#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:06:34 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178549 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/56/4065685.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_4065685
loop_
_publ_author_name
'Dai, Xuliang'
'Schulz, Douglas L.'
'Braun, Christopher W.'
'Ugrinov, Angel'
'Boudjouk, Philip'
_publ_section_title
;
 “Inverse Sandwich” 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
_chemical_name_systematic
;
 ?
;
_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/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags
Br1 Br 0.87734(8) 0.05629(8) 0.10126(7) 0.0536(3) Uani 1 1 d .
Br2 Br 0.38124(9) 0.35217(8) -0.03128(7) 0.0540(3) Uani 1 1 d .
Br3 Br 0.72010(10) -0.14999(9) 0.21822(7) 0.0546(3) Uani 1 1 d .
Br4 Br 0.18866(8) 0.16739(9) 0.07696(7) 0.0573(3) Uani 1 1 d .
Br5 Br 0.65037(10) 0.29691(9) 0.14816(8) 0.0676(4) Uani 1 1 d .
Br6 Br 0.47306(11) 0.07842(11) 0.24295(7) 0.0668(4) Uani 1 1 d .
Si7 Si 0.5421(2) 0.1223(2) 0.12435(16) 0.0373(5) Uani 1 1 d .
Si8 Si 0.36080(19) 0.16259(19) 0.01610(16) 0.0333(5) Uani 1 1 d .
Si9 Si 0.6898(2) -0.03210(19) 0.10363(16) 0.0343(5) Uani 1 1 d .
C1 C 0.6724(7) 0.1768(7) -0.0783(6) 0.0375(19) Uani 1 1 d .
C2 C 0.9598(9) 0.0837(10) 0.3653(7) 0.059(3) Uani 1 1 d .
C3 C 1.0375(10) -0.2924(10) 0.1535(9) 0.069(3) Uani 1 1 d .
H3 H 0.9718 -0.2606 0.1781 0.083 Uiso 1 1 calc R
C4 C 0.7710(9) 0.2585(7) -0.0959(6) 0.045(2) Uani 1 1 d .
C5 C 0.8631(10) 0.2866(10) 0.3654(8) 0.065(3) Uani 1 1 d .
H5 H 0.8625 0.3691 0.3507 0.078 Uiso 1 1 calc R
N1 N 0.4035(6) -0.1132(7) 0.0637(5) 0.0455(19) Uani 1 1 d .
C6 C 0.7661(11) 0.1201(8) 0.4244(7) 0.060(3) Uani 1 1 d .
H6 H 0.7005 0.0907 0.4501 0.072 Uiso 1 1 calc R
C7 C 0.8594(9) 0.0417(9) 0.4065(7) 0.060(3) Uani 1 1 d .
H7 H 0.8569 -0.0405 0.4215 0.072 Uiso 1 1 calc R
C8 C 1.0533(13) -0.0065(13) 0.3461(10) 0.120(7) Uani 1 1 d .
H8A H 1.0325 -0.0861 0.3651 0.180 Uiso 1 1 calc R
H8B H 1.1381 0.0163 0.3749 0.180 Uiso 1 1 calc R
H8C H 1.0506 -0.0085 0.2857 0.180 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
Br6 Si7 Br5 106.52(11) . .
Br6 Si7 Si9 107.61(12) . .
Br5 Si7 Si9 107.49(11) . .
Br6 Si7 Si8 108.10(11) . .
Br5 Si7 Si8 106.68(11) . .
Si9 Si7 Si8 119.75(13) . .
Br2 Si8 Br4 105.54(9) . .
Br2 Si8 Si9 107.80(12) . 3_655
Br4 Si8 Si9 106.86(10) . 3_655
Br2 Si8 Si7 107.60(10) . .
Br4 Si8 Si7 107.68(12) . .
Si9 Si8 Si7 120.43(12) 3_655 .
Br3 Si9 Br1 106.20(10) . .
Br3 Si9 Si8 107.16(11) . 3_655
Br1 Si9 Si8 108.25(11) . 3_655
Br3 Si9 Si7 107.05(12) . .
Br1 Si9 Si7 108.22(11) . .
Si8 Si9 Si7 119.25(12) 3_655 .
N1 C1 C4 179.2(10) 3_655 .
C3 C2 C7 117.4(8) 2_755 .
C3 C2 C8 124.4(12) 2_755 .
C7 C2 C8 118.2(11) . .
C2 C3 C5 119.5(9) 2_745 2_745
C2 C3 H3 120.2 2_745 .
C5 C3 H3 120.2 2_745 .
C5 C4 C6 121.8(10) 4_565 4_565
C5 C4 C1 118.8(8) 4_565 .
C6 C4 C1 119.4(9) 4_565 .
C4 C5 C3 120.2(10) 4_566 2_755
C4 C5 H5 119.9 4_566 .
C3 C5 H5 119.9 2_755 .
C4 C6 C7 119.4(10) 4_566 .
C4 C6 H6 120.3 4_566 .
C7 C6 H6 120.3 . .
C6 C7 C2 121.6(10) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Si9 2.216(2) .
Br2 Si8 2.227(2) .
Br3 Si9 2.210(3) .
Br4 Si8 2.227(2) .
Br5 Si7 2.218(2) .
Br6 Si7 2.211(3) .
Si7 Si9 2.365(3) .
Si7 Si8 2.367(3) .
Si8 Si9 2.362(3) 3_655
Si9 Si8 2.362(3) 3_655
C1 N1 1.120(10) 3_655
C1 C4 1.441(12) .
C2 C3 1.385(15) 2_755
C2 C7 1.430(14) .
C2 C8 1.471(14) .
C3 C2 1.385(15) 2_745
C3 C5 1.436(13) 2_745
C3 H3 0.9300 .
C4 C5 1.346(14) 4_565
C4 C6 1.366(12) 4_565
C5 C4 1.346(14) 4_566
C5 C3 1.436(13) 2_755
C5 H5 0.9300 .
N1 C1 1.120(10) 3_655
C6 C4 1.366(12) 4_566
C6 C7 1.378(13) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
