“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_4065685
_publ_section_title
;
 &#x201C;Inverse Sandwich&#x201D; Complexes of Perhalogenated
 Cyclohexasilane
;
_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            'C16 H14 Br12 N2 Si6'
_chemical_formula_weight         1361.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 101.058(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.600(6)
_cell_length_b                   10.905(5)
_cell_length_c                   15.979(6)
_cell_measurement_reflns_used    1671
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.60
_cell_volume                     1812.8(15)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10423
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    13.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.302051
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless/wh
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.317
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1113P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                2542
_reflns_number_total             3601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1000716_si_001.cif
_cod_data_source_block           Si6Br12(ArCN)2
_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_cell_volume        1812.8(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4065685