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#$Date: 2022-09-25 22:10:12 +0300 (Sun, 25 Sep 2022) $
#$Revision: 278158 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/50/4505024.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_4505024
loop_
_publ_author_name
'Xu, Zhengtao'
'Li, Kunhao'
'Fettinger, James C.'
'Li, Jing'
'King, Michael M.'
_publ_section_title
;
 A Semiconductive Coordination Network Based on
 2,3,6,7,10,11-Hexakis(methylthio)triphenylene and BiCl3
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              423
_journal_paper_doi               10.1021/cg049817k
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C48 H48 Bi2 Cl6 S12'
_chemical_formula_weight         1640.24
_chemical_name_common
'2,3,6,7,10,11-Hexakis(methylthio)triphenylene bismuth trichloride'
_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                107.7630(10)
_cell_angle_beta                 98.7300(10)
_cell_angle_gamma                97.0200(10)
_cell_formula_units_Z            1
_cell_length_a                   7.7535(3)
_cell_length_b                   13.8362(5)
_cell_length_c                   14.0188(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1392.76(9)
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22425
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    7.082
_exptl_absorpt_correction_T_max  0.7505
_exptl_absorpt_correction_T_min  0.1166
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(fo²)+(0.0192p)²+1.4844p] where p=(fo²+2fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                5940
_reflns_number_total             6370
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            cg049817ksi20040608_040335.cif
_cod_data_source_block           1&#x00B7;BiCl3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_structure_factor_coef' value 'fsqd' changed to 'Fsqd'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_site_adp_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_atom_site_adp_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'c48 h48 bi2 cl6 s12'
_cod_database_code               4505024
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
bi Bi 0.745834(13) 0.918753(7) 0.988325(7) 0.02057(4) Uani 1 1 d
cl2 Cl 0.95354(10) 1.09282(5) 1.11433(6) 0.03120(16) Uani 1 1 d
cl3 Cl 0.48430(10) 0.92306(6) 1.08224(6) 0.03114(16) Uani 1 1 d
cl1 Cl 0.89972(10) 0.83465(6) 1.10027(6) 0.03100(15) Uani 1 1 d
s1 S 0.54824(9) 0.70166(5) 0.88285(5) 0.02306(14) Uani 1 1 d
s2 S 0.53132(9) 0.83821(5) 0.75275(5) 0.02340(14) Uani 1 1 d
s3 S 0.76483(10) 0.66296(6) 0.22860(5) 0.02785(15) Uani 1 1 d
s4 S 0.89133(11) 0.45986(6) 0.15238(6) 0.02937(16) Uani 1 1 d
s5 S 0.85605(12) 0.09364(6) 0.47369(6) 0.03482(18) Uani 1 1 d
s6 S 0.76007(11) 0.17108(6) 0.68288(6) 0.03267(17) Uani 1 1 d
c1 C 0.6536(3) 0.5600(2) 0.7257(2) 0.0205(5) Uani 1 1 d
