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_4071266
_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            'C54 H101 Ga2 N O2 Si'
_chemical_formula_weight         963.89
_chemical_melting_point          139&#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                 90.414(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4755(16)
_cell_length_b                   21.410(3)
_cell_length_c                   23.672(3)
_cell_measurement_reflns_used    '? all measured'
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      '? 30.06'
_cell_measurement_theta_min      '? 1.28'
_cell_volume                     5815.8(14)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0968
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            65832
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_min  '? 0.796657'
_exptl_absorpt_correction_type   '? empirical'
_exptl_absorpt_process_details   '? SADABS'
_exptl_crystal_colour            '? clear'
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       '? stick'
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          '? 0.3'
_exptl_crystal_size_mid          '? 0.08'
_exptl_crystal_size_min          '? 0.06'
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         16832
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                9593
_reflns_number_total             16832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800068s-file004.cif
_cod_data_source_block           sad1
_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        5815.7(14)
_cod_database_code               4071266