“Inverse Sandwich” Complexes of Perhalogenated Cyclohexasilane
Dai, Xuliang; Schulz, Douglas L.; Braun, Christopher W.; Ugrinov, Angel; Boudjouk, Philip; Organometallics 29 (2010) 2203–; doi:10.1021/om1000716

data_4065684
_publ_section_title
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 &#x201C;Inverse Sandwich&#x201D; Complexes of Perhalogenated
 Cyclohexasilane
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_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2203
_journal_paper_doi               10.1021/om1000716
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'Br12 Si6'
_chemical_formula_weight         1127.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.015(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.324(2)
_cell_length_b                   10.0813(12)
_cell_length_c                   14.2797(17)
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.37
_cell_volume                     2478.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      250(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7933
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    19.666
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.100688
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .08
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.00135(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                1920
_reflns_number_total             2977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1000716_si_001.cif
_cod_data_source_block           Si6Br12
_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 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4065684