 
O1 Ba1 P1 114.37(7) 14_455 9_554 ? 
O6 Ba1 P1 75.32(9) 15 9_554 ? 
O1 Ba1 P1 25.25(6) 9_554 9_554 ? 
O5 Ba1 P1 127.09(6) . 9_554 ? 
O3 Ba1 P1 26.42(6) 9_554 9_554 ? 
O2 Ba1 P1 83.52(6) . 9_554 ? 
O3 Ba1 P1 126.89(7) . 9_554 ? 
O4 Ba1 P1 175.21(5) . 9_554 ? 
O6 Ba1 P1 93.79(6) 3 9_554 ? 
O5 Ba1 P1 74.30(7) 11 9_554 ? 
O1 Ba1 P1 73.69(6) 14_455 . ? 
O6 Ba1 P1 63.25(7) 15 . ? 
O1 Ba1 P1 123.30(6) 9_554 . ? 
O5 Ba1 P1 124.35(6) . . ? 
O3 Ba1 P1 82.79(8) 9_554 . ? 
O2 Ba1 P1 24.77(6) . . ? 
O3 Ba1 P1 25.17(5) . . ? 
O4 Ba1 P1 80.80(7) . . ? 
O6 Ba1 P1 121.96(7) 3 . ? 
O5 Ba1 P1 168.11(5) 11 . ? 
P1 Ba1 P1 103.81(4) 9_554 . ? 
O4 In1 O4 180.00(12) 9_554 15 ? 
O4 In1 O2 91.42(11) 9_554 . ? 
O4 In1 O2 88.58(11) 15 . ? 
O4 In1 O2 88.58(11) 9_554 10_665 ? 
O4 In1 O2 91.42(11) 15 10_665 ? 
O2 In1 O2 180.0 . 10_665 ? 
O4 In1 O3 87.53(11) 9_554 9_554 ? 
O4 In1 O3 92.47(11) 15 9_554 ? 
O2 In1 O3 85.61(11) . 9_554 ? 
O2 In1 O3 94.39(11) 10_665 9_554 ? 
O4 In1 O3 92.47(11) 9_554 15 ? 
O4 In1 O3 87.53(11) 15 15 ? 
O2 In1 O3 94.39(11) . 15 ? 
O2 In1 O3 85.61(11) 10_665 15 ? 
O3 In1 O3 180.00(12) 9_554 15 ? 
O4 In1 Ba1 100.36(8) 9_554 . ? 
O4 In1 Ba1 79.64(8) 15 . ? 
O2 In1 Ba1 44.30(7) . . ? 
O2 In1 Ba1 135.70(7) 10_665 . ? 
O3 In1 Ba1 43.60(8) 9_554 . ? 
O3 In1 Ba1 136.40(8) 15 . ? 
O4 In1 Ba1 79.64(8) 9_554 10_665 ? 
O4 In1 Ba1 100.36(8) 15 10_665 ? 
O2 In1 Ba1 135.70(7) . 10_665 ? 
O2 In1 Ba1 44.30(7) 10_665 10_665 ? 
O3 In1 Ba1 136.40(8) 9_554 10_665 ? 
O3 In1 Ba1 43.60(8) 15 10_665 ? 
Ba1 In1 Ba1 180.0 . 10_665 ? 
O5 In2 O5 84.66(10) 12 . ? 
O5 In2 O5 95.34(10) 12 10 ? 
O5 In2 O5 180.00(15) . 10 ? 
O5 In2 O5 84.66(10) 12 2 ? 
O5 In2 O5 95.34(10) . 2 ? 
O5 In2 O5 84.66(10) 10 2 ? 
O5 In2 O5 180.00(16) 12 3 ? 
O5 In2 O5 95.34(10) . 3 ? 
O5 In2 O5 84.66(10) 10 3 ? 
O5 In2 O5 95.34(10) 2 3 ? 
O5 In2 O5 95.34(10) 12 11 ? 
O5 In2 O5 84.66(10) . 11 ? 
O5 In2 O5 95.34(10) 10 11 ? 
O5 In2 O5 180.00(16) 2 11 ? 
O5 In2 O5 84.66(10) 3 11 ? 
O1 P1 O2 116.11(16) . . ? 
O1 P1 O3 109.87(16) . . ? 
O2 P1 O3 107.53(16) . . ? 
O1 P1 Ba1 52.75(11) . 5 ? 
O2 P1 Ba1 131.64(12) . 5 ? 
O3 P1 Ba1 57.15(10) . 5 ? 
O1 P1 Ba1 121.46(12) . . ? 
O2 P1 Ba1 53.80(11) . . ? 
O3 P1 Ba1 54.97(12) . . ? 
Ba1 P1 Ba1 89.81(6) 5 . ? 
O6 P2 O4 119.10(16) . . ? 
O6 P2 O5 111.92(17) . . ? 
O4 P2 O5 104.97(16) . . ? 
O6 P2 Ba1 125.01(13) . . ? 
O4 P2 Ba1 57.64(12) . . ? 
O5 P2 Ba1 48.51(11) . . ? 
P1 O1 Ba1 141.08(16) . 15 ? 
P1 O1 Ba1 102.01(14) . 5 ? 
Ba1 O1 Ba1 112.89(9) 15 5 ? 
P1 O2 In1 135.07(16) . . ? 
P1 O2 Ba1 101.43(13) . . ? 
In1 O2 Ba1 105.26(10) . . ? 
P1 O3 In1 133.40(17) . 5 ? 
P1 O3 Ba1 96.44(12) . 5 ? 
In1 O3 Ba1 105.77(11) 5 5 ? 
P1 O3 Ba1 99.86(13) . . ? 
In1 O3 Ba1 106.73(11) 5 . ? 
Ba1 O3 Ba1 114.78(10) 5 . ? 
P2 O4 In1 140.42(17) . 5 ? 
P2 O4 Ba1 97.67(14) . . ? 
In1 O4 Ba1 104.94(11) 5 . ? 
P2 O5 In2 129.71(17) . . ? 
P2 O5 Ba1 107.61(13) . . ? 
In2 O5 Ba1 115.97(11) . . ? 
P2 O5 Ba1 99.95(14) . 12 ? 
In2 O5 Ba1 98.94(10) . 12 ? 
Ba1 O5 Ba1 96.41(8) . 12 ? 
P2 O6 Ba1 132.53(16) . 14_455 ? 
P2 O6 Ba1 106.32(14) . 2 ? 
Ba1 O6 Ba1 110.97(9) 14_455 2 ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.49 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.407 
_refine_diff_density_min   -0.769 
_refine_diff_density_rms    0.171 

