Low valent and hydride complexes of NHC coordinated gallium and indium.
Ball, Graham E.; Cole, Marcus L.; McKay, Alasdair I.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 946–952; doi:10.1039/c1dt11202c

data_7017580
_publ_section_title
;
 Low valent and hydride complexes of NHC coordinated gallium and indium.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              946
_journal_page_last               952
_journal_paper_doi               10.1039/c1dt11202c
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        toluene
_chemical_formula_moiety         'C42 H48 Cl4 Ga2 N4'
_chemical_formula_sum            'C42 H48 Cl4 Ga2 N4'
_chemical_formula_weight         890.08
_chemical_melting_point          455
_chemical_name_common            ((GaCl2(IMes))2)
_chemical_properties_physical    air-sensitive
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.345(2)
_cell_length_b                   14.917(3)
_cell_length_c                   14.442(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2159.9(8)
_computing_cell_refinement       'Bruker Scalepack'
_computing_data_collection       'Bruker AXS Collect Software'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2010'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.2639
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18728
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.45
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.9275
_exptl_absorpt_correction_T_min  0.8379
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.329
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2289
_reflns_number_gt                4578
_reflns_number_total             9453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11202c.txt
_cod_data_source_block           Compound1
_cod_original_cell_volume        2160.0(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7017580