Structure, Stability, and Catalytic Activity of Fluorine-Bridged Complexes IPr·GaCl2(μ-F)EFn‒1(EFn‒= SbF6‒, PF6‒, or BF4‒)
Bour, Christophe; Monot, Julien; Tang, Shun; Guillot, Régis; Farjon, Jonathan; Gandon, Vincent; Organometallics 33 (2014) 594–; doi:10.1021/om4012054

data_4082331
_publ_section_title
;
 Structure, Stability, and Catalytic Activity of Fluorine-Bridged
 Complexes IPr&#x00B7;GaCl2(\m-F)EFn--1(EFn--= SbF6--, PF6--, or BF4--)
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              594
_journal_paper_doi               10.1021/om4012054
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C27 H36 B Cl2 F4 Ga N2, C H2 Cl2 '
_chemical_formula_sum            'C28 H38 B Cl4 F4 Ga N2'
_chemical_formula_weight         700.93
_chemical_properties_physical    air-sensitive
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.3894(5)
_cell_length_b                   51.5072(16)
_cell_length_c                   10.9303(3)
_cell_measurement_temperature    100(1)
_cell_volume                     9790.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            119381
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         0.79
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.8192
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.553
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         12426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0389P)^2^+22.1139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                10209
_reflns_number_total             12426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4012054_si_001.cif
_cod_data_source_block           1b
_cod_database_code               4082331