#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:34:00 +0100 (vie 25 de mar de 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014743.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_7014743
loop_
_publ_author_name
'Traut, Stephan'
'Hähnel, Alexander Peter'
'von Hänisch, Carsten'
_publ_section_title
;
 Dichloro organosilicon bismuthanes as precursors for rare compounds
 with a bismuth-pnictogen or bismuth-tellurium bond.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1365
_journal_page_last               1371
_journal_paper_doi               10.1039/c0dt01111h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C28 H76 As2 Bi4 Cl4 Si8'
_chemical_formula_weight         1765.17
_chemical_name_systematic
;
?
;
_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                95.73(3)
_cell_angle_beta                 102.00(3)
_cell_angle_gamma                93.67(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4714(19)
_cell_length_b                   12.499(3)
_cell_length_c                   13.486(3)
_cell_measurement_reflns_used    1354
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      22.82
_cell_measurement_theta_min      1.61
_cell_volume                     1547.9(6)
_computing_publication_material
'G. M. Sheldrick, Acta Cryst A, 2008, A64, 112-122.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3957
_diffrn_reflns_theta_full        22.86
_diffrn_reflns_theta_max         22.86
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    12.740
_exptl_absorpt_correction_T_max  0.6567
_exptl_absorpt_correction_T_min  0.3499
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
'(a) W. R. Busing and H. A. Levy,'
'Acta Crystallogr. 1957, 10, 180-182.'
'(b) P. Coppens, L. Leiserowitz and D. Rabinovich,'
'Acta Crystallogr. 1965, 18, 1035-1038.'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.034
_platon_squeeze_details
;
P. v.d. Sluis and A. L. Spek, Acta Crystallogr., Sect A 1990,
46, 194-201.
;
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0436
_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)+(0.0671P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                3142
_reflns_number_total             3957
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01111H.TXT
_cod_data_source_block           y:\traut\crystal\215_sq\p-1
_cod_original_cell_volume        1547.9(5)
_cod_database_code               7014743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As -0.54294(15) 0.02544(10) -0.08582(10) 0.0383(3) Uani 1 1 d . . .
Bi1 Bi -0.77060(6) 0.11238(4) -0.02277(4) 0.03996(19) Uani 1 1 d . . .
Bi2 Bi -0.70017(6) -0.17228(4) -0.14125(4) 0.03954(19) Uani 1 1 d . . .
Si1 Si -1.0174(4) 0.2713(3) -0.1156(3) 0.0441(10) Uani 1 1 d . . .
Si2 Si -0.6153(5) -0.1024(3) -0.3691(3) 0.0568(11) Uani 1 1 d . . .
Si3 Si -0.7075(4) 0.3351(3) -0.1646(3) 0.0433(9) Uani 1 1 d . . .
Si4 Si -0.8921(5) -0.2732(3) -0.3798(3) 0.0537(11) Uani 1 1 d . . .
Cl1 Cl -0.5767(4) 0.2617(3) 0.1021(3) 0.0512(9) Uani 1 1 d . . .
Cl2 Cl -0.9402(4) -0.0636(3) -0.1645(3) 0.0523(9) Uani 1 1 d . . .
C1 C -0.8409(14) 0.2294(10) -0.1409(11) 0.042(3) Uani 1 1 d . . .
H1A H -0.8691 0.1818 -0.2072 0.051 Uiso 1 1 calc R . .
C2 C -0.7012(16) 0.4631(10) -0.0810(12) 0.054(4) Uani 1 1 d . . .
H2A H -0.7974 0.4901 -0.0926 0.065 Uiso 1 1 calc R . .
H2B H -0.6313 0.5166 -0.0968 0.065 Uiso 1 1 calc R . .
H2C H -0.6714 0.4502 -0.0094 0.065 Uiso 1 1 calc R . .
C3 C -0.7720(19) 0.3594(13) -0.3006(13) 0.062(4) Uani 1 1 d . . .
H3A H -0.7737 0.2923 -0.3454 0.075 Uiso 1 1 calc R . .
H3B H -0.7064 0.4151 -0.3177 0.075 Uiso 1 1 calc R . .
H3C H -0.8699 0.3835 -0.3101 0.075 Uiso 1 1 calc R . .
