#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013216.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_7013216
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_absolute_configuration ad
_chemical_formula_moiety         'C28 H8 Bi F15 N2 S3'
_chemical_formula_sum            'C28 H8 Bi F15 N2 S3'
_chemical_formula_weight         962.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 111.083(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6388(15)
_cell_length_b                   12.2386(15)
_cell_length_c                   13.241(2)
_cell_measurement_reflns_used    147
_cell_measurement_temperature    173(2)
_cell_volume                     1457.4(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9460
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.386
_exptl_absorpt_correction_T_max  0.530
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                4028
_reflns_number_total             5281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305711a.txt
_cod_data_source_block           8
_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_sg_symbol_H-M      P2(1)
_cod_database_code               7013216
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Bi1 Bi -0.26215(3) -0.05195(3) 0.42029(2) 0.02544(7) Uani 1 1 d . . .
N1 N -0.4429(7) -0.0683(6) 0.5261(5) 0.0231(19) Uani 1 1 d . . .
N2 N -0.2008(7) 0.0636(6) 0.5931(6) 0.0287(17) Uani 1 1 d . . .
C1 C -0.5635(10) -0.1294(7) 0.4857(7) 0.034(2) Uani 1 1 d . . .
H1A H -0.5758 -0.1720 0.4231 0.041 Uiso 1 1 calc R . .
C2 C -0.6714(10) -0.1340(7) 0.5303(7) 0.037(2) Uani 1 1 d . . .
H2A H -0.7555 -0.1804 0.5012 0.044 Uiso 1 1 calc R . .
C3 C -0.6533(10) -0.0684(10) 0.6194(7) 0.040(3) Uani 1 1 d . . .
H3A H -0.7257 -0.0696 0.6527 0.048 Uiso 1 1 calc R . .
C4 C -0.5316(10) -0.0019(6) 0.6597(6) 0.030(2) Uani 1 1 d . . .
H4A H -0.5203 0.0445 0.7197 0.036 Uiso 1 1 calc R . .
C5 C -0.4255(9) -0.0031(6) 0.6121(6) 0.0242(19) Uani 1 1 d . . .
C6 C -0.2911(9) 0.0690(6) 0.6495(6) 0.0270(19) Uani 1 1 d . . .
C7 C -0.2622(11) 0.1377(7) 0.7386(7) 0.038(2) Uani 1 1 d . . .
H7A H -0.3288 0.1422 0.7767 0.045 Uiso 1 1 calc R . .
C8 C -0.1321(11) 0.1998(7) 0.7699(7) 0.045(3) Uani 1 1 d . . .
H8A H -0.1084 0.2462 0.8314 0.054 Uiso 1 1 calc R . .
C9 C -0.0371(10) 0.1948(7) 0.7124(7) 0.039(2) Uani 1 1 d . . .
H9A H 0.0508 0.2378 0.7332 0.047 Uiso 1 1 calc R . .
C10 C -0.0729(10) 0.1264(7) 0.6249(7) 0.033(2) Uani 1 1 d . . .
H10A H -0.0084 0.1219 0.5851 0.040 Uiso 1 1 calc R . .
S1 S -0.0081(2) -0.00292(17) 0.39278(17) 0.0326(5) Uani 1 1 d . . .
C11 C -0.0855(9) 0.0716(6) 0.2714(6) 0.0258(19) Uani 1 1 d . . .
C12 C -0.0452(9) 0.0508(6) 0.1820(7) 0.028(2) Uani 1 1 d . . .
F12 F 0.0611(5) -0.0264(5) 0.1919(4) 0.0445(17) Uani 1 1 d . . .
C13 C -0.0988(10) 0.1086(7) 0.0887(7) 0.034(2) Uani 1 1 d . . .
F13 F -0.0539(6) 0.0867(4) 0.0060(4) 0.0510(15) Uani 1 1 d . . .
C14 C -0.2068(9) 0.1872(7) 0.0746(7) 0.030(2) Uani 1 1 d . . .
F14 F -0.2631(6) 0.2399(5) -0.0190(4) 0.0549(16) Uani 1 1 d . . .
C15 C -0.2519(10) 0.2082(6) 0.1584(7) 0.035(2) Uani 1 1 d . . .
F15 F -0.3553(6) 0.2860(4) 0.1488(4) 0.0498(16) Uani 1 1 d . . .
C16 C -0.1909(9) 0.1534(6) 0.2561(7) 0.028(2) Uani 1 1 d . . .
F16 F -0.2398(6) 0.1790(4) 0.3366(4) 0.0378(13) Uani 1 1 d . . .
S2 S -0.3520(3) -0.21791(17) 0.27997(17) 0.0331(5) Uani 1 1 d . . .
