<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_2311446
_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          'Rb In (H As O4)2'
_chemical_formula_moiety         'Rb In (H As O4)2'
_chemical_formula_sum            'As2 H2 In O8 Rb'
_chemical_formula_weight         480.15
_chemical_name_common            'rubidium indium bis(hydrogen arsenate)'
_chemical_name_systematic        'Rubidium 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                   8.5120(10)
_cell_length_b                   8.5120(10)
_cell_length_c                   56.434(11)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.547
_cell_measurement_theta_min      2.856
_cell_volume                     3541.1(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -85
_diffrn_reflns_number            5262
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.547
_diffrn_reflns_theta_min         2.856
_exptl_absorpt_coefficient_mu    17.502
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.475
_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    4.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'small hexagonal platelets'
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.861
_refine_ls_extinction_coef       0.000313(12)
_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   1.116
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1443
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+16.3085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0390
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                1255
_reflns_number_total             1443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2047sup1.cif
_cod_data_source_block           RbInHAsO42
_cod_original_cell_volume        3541.1(11)
_cod_database_code               2311446
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.779
_shelx_hkl_checksum              9278
_shelx_res_checksum              74497