C4 C -0.5191(15) 0.2982(11) -0.1536(13) 0.053(4) Uani 1 1 d . . .
H4A H -0.4809 0.2811 -0.0843 0.063 Uiso 1 1 calc R . .
H4B H -0.4588 0.3589 -0.1682 0.063 Uiso 1 1 calc R . .
H4C H -0.5178 0.2350 -0.2026 0.063 Uiso 1 1 calc R . .
C5 C -1.1017(18) 0.3676(14) -0.2066(14) 0.067(5) Uani 1 1 d . . .
H5A H -1.0355 0.4328 -0.1995 0.081 Uiso 1 1 calc R . .
H5B H -1.1935 0.3873 -0.1903 0.081 Uiso 1 1 calc R . .
H5C H -1.1197 0.3325 -0.2768 0.081 Uiso 1 1 calc R . .
C7 C -1.1526(17) 0.1547(13) -0.1297(15) 0.067(5) Uani 1 1 d . . .
H7A H -1.1696 0.1178 -0.1993 0.081 Uiso 1 1 calc R . .
H7B H -1.2436 0.1798 -0.1164 0.081 Uiso 1 1 calc R . .
H7C H -1.1164 0.1046 -0.0808 0.081 Uiso 1 1 calc R . .
C8 C -0.9885(19) 0.3381(12) 0.0157(12) 0.061(4) Uani 1 1 d . . .
H8C H -1.0808 0.3605 0.0290 0.073 Uiso 1 1 calc R . .
H8B H -0.9190 0.4016 0.0243 0.073 Uiso 1 1 calc R . .
H8A H -0.9503 0.2877 0.0638 0.073 Uiso 1 1 calc R . .
C9 C -0.7081(16) -0.2071(8) -0.3091(10) 0.040(3) Uani 1 1 d . . .
H9A H -0.6448 -0.2680 -0.3116 0.048 Uiso 1 1 calc R . .
C10 C -1.017(2) -0.1734(16) -0.4373(15) 0.081(6) Uani 1 1 d . . .
H10A H -1.0319 -0.1199 -0.3831 0.097 Uiso 1 1 calc R . .
H10B H -1.1100 -0.2116 -0.4727 0.097 Uiso 1 1 calc R . .
H10C H -0.9731 -0.1369 -0.4861 0.097 Uiso 1 1 calc R . .
C11 C -0.864(2) -0.3739(12) -0.4816(12) 0.068(5) Uani 1 1 d . . .
H11A H -0.8154 -0.3380 -0.5284 0.082 Uiso 1 1 calc R . .
H11B H -0.9578 -0.4091 -0.5194 0.082 Uiso 1 1 calc R . .
H11C H -0.8036 -0.4281 -0.4514 0.082 Uiso 1 1 calc R . .
C12 C -0.980(2) -0.3455(14) -0.2956(14) 0.075(5) Uani 1 1 d . . .
H12A H -0.9201 -0.4016 -0.2692 0.090 Uiso 1 1 calc R . .
H12B H -1.0751 -0.3790 -0.3336 0.090 Uiso 1 1 calc R . .
H12C H -0.9934 -0.2950 -0.2385 0.090 Uiso 1 1 calc R . .
C13 C -0.694(2) 0.0283(12) -0.3563(14) 0.073(5) Uani 1 1 d . . .
H13A H -0.7970 0.0192 -0.3895 0.087 Uiso 1 1 calc R . .
H13B H -0.6435 0.0810 -0.3889 0.087 Uiso 1 1 calc R . .
H13C H -0.6830 0.0539 -0.2839 0.087 Uiso 1 1 calc R . .
C14 C -0.642(2) -0.1458(14) -0.5087(13) 0.081(6) Uani 1 1 d . . .
H14A H -0.6006 -0.2150 -0.5190 0.097 Uiso 1 1 calc R . .
H14B H -0.5928 -0.0913 -0.5403 0.097 Uiso 1 1 calc R . .
H14C H -0.7454 -0.1539 -0.5399 0.097 Uiso 1 1 calc R . .
C15 C -0.4154(19) -0.0858(13) -0.3130(15) 0.068(5) Uani 1 1 d . . .
H15A H -0.3989 -0.0641 -0.2393 0.081 Uiso 1 1 calc R . .
H15B H -0.3692 -0.0303 -0.3450 0.081 Uiso 1 1 calc R . .
