A Unique Chlorine‒Methyl Exchange Reaction upon Treatment of Dichloroorganogallium Compounds, RGaCl2, with the Bulky Alkyllithium Derivative LiC(SiMe3)3
Uhl, Werner; Claesener, Michael; Kovert, Dirk; Hepp, Alexander; Würthwein, Ernst-Ulrich; Ghavtadze, Nugzar; Organometallics 30 (2011) 3075–; doi:10.1021/om200176y

data_4064569
_publ_section_title
;
 A Unique Chlorine--Methyl Exchange Reaction upon Treatment of
 Dichloroorganogallium Compounds, RGaCl2, with the Bulky Alkyllithium
 Derivative LiC(SiMe3)3
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3075
_journal_paper_doi               10.1021/om200176y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C52 H42 Cl4 Ga2 Si2'
_chemical_formula_weight         1004.28
_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                68.39(3)
_cell_angle_beta                 82.91(3)
_cell_angle_gamma                65.21(3)
_cell_formula_units_Z            1
_cell_length_a                   9.911(2)
_cell_length_b                   10.461(2)
_cell_length_c                   13.400(3)
_cell_measurement_reflns_used    11883
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      1.635
_cell_volume                     1171.8(6)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13045
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.9045
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0426P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                4926
_reflns_number_total             6257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200176y_si_002.cif
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1171.9(4)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4064569