A Carbon-Bridged Digallium Compound as a Chelating Lewis Acid: Complexation of Thiophenolate and Benzoate Anions by H5C6−CH2−C(SiMe3)[Ga(CH2tBu)2]2
Uhl, Werner; Claesener, Michael; Hepp, Alexander; Organometallics 27 (2008) 2118–; doi:10.1021/om800068s

data_4071265
_publ_section_title
;
 A Carbon-Bridged Digallium Compound as a Chelating Lewis Acid:
 Complexation of Thiophenolate and Benzoate Anions by
 H5C6&#x2212;CH2&#x2212;C(SiMe3)[Ga(CH2tBu)2]2
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2118
_journal_paper_doi               10.1021/om800068s
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C56.5 H101 Ga2 N S Si'
_chemical_formula_weight         993.97
_chemical_melting_point          126&#x00B0;C
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.521(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.202(2)
_cell_length_b                   20.403(3)
_cell_length_c                   21.021(3)
_cell_measurement_reflns_used    '? all measured'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      '? 30.05'
_cell_measurement_theta_min      '? 1.66'
_cell_volume                     6062.9(15)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69093
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_min  '? 0.838803'
_exptl_absorpt_correction_type   '? empirical'
_exptl_absorpt_process_details   '? SADABS'
_exptl_crystal_colour            '? clear'
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       '? plate'
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          '? 0.18'
_exptl_crystal_size_mid          '? 0.18'
_exptl_crystal_size_min          '? 0.02'
_refine_diff_density_max         1.819
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         17683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.225
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+2.8275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                10146
_reflns_number_total             17683
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800068s-file004.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6062.8(15)
_cod_original_formula_sum        'C56.50 H101 Ga2 N S Si'
_cod_database_code               4071265