h1 H 0.655(4) 0.516(3) 0.766(3) 0.032(9) Uiso 1 1 d
c1a C 0.6077(5) 0.6116(3) 0.9462(3) 0.0319(7) Uani 1 1 d
h1a1 H 0.526(6) 0.552(3) 0.915(3) 0.052(12) Uiso 1 1 d
h1a2 H 0.588(4) 0.640(3) 1.015(3) 0.032(9) Uiso 1 1 d
h1a3 H 0.726(8) 0.619(5) 0.962(5) 0.11(2) Uiso 1 1 d
c2 C 0.6100(3) 0.6559(2) 0.7631(2) 0.0198(5) Uani 1 1 d
c2a C 0.6025(5) 0.9159(3) 0.6793(3) 0.0356(7) Uani 1 1 d
h2a1 H 0.722(5) 0.923(3) 0.688(3) 0.036(10) Uiso 1 1 d
h2a2 H 0.567(5) 0.979(3) 0.706(3) 0.041(10) Uiso 1 1 d
h2a3 H 0.542(6) 0.885(3) 0.606(4) 0.060(13) Uiso 1 1 d
c3 C 0.6074(3) 0.7214(2) 0.7028(2) 0.0197(5) Uani 1 1 d
c3a C 0.7269(5) 0.7841(2) 0.3097(3) 0.0310(7) Uani 1 1 d
h3a1 H 0.619(5) 0.778(3) 0.339(3) 0.038(9) Uiso 1 1 d
h3a2 H 0.719(5) 0.823(3) 0.265(3) 0.046(11) Uiso 1 1 d
h3a3 H 0.830(5) 0.817(3) 0.370(3) 0.048(11) Uiso 1 1 d
c4 C 0.6531(4) 0.6884(2) 0.6084(2) 0.0198(5) Uani 1 1 d
h4 H 0.645(4) 0.732(2) 0.570(2) 0.025(8) Uiso 1 1 d
c4a C 0.9226(5) 0.3284(3) 0.1256(3) 0.0322(7) Uani 1 1 d
h4a1 H 1.024(4) 0.326(2) 0.175(3) 0.025(8) Uiso 1 1 d
h4a2 H 0.942(5) 0.308(3) 0.060(3) 0.041(10) Uiso 1 1 d
h4a3 H 0.820(5) 0.288(3) 0.128(3) 0.039(10) Uiso 1 1 d
c5 C 0.7401(4) 0.6185(2) 0.4061(2) 0.0213(5) Uani 1 1 d
h5 H 0.707(4) 0.683(3) 0.433(2) 0.026(8) Uiso 1 1 d
c5a C 0.9081(5) 0.0781(3) 0.3505(3) 0.0397(8) Uani 1 1 d
h5a1 H 0.804(7) 0.075(4) 0.301(4) 0.074(15) Uiso 1 1 d
h5a2 H 0.952(5) 0.015(3) 0.329(3) 0.052(11) Uiso 1 1 d
h5a3 H 1.008(5) 0.134(3) 0.355(3) 0.042(10) Uiso 1 1 d
c6 C 0.7795(4) 0.5877(2) 0.3102(2) 0.0212(5) Uani 1 1 d
c6a C 0.7474(5) 0.2551(3) 0.8070(3) 0.0343(7) Uani 1 1 d
h6a1 H 0.857(5) 0.308(3) 0.833(3) 0.036(9) Uiso 1 1 d
h6a2 H 0.752(5) 0.214(3) 0.851(3) 0.040(10) Uiso 1 1 d
h6a3 H 0.630(5) 0.281(3) 0.806(3) 0.037(10) Uiso 1 1 d
c7 C 0.8312(4) 0.4903(2) 0.2732(2) 0.0213(5) Uani 1 1 d
c8 C 0.8329(4) 0.4269(2) 0.3325(2) 0.0212(5) Uani 1 1 d
h8 H 0.864(4) 0.366(2) 0.310(2) 0.012(7) Uiso 1 1 d
c9 C 0.8199(4) 0.2864(2) 0.4562(2) 0.0217(5) Uani 1 1 d
h9 H 0.851(4) 0.261(2) 0.389(3) 0.024(8) Uiso 1 1 d
c10 C 0.8125(4) 0.2208(2) 0.5132(2) 0.0229(5) Uani 1 1 d
c11 C 0.7675(4) 0.2556(2) 0.6104(2) 0.0235(6) Uani 1 1 d
c12 C 0.7324(4) 0.3540(2) 0.6456(2) 0.0226(5) Uani 1 1 d
h12 H 0.706(4) 0.373(3) 0.707(3) 0.025(8) Uiso 1 1 d
c13 C 0.7388(3) 0.4215(2) 0.5885(2) 0.0194(5) Uani 1 1 d
c14 C 0.6987(3) 0.5247(2) 0.6286(2) 0.0188(5) Uani 1 1 d
c15 C 0.6996(3) 0.5907(2) 0.5694(2) 0.0183(5) Uani 1 1 d
c16 C 0.7441(3) 0.5551(2) 0.4679(2) 0.0182(5) Uani 1 1 d
c17 C 0.7882(3) 0.4566(2) 0.4300(2) 0.0188(5) Uani 1 1 d
c18 C 0.7839(3) 0.3876(2) 0.4914(2) 0.0189(5) Uani 1 1 d
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'
s s 0.1246 0.1234 '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'
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
cl1 bi cl3 90.33(2) . .
