Synthesis, Characterization, and Structure of [GaCl3(NHC)] Complexes
Marion, Nicolas; Escudero-Adán, Eduardo C.; Benet-Buchholz, Jordi; Stevens, Edwin D.; Fensterbank, Louis; Malacria, Max; Nolan, Steven P.; Organometallics 26 (2007) 3256–; doi:10.1021/om070241g

data_4073330
_publ_section_title
;
 Synthesis, Characterization, and Structure of [GaCl3(NHC)] Complexes
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3256
_journal_paper_doi               10.1021/om070241g
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C27 H36 Cl3 Ga N2'
_chemical_formula_weight         564.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.0580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3566(8)
_cell_length_b                   16.1415(7)
_cell_length_c                   20.1819(8)
_cell_measurement_temperature    150(2)
_cell_volume                     5825.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53288
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.237
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     548
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+4.8653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                7114
_reflns_number_total             7614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070241g-file003.cif
_cod_data_source_block           nol2252m
_cod_database_code               4073330