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_2015030
_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          'Pb In (As O4) (As O3 OH)'
_chemical_formula_structural     'Pb In (As O4) (As O3 OH)'
_chemical_formula_sum            'As2 H In O8 Pb'
_chemical_formula_weight         600.86
_chemical_name_common            'lead indium arsenate'
_chemical_name_systematic
' lead(II) indium arsenate(V) hydrogen arsenate(V)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9550(10)
_cell_length_b                   8.591(2)
_cell_length_c                   15.874(3)
_cell_measurement_reflns_used    2570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.04
_cell_volume                     675.1(2)
_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 (Pennington, 1999) 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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3677
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         3.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    38.054
_exptl_absorpt_correction_T_max  0.467
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski et al., 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.952
_refine_diff_density_min         -1.907
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0469
_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^)+(0.07P)^2^+10P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1445
_reflns_number_total             1903
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1060.cif
_cod_data_source_block           II
_cod_original_cell_volume        675.2(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015030
_cod_database_fobs_code          2015030