cl1 bi cl2 85.31(3) . .
cl3 bi cl2 98.28(2) . .
cl1 bi cl2 87.34(2) . 2_777
cl3 bi cl2 177.55(2) . 2_777
cl2 bi cl2 82.29(2) . 2_777
cl1 bi s1 81.40(2) . .
cl3 bi s1 80.10(2) . .
cl2 bi s1 166.59(2) . .
cl2 bi s1 98.790(19) 2_777 .
bi cl2 bi 97.71(2) . 2_777
c2 s1 c1a 104.28(14) . .
c2 s1 bi 107.57(9) . .
c1a s1 bi 114.22(12) . .
c3 s2 c2a 104.37(15) . .
c6 s3 c3a 103.31(14) . .
c7 s4 c4a 103.32(15) . .
c10 s5 c5a 103.27(15) . .
c11 s6 c6a 102.68(14) . .
c2 c1 c14 121.8(2) . .
c2 c1 h1 120(2) . .
c14 c1 h1 118(2) . .
s1 c1a h1a1 107(3) . .
s1 c1a h1a2 106(2) . .
h1a1 c1a h1a2 107(3) . .
s1 c1a h1a3 109(4) . .
h1a1 c1a h1a3 129(5) . .
h1a2 c1a h1a3 98(4) . .
c1 c2 c3 119.7(2) . .
c1 c2 s1 123.2(2) . .
c3 c2 s1 117.0(2) . .
s2 c2a h2a1 108(2) . .
s2 c2a h2a2 106(2) . .
h2a1 c2a h2a2 112(3) . .
s2 c2a h2a3 111(3) . .
h2a1 c2a h2a3 112(3) . .
h2a2 c2a h2a3 108(3) . .
c4 c3 c2 119.0(2) . .
c4 c3 s2 124.6(2) . .
c2 c3 s2 116.3(2) . .
s3 c3a h3a1 114(2) . .
s3 c3a h3a2 102(2) . .
h3a1 c3a h3a2 112(3) . .
s3 c3a h3a3 111(2) . .
h3a1 c3a h3a3 106(3) . .
h3a2 c3a h3a3 112(3) . .
c3 c4 c15 122.0(2) . .
c3 c4 h4 117(2) . .
c15 c4 h4 121(2) . .
s4 c4a h4a1 109.0(19) . .
s4 c4a h4a2 105(2) . .
h4a1 c4a h4a2 112(3) . .
s4 c4a h4a3 109(2) . .
h4a1 c4a h4a3 111(3) . .
h4a2 c4a h4a3 110(3) . .
c6 c5 c16 122.1(3) . .
c6 c5 h5 121(2) . .
c16 c5 h5 117(2) . .
s5 c5a h5a1 111(3) . .
s5 c5a h5a2 108(2) . .
h5a1 c5a h5a2 108(4) . .
s5 c5a h5a3 110(2) . .
h5a1 c5a h5a3 113(4) . .
h5a2 c5a h5a3 106(3) . .
c5 c6 c7 119.1(2) . .
c5 c6 s3 123.0(2) . .
c7 c6 s3 117.8(2) . .
s6 c6a h6a1 109(2) . .
s6 c6a h6a2 106(2) . .
h6a1 c6a h6a2 106(3) . .
s6 c6a h6a3 112(2) . .
h6a1 c6a h6a3 116(3) . .
h6a2 c6a h6a3 107(3) . .
c8 c7 c6 119.2(2) . .
