#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013213.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_7013213
loop_
_publ_author_name
'Anderson, Kirsty M.'
'Baylies, Christian J.'
'Monowar Jahan, A. H. M.'
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Starbuck, Jonathan'
_publ_section_title
;
 Coordination complexes of the bismuth(iii) thiolates Bi(SC6F5)3 and
 Bi(SC6Cl5)3 with pyridine ligands
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3270
_journal_paper_doi               10.1039/b305711a
_journal_year                    2003
_chemical_formula_moiety         'C18 Bi Cl15 S3, 3(C5 H5 N)'
_chemical_formula_sum            'C33 H15 Bi Cl15 N3 S3'
_chemical_formula_weight         1290.39
_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                 110.423(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.820(3)
_cell_length_b                   14.940(3)
_cell_length_c                   17.057(3)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.78
_cell_measurement_theta_min      2.41
_cell_volume                     4255.7(14)
_computing_cell_refinement       'Brucker SMART'
_computing_data_collection       'Brucker SMART'
_computing_data_reduction        'Brucker SHELXTL'
_computing_molecular_graphics    'Brucker SHELXTL'
_computing_publication_material  'Brucker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scan'
_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  0.1845
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35722
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.265
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.777
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0303P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                4028
_reflns_number_total             7495
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b305711a.txt
_cod_data_source_block           5
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4255.8(15)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7013213
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6350(6) 1.0426(7) 0.0489(7) 0.030(3) Uani 1 1 d . . .
C2 C 0.6594(6) 1.0777(7) 0.1289(6) 0.028(3) Uani 1 1 d . . .
C3 C 0.7047(6) 1.1583(8) 0.1480(6) 0.026(3) Uani 1 1 d . . .
C4 C 0.7260(6) 1.2012(7) 0.0886(7) 0.027(3) Uani 1 1 d . . .
C5 C 0.6991(6) 1.1659(8) 0.0071(7) 0.034(3) Uani 1 1 d . . .
C6 C 0.6537(6) 1.0904(7) -0.0119(6) 0.023(3) Uani 1 1 d . . .
C7 C 0.6147(6) 0.6411(7) 0.0518(6) 0.027(3) Uani 1 1 d . . .
C8 C 0.5331(6) 0.6501(7) 0.0339(6) 0.027(3) Uani 1 1 d . . .
C9 C 0.4884(6) 0.5930(7) 0.0642(6) 0.026(3) Uani 1 1 d . . .
C10 C 0.5270(5) 0.5231(7) 0.1168(6) 0.021(3) Uani 1 1 d . . .
C11 C 0.6071(6) 0.5092(7) 0.1357(6) 0.028(3) Uani 1 1 d . . .
C12 C 0.6517(6) 0.5682(7) 0.1051(6) 0.024(3) Uani 1 1 d . . .
C13 C 0.8772(5) 0.9136(7) 0.0365(7) 0.025(3) Uani 1 1 d . . .
C14 C 0.9251(7) 0.8716(7) -0.0037(7) 0.034(3) Uani 1 1 d . . .
C15 C 1.0092(6) 0.8783(7) 0.0290(7) 0.030(3) Uani 1 1 d . . .
C16 C 1.0457(6) 0.9241(8) 0.1016(7) 0.034(3) Uani 1 1 d . . .
C17 C 1.0015(6) 0.9665(7) 0.1429(7) 0.029(3) Uani 1 1 d . . .
C18 C 0.9185(6) 0.9617(7) 0.1104(7) 0.030(3) Uani 1 1 d . . .
C19 C 0.8860(7) 0.7056(8) 0.1080(8) 0.047(4) Uani 1 1 d . . .
H19A H 0.8459 0.6850 0.0583 0.057 Uiso 1 1 calc R . .
C20 C 0.9652(8) 0.6849(9) 0.1212(9) 0.054(4) Uani 1 1 d . . .
H20A H 0.9793 0.6510 0.0813 0.065 Uiso 1 1 calc R . .
C21 C 1.0225(9) 0.7141(11) 0.1928(11) 0.068(5) Uani 1 1 d . . .
H21A H 1.0773 0.7016 0.2025 0.082 Uiso 1 1 calc R . .
