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_4324966
_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            'C33 H74 Cl14 I2 N2 Si6'
_chemical_formula_weight         1417.58
_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                 97.360(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.115(7)
_cell_length_b                   19.081(7)
_cell_length_c                   18.331(7)
_cell_measurement_reflns_used    2359
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.85
_cell_volume                     6284(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51767
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.6239
_exptl_absorpt_correction_T_min  0.4222
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       rod
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         12371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1790P)^2^+1.7443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2380
_refine_ls_wR_factor_ref         0.2947
_reflns_number_gt                6595
_reflns_number_total             12371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102535n_si_003_3.cif
_cod_data_source_block           Si6Cl12I2
_cod_database_code               4324966