<i>M</i>In(HAsO<sub>4</sub>)<sub>2</sub> (<i>M</i> = K, Rb, Cs): three new hydrogen-arsenates adopting two different structure types.
Schwendtner, Karolina; Kolitsch, Uwe; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1580–1586; doi:10.1107/S205698901701355X

data_2311447
_publ_section_title
;
 <i>M</i>In(HAsO<sub>4</sub>)<sub>2</sub> (<i>M</i> = K, Rb, Cs): three
 new hydrogen-arsenates adopting two different structure types.
;
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1580
_journal_page_last               1586
_journal_paper_doi               10.1107/S205698901701355X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Cs In (H As O4)2'
_chemical_formula_moiety         'Cs In (H As O4)2'
_chemical_formula_sum            'As2 Cs H2 In O8'
_chemical_formula_weight         527.59
_chemical_name_common            'caesium indium bis(hydrogen arsenate)'
_chemical_name_systematic        'Caesium indium bis[hydrogen arsenate(V)]'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   8.6290(10)
_cell_length_b                   8.6290(10)
_cell_length_c                   56.986(11)
_cell_measurement_reflns_used    2985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.012
_cell_measurement_theta_min      3.078
_cell_volume                     3674.7(9)
_computing_cell_refinement
;
SCALEPACK (Otwinowski <i>et al.</i>,  2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD single-crystal four-circle'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            4350
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.025
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    15.337
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SCALEPACK; Otwinowski <i>et al.</i>,  2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small pseudooctahedra'
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.086
_refine_diff_density_min         -0.857
_refine_ls_extinction_coef       0.000028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1199
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+28.1228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1039
_reflns_number_total             1199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2047sup1.cif
_cod_data_source_block           CsInHAsO42
_cod_original_cell_volume        3674.7(11)
_cod_database_code               2311447
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.579
_shelx_hkl_checksum              24649
_shelx_res_checksum              1890