The influence of halogen substituents on the course of hydrogallation and hydroalumination reactions
Uhl, Werner; Claesener, Michael; Hepp, Alexander; Jasper, Beate; Vinogradov, Andrej; van Wüllen, Leo; Köster, Thomas K.-J.; Dalton Transactions  (2009) 10550–10562; doi:10.1039/b913568e

data_7002922
_publ_section_title
;
 The influence of halogen substituents on the course of hydrogallation
 and hydroalumination reactions
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10550
_journal_page_last               10562
_journal_paper_doi               10.1039/b913568e
_journal_year                    2009
_chemical_formula_sum            'C22 H26 Br4 Cl4 Ga2 Si2'
_chemical_formula_weight         947.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 110.536(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8770(13)
_cell_length_b                   11.5567(14)
_cell_length_c                   14.4469(17)
_cell_measurement_reflns_used    4315
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.328
_cell_measurement_theta_min      2.318
_cell_volume                     1700.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19500
_diffrn_reflns_theta_full        31.32
_diffrn_reflns_theta_max         31.32
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    6.680
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_correction_T_min  0.5547
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0360P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3485
_reflns_number_total             5252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b913568e.txt
_cod_data_source_block           sad4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002922