Octahedral‒tetrahedral framework structures of InAsO~4~·H~2~O and PbIn(AsO~4~)(AsO~3~OH)
Kolitsch, Uwe; Schwendtner, Karolina; Acta Crystallographica Section C 61 (2005) i86–i89; doi:10.1107/S0108270105022894

data_2015029
_publ_section_title
;
 Octahedral--tetrahedral framework structures of InAsO~4~&#x00B7;H~2~O
 and PbIn(AsO~4~)(AsO~3~OH)
;
_journal_coeditor_code           IZ1060
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i86
_journal_page_last               i89
_journal_paper_doi               10.1107/S0108270105022894
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'In As O4, H2 O'
_chemical_formula_structural     'In As O4, H2 O'
_chemical_formula_sum            'As H2 In O5'
_chemical_formula_weight         271.76
_chemical_name_common            'indium arsenate hydrate'
_chemical_name_systematic        ' indium arsenate(V) monohydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.90(3)
_cell_angle_beta                 94.60(3)
_cell_angle_gamma                107.55(3)
_cell_formula_units_Z            2
_cell_length_a                   5.5000(10)
_cell_length_b                   5.7200(10)
_cell_length_c                   6.6850(10)
_cell_measurement_reflns_used    1409
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.54
_cell_measurement_theta_min      2.04
_cell_volume                     196.30(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski et al., 2003)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction
'HKL DENZO (Otwinowski et al., 2003) and SCALEPACK'
_computing_molecular_graphics
;
Diamond (Brandenburg, 2005) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2799
_diffrn_reflns_theta_full        32.54
_diffrn_reflns_theta_max         32.54
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.278
_exptl_absorpt_correction_T_max  0.6740
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski et al., 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pseudo-rhombohedral
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.767
_refine_ls_extinction_coef       0.0355(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0125
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0067P)^2^+0.2212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0331
_reflns_number_gt                1405
_reflns_number_total             1427
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1060.cif
_cod_data_source_block           I
_cod_database_code               2015029
_cod_database_fobs_code          2015029