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_2019160
_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 (C15 H22 B N6)]'
_chemical_formula_moiety         'C15 H22 B In N6'
_chemical_formula_sum            'C15 H22 B In N6'
_chemical_formula_weight         412.02
_chemical_name_systematic
;
[Tris(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)hydroborato]indium(I)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   17.1939(7)
_cell_length_b                   13.3487(5)
_cell_length_c                   7.7658(3)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      2.37
_cell_volume                     1782.38(12)
_computing_cell_refinement       'SMART (Bruker, 2007)'
_computing_data_collection       'SMART (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23607
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0388P)^2^+2.7729P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                2124
_reflns_number_total             2311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yp3041.cif
_cod_data_source_block           I
_cod_database_code               2019160
_cod_database_fobs_code          2019160