Gallium hydride and monovalent indium compounds that feature tris(pyrazolyl)hydroborate ligands
Yurkerwich, Kevin; Rong, Yi; Parkin, Gerard; Acta Crystallographica Section C 69 (2013) 963–967; doi:10.1107/S0108270113016648

data_2019161
_publ_section_title
;
 Gallium hydride and monovalent indium compounds that feature
 tris(pyrazolyl)hydroborate ligands
;
_journal_coeditor_code           YP3041
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              963
_journal_page_last               967
_journal_paper_doi               10.1107/S0108270113016648
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[In (C24 H40 B N6)]'
_chemical_formula_moiety         'C24 H40 B In N6'
_chemical_formula_sum            'C24 H40 B In N6'
_chemical_formula_weight         538.25
_chemical_name_systematic
'[Tris(3-<i>tert</i>-butyl-5-methyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)hydroborato]indium(I)'
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6414(8)
_cell_length_b                   15.8504(7)
_cell_length_c                   10.3779(5)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.35
_cell_volume                     2737.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22008
_diffrn_reflns_theta_full        30.67
_diffrn_reflns_theta_max         30.67
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.7772
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details
'Flack (1983), <b>with how many Friedel pairs?</b>'
_refine_ls_abs_structure_Flack   -0.051(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4378
_refine_ls_number_restraints     797
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0173P)^2^+1.2139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                4151
_reflns_number_total             4378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3041.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      Ama2
_cod_database_code               2019161
_cod_database_fobs_code          2019161