C22 C 1.0021(7) 0.7604(10) 0.2496(10) 0.064(5) Uani 1 1 d . . .
H22A H 1.0417 0.7787 0.3007 0.077 Uiso 1 1 calc R . .
C23 C 0.9205(7) 0.7814(8) 0.2318(7) 0.046(3) Uani 1 1 d . . .
H23A H 0.9060 0.8165 0.2707 0.055 Uiso 1 1 calc R . .
C24 C 0.5547(7) 0.7976(8) 0.1902(7) 0.036(3) Uani 1 1 d . . .
H24A H 0.5298 0.8454 0.1537 0.043 Uiso 1 1 calc R . .
C25 C 0.5118(7) 0.7552(8) 0.2333(8) 0.042(3) Uani 1 1 d . . .
H25A H 0.4580 0.7712 0.2254 0.050 Uiso 1 1 calc R . .
C26 C 0.5506(9) 0.6891(8) 0.2879(7) 0.050(4) Uani 1 1 d . . .
H26A H 0.5230 0.6585 0.3185 0.060 Uiso 1 1 calc R . .
C27 C 0.6274(9) 0.6658(8) 0.2995(7) 0.052(4) Uani 1 1 d . . .
H27A H 0.6539 0.6199 0.3377 0.062 Uiso 1 1 calc R . .
C28 C 0.6655(6) 0.7116(8) 0.2536(7) 0.037(3) Uani 1 1 d . . .
H28A H 0.7199 0.6978 0.2625 0.044 Uiso 1 1 calc R . .
C29 C 0.7802(10) 0.9120(10) 0.3717(10) 0.076(5) Uani 1 1 d . . .
H29A H 0.7433 0.8646 0.3499 0.091 Uiso 1 1 calc R . .
C30 C 0.7655(7) 0.9667(10) 0.4274(8) 0.052(4) Uani 1 1 d . . .
H30A H 0.7205 0.9580 0.4442 0.062 Uiso 1 1 calc R . .
C31 C 0.8159(12) 1.0324(11) 0.4575(11) 0.096(6) Uani 1 1 d . . .
H31A H 0.8059 1.0748 0.4942 0.115 Uiso 1 1 calc R . .
C32 C 0.8823(13) 1.0403(14) 0.4365(13) 0.138(9) Uani 1 1 d . . .
H32A H 0.9215 1.0845 0.4621 0.165 Uiso 1 1 calc R . .
C33 C 0.8915(14) 0.9840(17) 0.3785(13) 0.135(9) Uani 1 1 d . . .
H33A H 0.9361 0.9916 0.3608 0.161 Uiso 1 1 calc R . .
Bi1 Bi 0.71767(2) 0.84509(3) 0.11005(3) 0.02837(13) Uani 1 1 d . . .
Cl2 Cl 0.6328(2) 1.0266(2) 0.20631(19) 0.0503(9) Uani 1 1 d . . .
Cl3 Cl 0.7350(2) 1.1993(2) 0.24947(18) 0.0552(10) Uani 1 1 d . . .
Cl4 Cl 0.78625(17) 1.2938(2) 0.1143(2) 0.0482(9) Uani 1 1 d . . .
Cl5 Cl 0.72554(18) 1.2213(2) -0.06899(19) 0.0451(8) Uani 1 1 d . . .
Cl6 Cl 0.61766(18) 1.0543(2) -0.11459(17) 0.0421(8) Uani 1 1 d . . .
Cl8 Cl 0.48395(16) 0.73863(19) -0.02926(18) 0.0398(8) Uani 1 1 d . . .
Cl9 Cl 0.38843(16) 0.61120(19) 0.04368(19) 0.0397(8) Uani 1 1 d . . .
Cl10 Cl 0.47335(17) 0.45325(19) 0.15846(18) 0.0392(8) Uani 1 1 d . . .
Cl11 Cl 0.65461(17) 0.42137(19) 0.19925(18) 0.0420(8) Uani 1 1 d . . .
Cl12 Cl 0.75349(16) 0.55186(19) 0.1348(2) 0.0426(8) Uani 1 1 d . . .
Cl14 Cl 0.87975(18) 0.8114(2) -0.0926(2) 0.0573(10) Uani 1 1 d . . .
