Halide Coordination of Perhalocyclohexasilane Si6X12 (X = Cl or Br)
Xuliang Dai; Seok-Bong Choi; Christopher W. Braun; Pooja Vaidya; Svetlana Kilina; Angel Ugrinov; Douglas L. Schulz; Philip Boudjouk; Inorganic Chemistry 50 (2011) 4047–4053; doi:10.1021/ic102535n

data_4324964
_publ_contact_author
;
Xuliang Dai
Center for Nanoscale Science and Engineering
North Dakota State University
1735 NDSU Research Park Drive
Fargo, ND 58108
USA
;
_publ_contact_author_email       xuliang.dai@ndsu.edu
_publ_contact_author_fax         'Intl. Code + (000)000-0000'
_publ_contact_author_phone       'Intl. Code + (000)000-0000'
_publ_section_title
;
 Halide Coordination of Perhalocyclohexasilane Si6X12 (X = Cl or Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4047
_journal_page_last               4053
_journal_paper_doi               10.1021/ic102535n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C32 H72 Br12 I2 N2 Si6'
_chemical_formula_weight         1866.18
_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                107.899(5)
_cell_angle_beta                 91.885(5)
_cell_angle_gamma                115.169(5)
_cell_formula_units_Z            1
_cell_length_a                   11.083(3)
_cell_length_b                   12.203(4)
_cell_length_c                   12.885(4)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.11
_cell_volume                     1473.5(8)
_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      253(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14088
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    9.350
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.560010
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_description       parallelepip
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.337
_refine_diff_density_min         -4.059
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0967P)^2^+14.1034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                5750
_reflns_number_total             7000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102535n_si_003_1.cif
_cod_data_source_block           Si6Br12I2
_cod_database_code               4324964