c8 c7 s4 124.6(2) . .
c6 c7 s4 116.2(2) . .
c7 c8 c17 122.1(3) . .
c7 c8 h8 119.4(18) . .
c17 c8 h8 118.5(19) . .
c10 c9 c18 122.5(3) . .
c10 c9 h9 118.0(19) . .
c18 c9 h9 119.5(19) . .
c9 c10 c11 119.1(2) . .
c9 c10 s5 124.7(2) . .
c11 c10 s5 116.2(2) . .
c12 c11 c10 119.0(2) . .
c12 c11 s6 122.4(2) . .
c10 c11 s6 118.6(2) . .
c11 c12 c13 122.5(3) . .
c11 c12 h12 116(2) . .
c13 c12 h12 121(2) . .
c12 c13 c18 118.9(2) . .
c12 c13 c14 120.5(2) . .
c18 c13 c14 120.5(2) . .
c15 c14 c1 118.5(2) . .
c15 c14 c13 120.2(2) . .
c1 c14 c13 121.3(2) . .
c4 c15 c14 118.9(2) . .
c4 c15 c16 121.7(2) . .
c14 c15 c16 119.3(2) . .
c5 c16 c17 119.0(2) . .
c5 c16 c15 120.3(2) . .
c17 c16 c15 120.7(2) . .
c16 c17 c8 118.3(2) . .
c16 c17 c18 119.7(2) . .
c8 c17 c18 122.0(2) . .
c13 c18 c9 117.9(2) . .
c13 c18 c17 119.5(2) . .
c9 c18 c17 122.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
bi cl1 2.4750(7) .
bi cl3 2.5770(7) .
bi cl2 2.6659(7) .
bi cl2 2.9152(7) 2_777
bi s1 3.0056(7) .
cl2 bi 2.9152(7) 2_777
s1 c2 1.766(3) .
s1 c1a 1.801(3) .
s2 c3 1.765(3) .
s2 c2a 1.795(3) .
s3 c6 1.767(3) .
s3 c3a 1.802(3) .
s4 c7 1.765(3) .
s4 c4a 1.797(3) .
s5 c10 1.767(3) .
s5 c5a 1.788(4) .
s6 c11 1.769(3) .
s6 c6a 1.798(4) .
c1 c2 1.374(4) .
c1 c14 1.413(4) .
c1 h1 0.94(3) .
c1a h1a1 0.92(5) .
c1a h1a2 0.97(4) .
c1a h1a3 0.90(6) .
c2 c3 1.415(4) .
c2a h2a1 0.91(4) .
c2a h2a2 0.93(4) .
c2a h2a3 0.99(5) .
c3 c4 1.378(4) .
c3a h3a1 0.99(4) .
c3a h3a2 0.94(4) .
c3a h3a3 1.02(4) .
c4 c15 1.408(4) .
c4 h4 0.93(3) .
c4a h4a1 0.98(3) .
c4a h4a2 0.91(4) .
c4a h4a3 0.93(4) .
c5 c6 1.375(4) .
c5 c16 1.408(4) .
c5 h5 0.94(3) .
c5a h5a1 0.97(5) .
c5a h5a2 0.96(4) .
c5a h5a3 1.01(4) .
c6 c7 1.420(4) .
c6a h6a1 0.99(4) .
c6a h6a2 0.97(4) .
c6a h6a3 1.02(4) .
c7 c8 1.381(4) .
c8 c17 1.412(4) .
c8 h8 0.88(3) .
c9 c10 1.381(4) .
c9 c18 1.413(4) .
c9 h9 0.97(3) .
c10 c11 1.413(4) .
c11 c12 1.376(4) .
c12 c13 1.404(4) .
c12 h12 0.88(3) .
c13 c18 1.410(4) .
c13 c14 1.458(4) .
c14 c15 1.410(3) .
c15 c16 1.465(4) .
c16 c17 1.409(4) .
c17 c18 1.469(4) .