Cl15 Cl 1.06429(17) 0.8240(2) -0.02130(19) 0.0475(9) Uani 1 1 d . . .
Cl16 Cl 1.14915(16) 0.9287(2) 0.1430(2) 0.0462(9) Uani 1 1 d . . .
Cl17 Cl 1.04764(17) 1.0211(2) 0.2356(2) 0.0568(10) Uani 1 1 d . . .
Cl18 Cl 0.86357(16) 1.0165(2) 0.16174(19) 0.0436(8) Uani 1 1 d . . .
N2 N 0.8637(5) 0.7538(6) 0.1629(6) 0.030(2) Uani 1 1 d . . .
N3 N 0.6292(5) 0.7746(6) 0.1972(5) 0.035(2) Uani 1 1 d . . .
N1 N 0.8391(12) 0.9174(12) 0.3450(9) 0.105(5) Uani 1 1 d . . .
S2 S 0.58768(16) 0.93622(19) 0.02569(19) 0.0345(8) Uani 1 1 d . . .
S1 S 0.66958(16) 0.71129(19) 0.00956(18) 0.0319(7) Uani 1 1 d . . .
S3 S 0.77237(15) 0.9063(2) -0.00620(18) 0.0337(8) 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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C2 C1 C6 117.8(10) . . ?
C2 C1 S2 121.4(9) . . ?
C6 C1 S2 120.7(9) . . ?
C1 C2 C3 120.4(10) . . ?
C1 C2 Cl2 120.7(9) . . ?
C3 C2 Cl2 118.9(8) . . ?
C4 C3 C2 120.8(9) . . ?
C4 C3 Cl3 120.4(9) . . ?
C2 C3 Cl3 118.8(9) . . ?
C3 C4 C5 118.1(10) . . ?
C3 C4 Cl4 120.2(9) . . ?
C5 C4 Cl4 121.7(9) . . ?
C6 C5 C4 121.1(10) . . ?
C6 C5 Cl5 120.7(9) . . ?
C4 C5 Cl5 118.2(9) . . ?
C5 C6 C1 121.7(10) . . ?
C5 C6 Cl6 118.7(8) . . ?
C1 C6 Cl6 119.6(9) . . ?
C8 C7 C12 115.5(10) . . ?
C8 C7 S1 123.1(9) . . ?
C12 C7 S1 121.3(8) . . ?
C7 C8 C9 123.7(10) . . ?
C7 C8 Cl8 118.3(9) . . ?
C9 C8 Cl8 118.0(7) . . ?
C8 C9 C10 119.0(9) . . ?
C8 C9 Cl9 121.2(8) . . ?
C10 C9 Cl9 119.7(8) . . ?
C11 C10 C9 120.4(10) . . ?
C11 C10 Cl10 119.6(8) . . ?
C9 C10 Cl10 119.9(8) . . ?
C10 C11 C12 119.9(9) . . ?
C10 C11 Cl11 120.5(9) . . ?
C12 C11 Cl11 119.6(8) . . ?
C11 C12 C7 121.5(9) . . ?
C11 C12 Cl12 118.5(8) . . ?
C7 C12 Cl12 120.1(8) . . ?
C18 C13 C14 116.3(9) . . ?
C18 C13 S3 123.2(8) . . ?
C14 C13 S3 120.4(8) . . ?
C15 C14 C13 121.0(10) . . ?
C15 C14 Cl14 119.9(9) . . ?
C13 C14 Cl14 119.1(8) . . ?
C16 C15 C14 119.9(10) . . ?
C16 C15 Cl15 121.1(9) . . ?
C14 C15 Cl15 118.9(9) . . ?
C15 C16 C17 121.2(9) . . ?
C15 C16 Cl16 119.5(9) . . ?
C17 C16 Cl16 119.3(9) . . ?
C16 C17 C18 119.4(10) . . ?
C16 C17 Cl17 121.0(8) . . ?
C18 C17 Cl17 119.6(9) . . ?
C17 C18 C13 122.2(10) . . ?
C17 C18 Cl18 119.0(9) . . ?
C13 C18 Cl18 118.8(8) . . ?
N2 C19 C20 122.5(12) . . ?
C21 C20 C19 118.5(14) . . ?
