The Indium Borate In<sub>19</sub>B<sub>34</sub>O<sub>74</sub>(OH)<sub>11</sub> with T2 Supertetrahedra.
Vitzthum, Daniela; Wurst, Klaus; Prock, Johannes; Brüggeller, Peter; Huppertz, Hubert; Inorganic chemistry 55 (2016) 11473–11478; doi:10.1021/acs.inorgchem.6b02029

data_4349174
_publ_section_title
;
 The Indium Borate
 In<sub>19</sub>B<sub>34</sub>O<sub>74</sub>(OH)<sub>11</sub> with T2
 Supertetrahedra.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11473
_journal_page_last               11478
_journal_paper_doi               10.1021/acs.inorgchem.6b02029
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'B34 H11 In19 O85'
_chemical_formula_sum            'B34 H11 In19 O85'
_chemical_formula_weight         3920.15
_chemical_name_common            Indiumborate
_chemical_name_systematic        In19B34O74(OH)11
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_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                120
_cell_formula_units_Z            3
_cell_length_a                   18.0249(6)
_cell_length_b                   18.0249(6)
_cell_length_c                   13.4046(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      39.50
_cell_measurement_theta_min      2.26
_cell_volume                     3771.6(2)
_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)'
_computing_publication_material  'WINGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-2013/1
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0410
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.499
_diffrn_reflns_theta_min         2.260
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    8.747
_exptl_absorpt_correction_T_max  0.5689
_exptl_absorpt_correction_T_min  0.4120
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.177
_exptl_crystal_description       prism
_exptl_crystal_F_000             5373
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.784
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.000405(9)
_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   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0165
_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^)+(0.0150P)^2^+11.7732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0359
_refine_ls_wR_factor_ref         0.0366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4125
_reflns_number_total             4435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02029_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3771.6(3)
_cod_database_code               4349174
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.335
_shelx_estimated_absorpt_t_max   0.721
_shelx_res_checksum              86436
_shelx_hkl_checksum              90098