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_4076137
_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_moiety         'C32 H12 F24 B1 C24 H42 Fe2 In1 O4'
_chemical_formula_sum            'C56 H42 B F24 Fe2 In O4'
_chemical_formula_weight         1472.23
_chemical_name_common            sa0507
_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                65.829(3)
_cell_angle_beta                 68.927(3)
_cell_angle_gamma                74.823(3)
_cell_formula_units_Z            2
_cell_length_a                   14.5327(10)
_cell_length_b                   14.6439(10)
_cell_length_c                   16.2678(13)
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     2920.5(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir-92 (A.Altomare et al. 1992)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.1559
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.9515
_exptl_absorpt_correction_T_min  0.7202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         9917
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1812
_refine_ls_R_factor_gt           0.0944
_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^)+(0.0782P)^2^+26.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2314
_reflns_number_gt                5399
_reflns_number_total             9917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0506318si20050726_075017.cif
_cod_data_source_block           sa0507
_cod_database_code               4076137