C22 C21 C20 120.5(13) . . ?
C21 C22 C23 118.5(14) . . ?
N2 C23 C22 122.2(13) . . ?
N3 C24 C25 123.4(11) . . ?
C26 C25 C24 116.7(12) . . ?
C27 C26 C25 121.9(12) . . ?
C26 C27 C28 117.4(12) . . ?
N3 C28 C27 123.0(11) . . ?
N1 C29 C30 126.6(17) . . ?
C31 C30 C29 117.1(15) . . ?
C30 C31 C32 120.4(17) . . ?
C33 C32 C31 118.6(18) . . ?
N1 C33 C32 122(2) . . ?
S1 Bi1 S2 90.73(9) . . ?
S1 Bi1 S3 83.94(9) . . ?
S2 Bi1 S3 84.05(9) . . ?
S1 Bi1 N3 86.67(19) . . ?
S2 Bi1 N3 86.1(2) . . ?
S3 Bi1 N3 166.28(19) . . ?
S1 Bi1 N2 83.8(2) . . ?
S2 Bi1 N2 165.8(2) . . ?
S3 Bi1 N2 82.30(19) . . ?
N3 Bi1 N2 106.6(3) . . ?
C23 N2 C19 117.7(10) . . ?
C23 N2 Bi1 118.2(8) . . ?
C19 N2 Bi1 120.3(7) . . ?
C24 N3 C28 117.5(10) . . ?
C24 N3 Bi1 126.7(8) . . ?
C28 N3 Bi1 115.9(8) . . ?
C29 N1 C33 115.2(17) . . ?
C1 S2 Bi1 94.7(3) . . ?
C7 S1 Bi1 107.1(4) . . ?
C13 S3 Bi1 109.0(4) . . ?
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
C1 C2 1.382(14) . ?
C1 C6 1.392(14) . ?
C1 S2 1.778(11) . ?
C2 C3 1.422(14) . ?
C2 Cl2 1.728(11) . ?
C3 C4 1.362(14) . ?
C3 Cl3 1.735(10) . ?
C4 C5 1.405(14) . ?
C4 Cl4 1.710(11) . ?
C5 C6 1.360(14) . ?
C5 Cl5 1.737(11) . ?
C6 Cl6 1.729(10) . ?
C7 C8 1.384(13) . ?
C7 C12 1.425(13) . ?
C7 S1 1.751(11) . ?
C8 C9 1.385(14) . ?
C8 Cl8 1.737(11) . ?
C9 C10 1.391(13) . ?
C9 Cl9 1.713(10) . ?
C10 C11 1.366(13) . ?
C10 Cl10 1.726(10) . ?
C11 C12 1.403(14) . ?
C11 Cl11 1.725(10) . ?
C12 Cl12 1.723(10) . ?
C13 C18 1.414(14) . ?
C13 C14 1.414(14) . ?
C13 S3 1.756(9) . ?
C14 C15 1.408(14) . ?
C14 Cl14 1.705(11) . ?
C15 C16 1.364(14) . ?
C15 Cl15 1.716(10) . ?
C16 C17 1.380(14) . ?
C16 Cl16 1.731(10) . ?
C17 C18 1.389(13) . ?
C17 Cl17 1.713(11) . ?
C18 Cl18 1.730(11) . ?
C19 N2 1.347(14) . ?
C19 C20 1.384(16) . ?
C20 C21 1.361(18) . ?
C21 C22 1.340(19) . ?
C22 C23 1.414(16) . ?
C23 N2 1.321(13) . ?
C24 N3 1.336(13) . ?
C24 C25 1.386(15) . ?
C25 C26 1.368(15) . ?
C26 C27 1.358(17) . ?
C27 C28 1.383(16) . ?
C28 N3 1.340(13) . ?
C29 N1 1.285(19) . ?
C29 C30 1.347(18) . ?
C30 C31 1.308(18) . ?
C31 C32 1.35(2) . ?
C32 C33 1.35(2) . ?
C33 N1 1.35(2) . ?
Bi1 S1 2.577(3) . ?
Bi1 S2 2.639(3) . ?
Bi1 S3 2.659(3) . ?
Bi1 N3 2.728(9) . ?
Bi1 N2 2.795(8) . ?
