#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013212.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_7013212
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 F15 S3, 3(C5 H5 N)'
_chemical_formula_sum            'C33 H15 Bi F15 N3 S3'
_chemical_formula_weight         1043.64
_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                 97.476(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0822(6)
_cell_length_b                   20.558(2)
_cell_length_c                   17.130(2)
_cell_measurement_reflns_used    389
_cell_measurement_temperature    173(2)
_cell_volume                     3520.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens CCD area detector'
_diffrn_measurement_method       'ω scans with narrow frames'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22387
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.297
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0236P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                6176
_reflns_number_total             8045
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b305711a.txt
_cod_data_source_block           4b
_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        3520.3(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7013212
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
Bi1 Bi 1.208866(12) -0.180806(6) 0.864637(8) 0.02429(4) Uani 1 1 d . . .
S1 S 1.23579(9) -0.29572(4) 0.92690(6) 0.0347(2) Uani 1 1 d . . .
C11 C 1.4075(3) -0.31550(16) 0.9391(2) 0.0288(7) Uani 1 1 d . . .
C12 C 1.4568(3) -0.35964(16) 0.8880(2) 0.0311(8) Uani 1 1 d . . .
F12 F 1.3776(2) -0.38438(10) 0.82617(13) 0.0471(6) Uani 1 1 d . . .
C13 C 1.5879(4) -0.38120(17) 0.9005(2) 0.0367(9) Uani 1 1 d . . .
F13 F 1.6324(2) -0.42447(11) 0.85102(14) 0.0528(6) Uani 1 1 d . . .
C14 C 1.6727(3) -0.35819(18) 0.9628(2) 0.0366(9) Uani 1 1 d . . .
F14 F 1.8012(2) -0.37779(12) 0.97369(16) 0.0594(7) Uani 1 1 d . . .
C15 C 1.6273(3) -0.31414(18) 1.0136(2) 0.0369(9) Uani 1 1 d . . .
F15 F 1.7109(2) -0.29189(11) 1.07525(15) 0.0558(7) Uani 1 1 d . . .
C16 C 1.4969(4) -0.29360(16) 1.0014(2) 0.0304(8) Uani 1 1 d . . .
F16 F 1.4551(2) -0.25313(9) 1.05444(12) 0.0402(5) Uani 1 1 d . . .
S2 S 1.32669(10) -0.22790(4) 0.74751(6) 0.0358(2) Uani 1 1 d . . .
C21 C 1.3146(3) -0.16247(15) 0.6806(2) 0.0281(8) Uani 1 1 d . . .
C22 C 1.1966(3) -0.14865(17) 0.6317(2) 0.0316(8) Uani 1 1 d . . .
F22 F 1.0859(2) -0.18346(10) 0.63766(14) 0.0472(6) Uani 1 1 d . . .
C23 C 1.1882(3) -0.10068(17) 0.5753(2) 0.0340(8) Uani 1 1 d . . .
F23 F 1.0725(2) -0.08872(11) 0.52951(14) 0.0507(6) Uani 1 1 d . . .
C24 C 1.3003(4) -0.06426(17) 0.5659(2) 0.0355(9) Uani 1 1 d . . .
F24 F 1.2930(2) -0.01799(10) 0.51039(13) 0.0518(6) Uani 1 1 d . . .
C25 C 1.4176(3) -0.07648(17) 0.6135(2) 0.0334(8) Uani 1 1 d . . .
F25 F 1.5270(2) -0.04153(11) 0.60320(14) 0.0509(6) Uani 1 1 d . . .
C26 C 1.4244(3) -0.12440(17) 0.6693(2) 0.0311(8) Uani 1 1 d . . .
F26 F 1.54306(19) -0.13522(10) 0.71261(14) 0.0433(5) Uani 1 1 d . . .
S3 S 1.45354(8) -0.13676(4) 0.90815(5) 0.02905(19) Uani 1 1 d . . .
C31 C 1.4472(3) -0.09403(15) 0.99613(19) 0.0248(7) Uani 1 1 d . . .