C21 C -0.4311(9) -0.1311(6) 0.1673(6) 0.028(2) Uani 1 1 d . . .
C22 C -0.5691(10) -0.0804(6) 0.1465(7) 0.032(2) Uani 1 1 d . . .
F22 F -0.6450(5) -0.0984(4) 0.2123(4) 0.0463(14) Uani 1 1 d . . .
C23 C -0.6372(10) -0.0160(7) 0.0573(7) 0.039(3) Uani 1 1 d . . .
F23 F -0.7728(6) 0.0240(4) 0.0367(4) 0.0551(15) Uani 1 1 d . . .
C24 C -0.5658(11) 0.0017(7) -0.0146(7) 0.039(2) Uani 1 1 d . . .
F24 F -0.6278(7) 0.0642(5) -0.1035(4) 0.0542(17) Uani 1 1 d . . .
C25 C -0.4255(9) -0.0439(14) 0.0048(6) 0.0358(18) Uani 1 1 d . . .
F25 F -0.3582(6) -0.0259(4) -0.0667(3) 0.0448(17) Uani 1 1 d . . .
C26 C -0.3637(9) -0.1088(7) 0.0930(6) 0.0284(19) Uani 1 1 d . . .
F26 F -0.2316(6) -0.1550(4) 0.1079(3) 0.0425(13) Uani 1 1 d . . .
S3 S -0.0866(3) -0.19117(18) 0.54733(19) 0.0379(6) Uani 1 1 d . . .
C31 C -0.1581(11) -0.2121(7) 0.6518(7) 0.033(2) Uani 1 1 d . . .
C32 C -0.2771(10) -0.2805(7) 0.6376(7) 0.034(2) Uani 1 1 d . . .
F32 F -0.3474(6) -0.3307(4) 0.5410(4) 0.0463(14) Uani 1 1 d . . .
C33 C -0.3321(11) -0.2995(8) 0.7200(9) 0.042(3) Uani 1 1 d . . .
F33 F -0.4504(6) -0.3644(4) 0.7024(5) 0.0619(16) Uani 1 1 d . . .
C34 C -0.2690(11) -0.2490(8) 0.8161(8) 0.038(2) Uani 1 1 d . . .
F34 F -0.3210(7) -0.2651(5) 0.8952(5) 0.0628(18) Uani 1 1 d . . .
C35 C -0.1479(10) -0.1821(7) 0.8337(7) 0.034(2) Uani 1 1 d . . .
F35 F -0.0777(6) -0.1373(5) 0.9324(4) 0.0527(15) Uani 1 1 d . . .
C36 C -0.0952(10) -0.1645(7) 0.7518(7) 0.032(2) Uani 1 1 d . . .
F36 F 0.0248(5) -0.0989(3) 0.7726(4) 0.0374(12) 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'
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
S3 Bi1 N2 84.00(16) . . ?
S3 Bi1 N1 90.43(15) . . ?
N2 Bi1 N1 63.1(2) . . ?
S3 Bi1 S1 79.47(7) . . ?
N2 Bi1 S1 93.97(15) . . ?
N1 Bi1 S1 156.00(15) . . ?
S3 Bi1 S2 85.61(8) . . ?
N2 Bi1 S2 161.47(15) . . ?
N1 Bi1 S2 101.72(16) . . ?
S1 Bi1 S2 99.17(7) . . ?
C1 N1 C5 120.0(7) . . ?
C1 N1 Bi1 119.1(5) . . ?
C5 N1 Bi1 120.2(5) . . ?
C6 N2 C10 119.4(8) . . ?
C6 N2 Bi1 122.4(5) . . ?
C10 N2 Bi1 118.1(5) . . ?
N1 C1 C2 122.8(8) . . ?
C1 C2 C3 117.5(8) . . ?
C4 C3 C2 120.3(8) . . ?
C3 C4 C5 119.2(8) . . ?
N1 C5 C4 120.2(8) . . ?
N1 C5 C6 117.2(7) . . ?
C4 C5 C6 122.5(7) . . ?
N2 C6 C7 122.0(8) . . ?
N2 C6 C5 116.5(7) . . ?
C7 C6 C5 121.4(7) . . ?
C6 C7 C8 117.7(8) . . ?
C9 C8 C7 120.9(8) . . ?
C10 C9 C8 118.4(8) . . ?
C9 C10 N2 121.5(8) . . ?
C11 S1 Bi1 97.6(3) . . ?
C16 C11 C12 114.8(7) . . ?
C16 C11 S1 123.6(6) . . ?
C12 C11 S1 121.5(6) . . ?
C13 C12 F12 118.4(7) . . ?
C13 C12 C11 123.2(7) . . ?
F12 C12 C11 118.2(7) . . ?
