#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:53:43 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179352 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/49/4324965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324965
loop_
_publ_author_name
'Xuliang Dai'
'Seok-Bong Choi'
'Christopher W. Braun'
'Pooja Vaidya'
'Svetlana Kilina'
'Angel Ugrinov'
'Douglas L. Schulz'
'Philip Boudjouk'
_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            'Cl12 Si6'
_chemical_formula_weight         593.94
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-12-10T11:22:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.914(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.624(12)
_cell_length_b                   9.765(7)
_cell_length_c                   13.506(9)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      2.42
_cell_volume                     2185(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.022
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8800
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.83
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5739
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       plate/triangle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+3.1293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1878
_reflns_number_total             2145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102535n_si_003_2.cif
_cod_data_source_block           Si6Cl12
_cod_database_code               4324965
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Si02 Si 0.34921(4) 0.09543(7) 0.08382(5) 0.04371(18) Uani 1 1 d
Si03 Si 0.21473(4) 0.02934(6) 0.00346(5) 0.04244(17) Uani 1 1 d
Si01 Si 0.37923(4) 0.29589(7) 0.00884(6) 0.04733(19) Uani 1 1 d
Cl06 Cl 0.19280(5) -0.13103(8) 0.08558(7) 0.0742(2) Uani 1 1 d
Cl04 Cl 0.36546(5) 0.13104(9) 0.23798(6) 0.0760(2) Uani 1 1 d
Cl05 Cl 0.19900(6) -0.02603(10) -0.14704(6) 0.0851(3) Uani 1 1 d
Cl01 Cl 0.37803(7) 0.24689(10) -0.13777(7) 0.0915(3) Uani 1 1 d
Cl03 Cl 0.42288(5) -0.05827(9) 0.07127(9) 0.0864(3) Uani 1 1 d
Cl02 Cl 0.48922(5) 0.36660(11) 0.09758(9) 0.0989(4) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Si02 0.0389(3) 0.0400(3) 0.0510(4) 0.0064(3) 0.0138(3) 0.0056(3)
Si03 0.0425(3) 0.0371(3) 0.0464(4) -0.0001(3) 0.0134(3) 0.0014(3)
Si01 0.0385(3) 0.0488(4) 0.0564(4) 0.0136(3) 0.0184(3) 0.0068(3)
Cl06 0.0760(5) 0.0506(4) 0.1003(6) 0.0213(4) 0.0356(4) -0.0033(3)
Cl04 0.0895(6) 0.0841(5) 0.0473(4) 0.0016(3) 0.0141(4) -0.0175(4)
Cl05 0.1044(7) 0.0913(6) 0.0545(4) -0.0212(4) 0.0202(4) 0.0095(5)
Cl01 0.1263(8) 0.0943(6) 0.0752(5) 0.0229(5) 0.0620(6) 0.0452(6)
Cl03 0.0632(5) 0.0593(5) 0.1396(8) 0.0066(5) 0.0385(5) 0.0252(4)
Cl02 0.0415(4) 0.1034(7) 0.1300(8) 0.0475(6) 0.0008(4) -0.0133(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cl03 Si02 Cl04 109.95(5) . .
Cl03 Si02 Si03 109.49(6) . .
Cl04 Si02 Si03 106.84(4) . .
Cl03 Si02 Si01 109.66(6) . .
Cl04 Si02 Si01 109.00(5) . .
Si03 Si02 Si01 111.85(4) . .
Cl05 Si03 Cl06 110.80(6) . .
Cl05 Si03 Si02 108.05(5) . .
Cl06 Si03 Si02 108.12(5) . .
Cl05 Si03 Si01 105.71(4) . 7
Cl06 Si03 Si01 109.81(6) . 7
Si02 Si03 Si01 114.34(5) . 7
Cl02 Si01 Cl01 110.37(6) . .
Cl02 Si01 Si03 107.75(6) . 7
Cl01 Si01 Si03 109.27(4) . 7
Cl02 Si01 Si02 109.92(5) . .
Cl01 Si01 Si02 107.18(6) . .
Si03 Si01 Si02 112.36(5) 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si02 Cl03 2.0291(13) .
Si02 Cl04 2.0328(17) .
Si02 Si03 2.3365(16) .
Si02 Si01 2.3458(15) .
Si03 Cl05 2.0291(16) .
Si03 Cl06 2.0308(13) .
Si03 Si01 2.3442(14) 7
Si01 Cl02 2.0219(15) .
Si01 Cl01 2.0302(17) .
Si01 Si03 2.3442(14) 7
