Toward Cationic Gallane- and Indanediyl Complexes: Synthetic Approaches to Three-Coordinate Halogallyl and -indyl Precursors
Bunn, Natalie R.; Aldridge, Simon; Kays, Deborah L.; Coombs, Natalie D.; Day, Joanna K.; Ooi, Li-ling; Coles, Simon J.; Hursthouse, Michael B.; Organometallics 24 (2005) 5879–; doi:10.1021/om050630f

data_4076131
_publ_section_title
;
 Toward Cationic Gallane- and Indanediyl Complexes:&#x00A0; Synthetic
 Approaches to Three-Coordinate Halogallyl and -indyl Precursors
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5879
_journal_paper_doi               10.1021/om050630f
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C16 H15 Fe Ga I2 N O2'
_chemical_formula_weight         632.66
_chemical_name_common            sa0428
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.0940(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5418(2)
_cell_length_b                   19.4094(3)
_cell_length_c                   14.5409(3)
_cell_measurement_reflns_used    16280
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     3911.24(12)
_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, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Dirdif -99(Beurskens, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26867
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    5.283
_exptl_absorpt_correction_T_max  0.4498
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.060
_refine_diff_density_min         -2.902
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0700
_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^)+(0.1357P)^2^+89.0988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                3582
_reflns_number_total             4474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050630fsi20050726_073349.cif
_cod_data_source_block           sa0428
_cod_original_cell_volume        3911.23(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4076131