(<i>tert</i>-Butyl isocyanide-κ<i>C</i>)trichloridogallium(III)
Bourque, Jeremy L.; Tashkandi, Nada Y.; Baines, Kim M.; IUCrData 1 (2016) x160389–; doi:10.1107/S2414314616003898

data_1542884
_publ_section_title
;
 (<i>tert</i>-Butyl isocyanide-\k<i>C</i>)trichloridogallium(III)
;
_journal_coeditor_code           WM4009
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160389
_journal_paper_doi               10.1107/S2414314616003898
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Ga Cl3 (C5 H9 N)]'
_chemical_formula_moiety         'C5 H9 Cl3 Ga N'
_chemical_formula_sum            'C5 H9 Cl3 Ga N'
_chemical_formula_weight         259.20
_chemical_name_systematic
;
(<i>tert</i>-Butyl isocyanide-\k<i>C</i>)trichloridogallium(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.287(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5170(12)
_cell_length_b                   19.393(3)
_cell_length_c                   8.5991(16)
_cell_measurement_reflns_used    6667
_cell_measurement_temperature    110
_cell_measurement_theta_max      66.69
_cell_measurement_theta_min      4.56
_cell_volume                     1061.9(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>cif2tables.py</i> (Boyle, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10964
_diffrn_reflns_theta_full        66.740
_diffrn_reflns_theta_max         66.740
_diffrn_reflns_theta_min         4.560
_exptl_absorpt_coefficient_mu    9.997
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.2750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                1791
_reflns_number_total             1876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4009sup1.cif
_cod_data_source_block           I
_cod_database_code               1542884
_shelx_estimated_absorpt_t_min   0.211
_shelx_estimated_absorpt_t_max   0.403
_shelx_hkl_checksum              87817
_shelx_res_checksum              61249
_cod_database_fobs_code 1542884