Unexpected Formation of Ga4C2H4Heteroadamantane Cages by the Reaction of Carbon-Bridged Bis(dichlorogallium) Compounds withtert-Butyllithium
Uhl, Werner; Kovert, Dirk; Zemke, Sarina; Hepp, Alexander; Organometallics 30 (2011) 4736–; doi:10.1021/om200573g

data_4065121
_publ_section_title
;
 Unexpected Formation of Ga4C2H4Heteroadamantane Cages by the Reaction of
 Carbon-Bridged Bis(dichlorogallium) Compounds withtert-Butyllithium
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4736
_journal_paper_doi               10.1021/om200573g
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C44 H84 Ga4 Si2'
_chemical_formula_weight         948.17
_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                76.8060(10)
_cell_angle_beta                 81.0270(10)
_cell_angle_gamma                79.8580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3303(6)
_cell_length_b                   11.4702(7)
_cell_length_c                   19.8903(11)
_cell_measurement_reflns_used    3431
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      1.84
_cell_volume                     2459.3(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25579
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.243
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8068
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         11868
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0477P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                6808
_reflns_number_total             11868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200573g_si_005.cif
_cod_data_source_block           sad
_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_sg_symbol_H-M      P-1
_cod_database_code               4065121