H15C H -0.3738 -0.1544 -0.3252 0.081 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'
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
_geom_angle_publ_flag
As1 As1 Bi1 89.35(7) 2_455 . ?
As1 As1 Bi2 89.45(7) 2_455 . ?
Bi1 As1 Bi2 90.98(5) . . ?
C1 Bi1 Cl1 93.5(4) . . ?
C1 Bi1 As1 102.7(3) . . ?
Cl1 Bi1 As1 87.82(8) . . ?
C1 Bi1 Cl2 89.3(4) . . ?
Cl1 Bi1 Cl2 171.13(11) . . ?
As1 Bi1 Cl2 83.34(8) . . ?
C9 Bi2 Cl2 95.2(3) . . ?
C9 Bi2 As1 104.2(3) . . ?
Cl2 Bi2 As1 86.95(8) . . ?
C9 Bi2 Cl1 88.5(3) . 2_455 ?
Cl2 Bi2 Cl1 172.30(11) . 2_455 ?
As1 Bi2 Cl1 85.58(8) . 2_455 ?
C8 Si1 C7 108.1(8) . . ?
C8 Si1 C1 109.4(7) . . ?
C7 Si1 C1 111.8(7) . . ?
C8 Si1 C5 108.6(8) . . ?
C7 Si1 C5 106.4(8) . . ?
C1 Si1 C5 112.5(7) . . ?
C13 Si2 C14 106.7(8) . . ?
C13 Si2 C9 111.5(7) . . ?
C14 Si2 C9 109.2(7) . . ?
C13 Si2 C15 110.4(8) . . ?
C14 Si2 C15 108.0(9) . . ?
C9 Si2 C15 110.9(7) . . ?
C4 Si3 C2 107.6(7) . . ?
C4 Si3 C1 116.3(6) . . ?
C2 Si3 C1 112.2(7) . . ?
C4 Si3 C3 105.8(7) . . ?
C2 Si3 C3 109.1(7) . . ?
C1 Si3 C3 105.5(7) . . ?
C12 Si4 C11 107.0(8) . . ?
C12 Si4 C10 108.6(10) . . ?
C11 Si4 C10 109.4(9) . . ?
C12 Si4 C9 110.9(7) . . ?
C11 Si4 C9 108.0(7) . . ?
C10 Si4 C9 112.8(7) . . ?
Bi1 Cl1 Bi2 107.94(11) . 2_455 ?
Bi2 Cl2 Bi1 88.08(11) . . ?
Si3 C1 Si1 118.4(7) . . ?
Si3 C1 Bi1 120.4(7) . . ?
Si1 C1 Bi1 104.0(6) . . ?
Si2 C9 Si4 118.9(7) . . ?
Si2 C9 Bi2 116.7(6) . . ?
Si4 C9 Bi2 111.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 As1 2.450(3) 2_455 ?
As1 Bi1 2.7261(16) . ?
As1 Bi2 2.7532(17) . ?
Bi1 C1 2.296(12) . ?
Bi1 Cl1 2.708(4) . ?
Bi1 Cl2 2.915(4) . ?
Bi2 C9 2.247(12) . ?
Bi2 Cl2 2.702(4) . ?
Bi2 Cl1 2.885(4) 2_455 ?
Si1 C8 1.838(16) . ?
Si1 C7 1.846(16) . ?
Si1 C1 1.870(13) . ?
Si1 C5 1.898(15) . ?
Si2 C13 1.845(17) . ?
Si2 C14 1.866(17) . ?
Si2 C9 1.870(13) . ?
Si2 C15 1.877(19) . ?
Si3 C4 1.852(14) . ?
Si3 C2 1.853(14) . ?
Si3 C1 1.866(13) . ?
Si3 C3 1.871(16) . ?
Si4 C12 1.819(17) . ?
Si4 C11 1.842(16) . ?
Si4 C10 1.885(18) . ?
Si4 C9 1.896(15) . ?
Cl1 Bi2 2.885(4) 2_455 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 As1 Bi1 C1 159.1(4) 2_455 . . . ?
Bi2 As1 Bi1 C1 -111.5(4) . . . . ?
As1 As1 Bi1 Cl1 66.05(10) 2_455 . . . ?
