Halide Abstraction as a Route to Cationic Transition-Metal Complexes Containing Two-Coordinate Gallium and Indium Ligand Systems
Bunn, Natalie R.; Aldridge, Simon; Kays, Deborah L.; Coombs, Natalie D.; Rossin, Andrea; Willock, David J.; Day, Joanna K.; Jones, Cameron; Ooi, Li-ling; Organometallics 24 (2005) 5891–; doi:10.1021/om0506318

data_4076136
_publ_section_title
;
 Halide Abstraction as a Route to Cationic Transition-Metal Complexes
 Containing Two-Coordinate Gallium and Indium Ligand Systems
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5891
_journal_paper_doi               10.1021/om0506318
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C56 H42 B F24 Fe2 Ga O4'
_chemical_formula_weight         1427.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.25(3)
_cell_angle_beta                 71.75(3)
_cell_angle_gamma                75.17(3)
_cell_formula_units_Z            2
_cell_length_a                   14.442(3)
_cell_length_b                   15.004(3)
_cell_length_c                   15.541(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2894.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43319
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    'calculated (riding model)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         13120
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0317P)^2^+3.9021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                10505
_reflns_number_total             13120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0506318si20050726_075003.cif
_cod_data_source_block           cj302
_cod_original_cell_volume        2894.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076136