C32 C 1.5416(3) -0.10484(16) 1.0617(2) 0.0316(8) Uani 1 1 d . . .
F32 F 1.6407(2) -0.14808(10) 1.05787(14) 0.0450(6) Uani 1 1 d . . .
C33 C 1.5408(4) -0.07100(17) 1.1313(2) 0.0390(9) Uani 1 1 d . . .
F33 F 1.6355(3) -0.08286(11) 1.19211(14) 0.0597(7) Uani 1 1 d . . .
C34 C 1.4437(4) -0.02531(17) 1.1382(2) 0.0381(9) Uani 1 1 d . . .
F34 F 1.4411(3) 0.00660(11) 1.20603(13) 0.0562(6) Uani 1 1 d . . .
C35 C 1.3515(4) -0.01169(16) 1.0740(2) 0.0335(8) Uani 1 1 d . . .
F35 F 1.2580(2) 0.03462(10) 1.07918(14) 0.0463(6) Uani 1 1 d . . .
C36 C 1.3545(3) -0.04533(16) 1.0051(2) 0.0272(7) Uani 1 1 d . . .
F36 F 1.26301(18) -0.02992(9) 0.94274(12) 0.0346(5) Uani 1 1 d . . .
N101 N 0.9628(3) -0.23965(15) 0.8345(2) 0.0390(8) Uani 1 1 d . . .
C101 C 0.8524(4) -0.22330(19) 0.8659(3) 0.0449(10) Uani 1 1 d . . .
H10A H 0.8617 -0.2006 0.9146 0.054 Uiso 1 1 calc R . .
C102 C 0.7263(4) -0.23823(18) 0.8300(3) 0.0452(11) Uani 1 1 d . . .
H10B H 0.6499 -0.2259 0.8536 0.054 Uiso 1 1 calc R . .
C103 C 0.7115(4) -0.27088(19) 0.7602(3) 0.0482(11) Uani 1 1 d . . .
H10C H 0.6250 -0.2811 0.7341 0.058 Uiso 1 1 calc R . .
C104 C 0.8232(4) -0.2886(2) 0.7284(3) 0.0473(10) Uani 1 1 d . . .
H10D H 0.8162 -0.3125 0.6806 0.057 Uiso 1 1 calc R . .
C105 C 0.9463(4) -0.27132(18) 0.7670(3) 0.0422(10) Uani 1 1 d . . .
H10E H 1.0236 -0.2828 0.7437 0.051 Uiso 1 1 calc R . .
N201 N 1.1221(3) -0.14955(14) 1.00313(19) 0.0352(7) Uani 1 1 d . . .
C201 C 1.1832(4) -0.16624(15) 1.0744(2) 0.0338(9) Uani 1 1 d . . .
H20A H 1.2479 -0.2001 1.0779 0.041 Uiso 1 1 calc R . .
C202 C 1.1570(4) -0.13691(17) 1.1424(2) 0.0383(9) Uani 1 1 d . . .
H20B H 1.2049 -0.1490 1.1917 0.046 Uiso 1 1 calc R . .
C203 C 1.0604(4) -0.08988(19) 1.1379(3) 0.0511(11) Uani 1 1 d . . .
H20C H 1.0397 -0.0690 1.1843 0.061 Uiso 1 1 calc R . .
C204 C 0.9933(4) -0.07300(19) 1.0655(3) 0.0503(11) Uani 1 1 d . . .
H20D H 0.9247 -0.0410 1.0611 0.060 Uiso 1 1 calc R . .
C205 C 1.0279(4) -0.10359(18) 1.0000(3) 0.0403(9) Uani 1 1 d . . .
H20E H 0.9828 -0.0915 0.9499 0.048 Uiso 1 1 calc R . .
N301 N 1.0538(4) -0.07137(16) 0.7730(2) 0.0499(9) Uani 1 1 d . . .
C301 C 0.9245(5) -0.0743(2) 0.7441(3) 0.0623(13) Uani 1 1 d . . .
