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_4064570
_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            'C46 H98 Cl2 Ga2 Si8'
_chemical_formula_weight         1086.30
_chemical_melting_point          485
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 112.0650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2189(7)
_cell_length_b                   9.1162(4)
_cell_length_c                   19.7515(8)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.110
_cell_measurement_theta_min      2.225
_cell_volume                     3040.2(2)
_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 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36517
_diffrn_reflns_theta_full        31.76
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0870P)^2^+0.7409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                6946
_reflns_number_total             9772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200176y_si_003.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4064570