Synthesis and reactivity of indium(I) 1-carba-closo-undecachlorododecaborate.
Osman, Khalid M.; Powell, Douglas R.; Wehmschulte, Rudolf J.; Inorganic chemistry 54 (2015) 9195–9200; doi:10.1021/acs.inorgchem.5b01629

data_4346518
_publ_section_title
;
 Synthesis and reactivity of indium(I)
 1-carba-closo-undecachlorododecaborate.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9195
_journal_page_last               9200
_journal_paper_doi               10.1021/acs.inorgchem.5b01629
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '5.937(C6 H5 Br), 4(C H B11 Cl11), 4In'
_chemical_formula_sum            'C39.62 H33.69 B44 Br5.94 Cl44 In4'
_chemical_formula_weight         3478.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.9143(17)
_cell_angle_beta                 94.6438(17)
_cell_angle_gamma                90.319(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0115(16)
_cell_length_b                   20.330(3)
_cell_length_c                   28.620(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.20
_cell_volume                     5581.1(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            94599
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.095
_diffrn_reflns_theta_min         1.562
_exptl_absorpt_coefficient_mu    4.031
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_description       block
_exptl_crystal_F_000             3286
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.648
_refine_diff_density_min         -2.223
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         29544
_refine_ls_number_restraints     658
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+164.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2441
_refine_ls_wR_factor_ref         0.2560
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22942
_reflns_number_total             29544
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01629_si_002.cif
_cod_data_source_block           compound_2
_cod_database_code               4346518
_shelx_estimated_absorpt_t_min   0.295
_shelx_estimated_absorpt_t_max   0.388
_shelx_res_checksum              36576
_shelx_hkl_checksum              40513