H30B H 0.8713 -0.1074 0.7631 0.075 Uiso 1 1 calc R . .
C302 C 0.8641(5) -0.0322(2) 0.6883(3) 0.0666(14) Uani 1 1 d . . .
H30C H 0.7718 -0.0362 0.6691 0.080 Uiso 1 1 calc R . .
C303 C 0.9400(5) 0.0157(2) 0.6610(3) 0.0582(12) Uani 1 1 d . . .
H30D H 0.9012 0.0456 0.6223 0.070 Uiso 1 1 calc R . .
C304 C 1.0724(4) 0.0201(2) 0.6902(3) 0.0513(11) Uani 1 1 d . . .
H30E H 1.1273 0.0531 0.6726 0.062 Uiso 1 1 calc R . .
C305 C 1.1238(4) -0.02441(19) 0.7456(3) 0.0462(11) Uani 1 1 d . . .
H30F H 1.2160 -0.0212 0.7655 0.055 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'
F F 0.0171 0.0103 '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'
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
S1 Bi1 S3 98.76(3) . . ?
S1 Bi1 S2 86.86(3) . . ?
S3 Bi1 S2 81.05(3) . . ?
S1 Bi1 N201 83.36(7) . . ?
S3 Bi1 N201 93.87(7) . . ?
S2 Bi1 N201 168.18(6) . . ?
S1 Bi1 N101 73.72(7) . . ?
S3 Bi1 N101 172.17(7) . . ?
S2 Bi1 N101 100.37(7) . . ?
N201 Bi1 N101 83.25(9) . . ?
C11 S1 Bi1 107.91(11) . . ?
C16 C11 C12 116.6(3) . . ?
C16 C11 S1 123.3(3) . . ?
C12 C11 S1 119.9(3) . . ?
F12 C12 C13 117.3(3) . . ?
F12 C12 C11 121.2(3) . . ?
C13 C12 C11 121.4(3) . . ?
F13 C13 C14 119.7(3) . . ?
F13 C13 C12 120.3(3) . . ?
C14 C13 C12 120.0(3) . . ?
F14 C14 C13 119.9(3) . . ?
F14 C14 C15 120.2(3) . . ?
C13 C14 C15 119.9(3) . . ?
F15 C15 C16 120.5(3) . . ?
F15 C15 C14 119.7(3) . . ?
C16 C15 C14 119.8(3) . . ?
F16 C16 C15 117.9(3) . . ?
F16 C16 C11 119.7(3) . . ?
C15 C16 C11 122.3(3) . . ?
C21 S2 Bi1 102.36(11) . . ?
C26 C21 C22 115.8(3) . . ?
C26 C21 S2 122.1(3) . . ?
C22 C21 S2 121.9(3) . . ?
F22 C22 C23 117.4(3) . . ?
F22 C22 C21 120.0(3) . . ?
C23 C22 C21 122.6(3) . . ?
F23 C23 C22 120.8(3) . . ?
F23 C23 C24 119.6(3) . . ?
C22 C23 C24 119.6(3) . . ?
F24 C24 C25 121.1(3) . . ?
F24 C24 C23 119.8(3) . . ?
C25 C24 C23 119.1(3) . . ?
F25 C25 C26 120.5(3) . . ?
F25 C25 C24 118.8(3) . . ?
C26 C25 C24 120.6(3) . . ?
F26 C26 C25 117.8(3) . . ?
F26 C26 C21 119.9(3) . . ?
C25 C26 C21 122.2(3) . . ?
C31 S3 Bi1 106.10(11) . . ?
C36 C31 C32 115.1(3) . . ?
C36 C31 S3 123.7(3) . . ?
C32 C31 S3 121.1(3) . . ?
F32 C32 C33 117.6(3) . . ?
F32 C32 C31 120.0(3) . . ?
C33 C32 C31 122.4(3) . . ?
F33 C33 C34 120.0(4) . . ?
F33 C33 C32 119.7(4) . . ?
C34 C33 C32 120.3(3) . . ?
