The crystal structure of In1.2B3O5.6(OH)1.4
Vitzthum, Daniela; Huppertz, Hubert; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 733–734; doi:10.1515/ncrs-2018-0083

data_8106278
_publ_section_title
;
 The crystal structure of In1.2B3O5.6(OH)1.4
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              733
_journal_page_last               734
_journal_paper_doi               10.1515/ncrs-2018-0083
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'B3 H1.4 In1.2 O7'
_chemical_formula_sum            'B3 H1.4 In1.2 O7'
_chemical_formula_weight         283.63
_chemical_name_common            Indiumboratehydroxide
_chemical_name_systematic        In1.2B3O5.6(OH)1.4
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6969(9)
_cell_length_b                   6.6969(9)
_cell_length_c                   4.4865(9)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.928
_cell_measurement_theta_min      3.042
_cell_volume                     201.21(6)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)[4]'
_computing_publication_material  'WINGX (Farrugia, 2012)[3]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[1-2]'
_computing_structure_solution    SHELXS-2013/1[1-2]
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0095
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            12876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.928
_diffrn_reflns_theta_min         4.304
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    6.962
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.681
_exptl_crystal_description       prism
_exptl_crystal_F_000             262
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(7)
_refine_ls_extinction_coef       0.190(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0117
_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^)+(0.0150P)^2^+0.0964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0297
_refine_ls_wR_factor_ref         0.0297
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                595
_reflns_number_total             595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0083_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        201.21(7)
_cod_database_code               8106278
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30887
_shelx_hkl_checksum              28025