F13 C13 C12 120.7(8) . . ?
F13 C13 C14 118.6(8) . . ?
C12 C13 C14 120.6(8) . . ?
F14 C14 C15 122.0(8) . . ?
F14 C14 C13 120.0(7) . . ?
C15 C14 C13 118.1(8) . . ?
F15 C15 C14 120.0(8) . . ?
F15 C15 C16 118.6(8) . . ?
C14 C15 C16 121.4(8) . . ?
F16 C16 C15 118.3(7) . . ?
F16 C16 C11 119.9(7) . . ?
C15 C16 C11 121.8(8) . . ?
C21 S2 Bi1 93.6(3) . . ?
C26 C21 C22 115.3(8) . . ?
C26 C21 S2 123.2(7) . . ?
C22 C21 S2 121.5(6) . . ?
F22 C22 C23 116.7(8) . . ?
F22 C22 C21 120.0(7) . . ?
C23 C22 C21 123.3(8) . . ?
F23 C23 C22 121.2(8) . . ?
F23 C23 C24 119.9(8) . . ?
C22 C23 C24 118.8(9) . . ?
F24 C24 C23 121.2(8) . . ?
F24 C24 C25 118.8(8) . . ?
C23 C24 C25 120.0(8) . . ?
F25 C25 C26 121.8(8) . . ?
F25 C25 C24 119.0(9) . . ?
C26 C25 C24 119.1(7) . . ?
F26 C26 C25 118.1(7) . . ?
F26 C26 C21 118.4(7) . . ?
C25 C26 C21 123.5(8) . . ?
C31 S3 Bi1 105.0(3) . . ?
C36 C31 C32 116.5(8) . . ?
C36 C31 S3 122.0(7) . . ?
C32 C31 S3 121.4(7) . . ?
F32 C32 C31 120.7(8) . . ?
F32 C32 C33 117.3(8) . . ?
C31 C32 C33 121.9(9) . . ?
F33 C33 C34 120.2(9) . . ?
F33 C33 C32 120.3(9) . . ?
C34 C33 C32 119.5(9) . . ?
F34 C34 C33 120.5(9) . . ?
F34 C34 C35 119.5(9) . . ?
C33 C34 C35 120.0(9) . . ?
F35 C35 C36 120.1(8) . . ?
F35 C35 C34 120.2(8) . . ?
C36 C35 C34 119.6(9) . . ?
F36 C36 C35 117.8(8) . . ?
F36 C36 C31 119.8(7) . . ?
C35 C36 C31 122.4(8) . . ?
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 S3 2.559(2) . ?
Bi1 N2 2.572(7) . ?
Bi1 N1 2.607(6) . ?
Bi1 S1 2.670(2) . ?
Bi1 S2 2.678(2) . ?
N1 C1 1.323(10) . ?
N1 C5 1.350(9) . ?
N2 C6 1.336(10) . ?
N2 C10 1.384(10) . ?
C1 C2 1.369(11) . ?
C2 C3 1.385(12) . ?
C3 C4 1.369(12) . ?
C4 C5 1.381(11) . ?
C5 C6 1.497(11) . ?
C6 C7 1.393(11) . ?
C7 C8 1.395(12) . ?
C8 C9 1.388(11) . ?
C9 C10 1.369(11) . ?
S1 C11 1.763(8) . ?
C11 C16 1.389(10) . ?
C11 C12 1.396(11) . ?
C12 C13 1.355(11) . ?
C12 F12 1.365(9) . ?
C13 F13 1.341(9) . ?
C13 C14 1.380(11) . ?
C14 F14 1.328(9) . ?
C14 C15 1.353(11) . ?
C15 F15 1.352(9) . ?
C15 C16 1.386(11) . ?
C16 F16 1.348(9) . ?
S2 C21 1.765(8) . ?
C21 C26 1.387(10) . ?
C21 C22 1.402(11) . ?
C22 F22 1.342(9) . ?
C22 C23 1.374(10) . ?
C23 F23 1.329(10) . ?
C23 C24 1.378(12) . ?
C24 F24 1.350(9) . ?
C24 C25 1.399(12) . ?
C25 F25 1.345(8) . ?
C25 C26 1.359(13) . ?
C26 F26 1.342(9) . ?
S3 C31 1.772(9) . ?
C31 C36 1.372(11) . ?
C31 C32 1.377(12) . ?
C32 F32 1.360(9) . ?
C32 C33 1.393(12) . ?
C33 F33 1.339(10) . ?
C33 C34 1.347(13) . ?
C34 F34 1.329(10) . ?
C34 C35 1.375(12) . ?
C35 F35 1.353(9) . ?
C35 C36 1.370(11) . ?
C36 F36 1.353(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652758