F34 C34 C33 120.4(4) . . ?
F34 C34 C35 120.6(4) . . ?
C33 C34 C35 119.0(3) . . ?
F35 C35 C36 120.4(3) . . ?
F35 C35 C34 119.7(3) . . ?
C36 C35 C34 119.9(3) . . ?
F36 C36 C35 118.1(3) . . ?
F36 C36 C31 118.7(3) . . ?
C35 C36 C31 123.2(3) . . ?
C105 N101 C101 117.3(3) . . ?
C105 N101 Bi1 112.9(2) . . ?
C101 N101 Bi1 126.2(2) . . ?
N101 C101 C102 122.2(4) . . ?
C103 C102 C101 119.5(4) . . ?
C104 C103 C102 118.7(4) . . ?
C103 C104 C105 118.8(4) . . ?
N101 C105 C104 123.5(4) . . ?
C205 N201 C201 117.3(3) . . ?
C205 N201 Bi1 116.2(3) . . ?
C201 N201 Bi1 125.1(2) . . ?
N201 C201 C202 123.1(3) . . ?
C203 C202 C201 118.6(4) . . ?
C202 C203 C204 119.4(4) . . ?
C205 C204 C203 118.3(4) . . ?
N201 C205 C204 123.2(4) . . ?
C305 N301 C301 116.3(4) . . ?
N301 C301 C302 123.6(4) . . ?
C303 C302 C301 118.4(4) . . ?
C302 C303 C304 119.1(4) . . ?
C303 C304 C305 118.3(4) . . ?
N301 C305 C304 124.3(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
Bi1 S1 2.5916(9) . ?
Bi1 S3 2.6424(8) . ?
Bi1 S2 2.6447(10) . ?
Bi1 N201 2.710(3) . ?
Bi1 N101 2.748(3) . ?
S1 C11 1.764(3) . ?
C11 C16 1.380(5) . ?
C11 C12 1.396(5) . ?
C12 F12 1.340(4) . ?
C12 C13 1.384(5) . ?
C13 F13 1.345(4) . ?
C13 C14 1.363(5) . ?
C14 F14 1.346(4) . ?
C14 C15 1.375(5) . ?
C15 F15 1.342(4) . ?
C15 C16 1.371(5) . ?
C16 F16 1.340(4) . ?
S2 C21 1.761(4) . ?
C21 C26 1.390(5) . ?
C21 C22 1.392(5) . ?
C22 F22 1.340(4) . ?
C22 C23 1.376(5) . ?
C23 F23 1.341(4) . ?
C23 C24 1.383(5) . ?
C24 F24 1.340(4) . ?
C24 C25 1.369(5) . ?
C25 F25 1.347(4) . ?
C25 C26 1.368(5) . ?
C26 F26 1.341(4) . ?
S3 C31 1.753(3) . ?
C31 C36 1.392(4) . ?
C31 C32 1.392(5) . ?
C32 F32 1.345(4) . ?
C32 C33 1.381(5) . ?
C33 F33 1.341(4) . ?
C33 C34 1.373(5) . ?
C34 F34 1.337(4) . ?
C34 C35 1.373(5) . ?
C35 F35 1.351(4) . ?
C35 C36 1.372(5) . ?
C36 F36 1.355(4) . ?
N101 C105 1.319(5) . ?
N101 C101 1.340(5) . ?
C101 C102 1.374(5) . ?
C102 C103 1.362(6) . ?
C103 C104 1.362(6) . ?
C104 C105 1.375(5) . ?
N201 C205 1.336(4) . ?
N201 C201 1.338(5) . ?
C201 C202 1.368(5) . ?
C202 C203 1.368(5) . ?
C203 C204 1.377(6) . ?
C204 C205 1.372(6) . ?
N301 C305 1.318(5) . ?
N301 C301 1.335(5) . ?
C301 C302 1.372(6) . ?
C302 C303 1.365(6) . ?
C303 C304 1.366(6) . ?
C304 C305 1.369(6) . ?
