KInAs~2~O~7~, a new diarsenate with the TlInAs~2~O~7~ structure type
Schwendtner, Karolina; Kolitsch, Uwe; Acta Crystallographica Section E 73 (2017) 1294–1297; doi:10.1107/S2056989017011318

data_2242270
_publ_section_title
;
 KInAs~2~O~7~, a new diarsenate with the TlInAs~2~O~7~ structure type
;
_journal_coeditor_code           PK2604
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1294
_journal_page_last               1297
_journal_paper_doi               10.1107/S2056989017011318
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'K In As2 O7'
_chemical_formula_moiety         'As2 In K O7'
_chemical_formula_sum            'As2 In K O7'
_chemical_formula_weight         415.76
_chemical_name_common            'potassium indium diarsenate'
_chemical_name_systematic        'Potassium indium diarsenate(V)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                88.58(3)
_cell_angle_beta                 89.82(3)
_cell_angle_gamma                73.97(3)
_cell_formula_units_Z            4
_cell_length_a                   7.712(2)
_cell_length_b                   8.554(2)
_cell_length_c                   10.461(2)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.949
_cell_measurement_theta_min      2.478
_cell_volume                     663.1(3)
_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 1.000
_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  0.0170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.949
_diffrn_reflns_theta_min         2.478
_exptl_absorpt_coefficient_mu    14.085
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.226
_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    4.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick tabular'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.803
_refine_ls_extinction_coef       0.00818(16)
_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   1.157
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+1.0091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                5467
_reflns_number_total             5787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2604sup1.cif
_cod_data_source_block           I
_cod_database_code               2242270
_shelx_estimated_absorpt_t_min   0.226
_shelx_estimated_absorpt_t_max   0.364
_shelx_hkl_checksum              51410
_shelx_res_checksum              8314
_cod_database_fobs_code 2242270