Bi2 As1 Bi1 Cl1 155.49(9) . . . . ?
As1 As1 Bi1 Cl2 -113.16(10) 2_455 . . . ?
Bi2 As1 Bi1 Cl2 -23.72(8) . . . . ?
As1 As1 Bi2 C9 -150.5(3) 2_455 . . . ?
Bi1 As1 Bi2 C9 120.2(3) . . . . ?
As1 As1 Bi2 Cl2 114.92(11) 2_455 . . . ?
Bi1 As1 Bi2 Cl2 25.58(9) . . . . ?
As1 As1 Bi2 Cl1 -63.19(10) 2_455 . . 2_455 ?
Bi1 As1 Bi2 Cl1 -152.53(8) . . . 2_455 ?
C1 Bi1 Cl1 Bi2 -126.1(3) . . . 2_455 ?
As1 Bi1 Cl1 Bi2 -23.55(11) . . . 2_455 ?
Cl2 Bi1 Cl1 Bi2 -18.5(8) . . . 2_455 ?
C9 Bi2 Cl2 Bi1 -127.9(3) . . . . ?
As1 Bi2 Cl2 Bi1 -23.82(8) . . . . ?
Cl1 Bi2 Cl2 Bi1 -9.6(9) 2_455 . . . ?
C1 Bi1 Cl2 Bi2 127.0(3) . . . . ?
Cl1 Bi1 Cl2 Bi2 19.1(8) . . . . ?
As1 Bi1 Cl2 Bi2 24.21(8) . . . . ?
C4 Si3 C1 Si1 163.6(8) . . . . ?
C2 Si3 C1 Si1 39.2(10) . . . . ?
C3 Si3 C1 Si1 -79.4(10) . . . . ?
C4 Si3 C1 Bi1 34.1(11) . . . . ?
C2 Si3 C1 Bi1 -90.4(8) . . . . ?
C3 Si3 C1 Bi1 151.0(8) . . . . ?
C8 Si1 C1 Si3 -76.2(10) . . . . ?
C7 Si1 C1 Si3 164.1(9) . . . . ?
C5 Si1 C1 Si3 44.5(11) . . . . ?
C8 Si1 C1 Bi1 60.5(8) . . . . ?
C7 Si1 C1 Bi1 -59.2(9) . . . . ?
C5 Si1 C1 Bi1 -178.8(7) . . . . ?
Cl1 Bi1 C1 Si3 33.9(7) . . . . ?
As1 Bi1 C1 Si3 -54.7(8) . . . . ?
Cl2 Bi1 C1 Si3 -137.7(7) . . . . ?
Cl1 Bi1 C1 Si1 -101.8(6) . . . . ?
As1 Bi1 C1 Si1 169.7(5) . . . . ?
Cl2 Bi1 C1 Si1 86.7(6) . . . . ?
C13 Si2 C9 Si4 77.2(9) . . . . ?
C14 Si2 C9 Si4 -40.5(11) . . . . ?
C15 Si2 C9 Si4 -159.4(8) . . . . ?
C13 Si2 C9 Bi2 -60.2(10) . . . . ?
C14 Si2 C9 Bi2 -177.9(9) . . . . ?
C15 Si2 C9 Bi2 63.2(9) . . . . ?
C12 Si4 C9 Si2 -165.8(8) . . . . ?
C11 Si4 C9 Si2 77.2(8) . . . . ?
C10 Si4 C9 Si2 -43.8(10) . . . . ?
C12 Si4 C9 Bi2 -26.2(9) . . . . ?
C11 Si4 C9 Bi2 -143.2(7) . . . . ?
C10 Si4 C9 Bi2 95.8(8) . . . . ?
Cl2 Bi2 C9 Si2 87.7(6) . . . . ?
As1 Bi2 C9 Si2 -0.4(7) . . . . ?
Cl1 Bi2 C9 Si2 -85.5(6) 2_455 . . . ?
Cl2 Bi2 C9 Si4 -52.8(5) . . . . ?
As1 Bi2 C9 Si4 -141.0(4) . . . . ?
Cl1 Bi2 C9 Si4 133.9(5) 2_455 . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.042 0.917 0.347 7 1 ' '
2 0.500 0.500 0.500 189 47 ' '
3 0.958 0.083 0.653 7 1 ' '
