#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013217.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_7013217
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, C10 H8 N2'
_chemical_formula_sum            'C28 H8 Bi Cl15 N2 S3'
_chemical_formula_weight         1209.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.530(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.437(3)
_cell_length_b                   14.708(4)
_cell_length_c                   26.464(7)
_cell_measurement_reflns_used    828
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.51
_cell_measurement_theta_min      2.77
_cell_volume                     3641.5(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.1425
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31075
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.143
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   mult-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.068
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0654
_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)+(0.1038P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                3679
_reflns_number_total             6413
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b305711a.txt
_cod_data_source_block           9
_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        3641.7(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.07128(6) 0.13779(4) 0.18875(2) 0.0306(2) Uani 1 1 d . . .
S1 S 0.3255(4) 0.2111(3) 0.19355(14) 0.0329(9) Uani 1 1 d . . .
S3 S 0.2106(4) 0.0154(3) 0.24420(14) 0.0344(9) Uani 1 1 d . . .
S2 S 0.1162(4) 0.0296(3) 0.11007(14) 0.0371(9) Uani 1 1 d . . .
C1 C 0.1442(10) 0.2882(8) 0.2924(4) 0.067(6) Uani 1 1 d G . .
H1A H 0.2142 0.3020 0.2719 0.080 Uiso 1 1 calc R . .
C2 C 0.1456(12) 0.3307(7) 0.3394(5) 0.106(10) Uani 1 1 d G . .
H2A H 0.2165 0.3728 0.3503 0.127 Uiso 1 1 calc R . .
C3 C 0.0410(14) 0.3101(8) 0.3700(4) 0.092(8) Uani 1 1 d G . .
H3A H 0.0419 0.3385 0.4014 0.110 Uiso 1 1 calc R . .
C4 C -0.0650(12) 0.2471(8) 0.3536(4) 0.051(5) Uani 1 1 d G . .
H4A H -0.1349 0.2334 0.3741 0.061 Uiso 1 1 calc R . .
C5 C -0.0663(10) 0.2047(7) 0.3066(4) 0.065(6) Uani 1 1 d G . .
N2 N 0.0383(11) 0.2253(7) 0.2760(3) 0.039(3) Uani 1 1 d G . .
C6 C -0.1736(10) 0.1423(7) 0.2860(5) 0.061(4) Uani 1 1 d G . .
C7 C -0.2933(13) 0.1221(8) 0.3094(4) 0.083(5) Uani 1 1 d G . .
H7A H -0.3013 0.1450 0.3417 0.099 Uiso 1 1 calc R . .
C8 C -0.4011(10) 0.0676(8) 0.2846(5) 0.059(5) Uani 1 1 d G . .
H8A H -0.4812 0.0541 0.3003 0.070 Uiso 1 1 calc R . .
C9 C -0.3892(11) 0.0334(7) 0.2364(5) 0.061(4) Uani 1 1 d G . .
H9A H -0.4613 -0.0030 0.2198 0.073 Uiso 1 1 calc R . .
C10 C -0.2695(14) 0.0536(8) 0.2130(4) 0.083(5) Uani 1 1 d G . .
H10A H -0.2615 0.0307 0.1807 0.099 Uiso 1 1 calc R . .
N1 N -0.1617(10) 0.1081(8) 0.2378(5) 0.068(5) Uani 1 1 d G . .
C11 C 0.3005(14) 0.2590(9) 0.1328(5) 0.025(3) Uani 1 1 d . . .
C12 C 0.3816(15) 0.2354(10) 0.0956(6) 0.040(4) Uani 1 1 d . . .
C13 C 0.3615(17) 0.2720(11) 0.0454(6) 0.044(4) Uani 1 1 d . . .
C14 C 0.2537(17) 0.3384(10) 0.0341(5) 0.037(4) Uani 1 1 d . . .
C15 C 0.1698(15) 0.3645(10) 0.0702(6) 0.036(4) Uani 1 1 d . . .
C16 C 0.1908(14) 0.3266(9) 0.1181(5) 0.029(3) Uani 1 1 d . . .
C21 C 0.0983(14) -0.0163(8) 0.2890(5) 0.024(3) Uani 1 1 d . . .
C22 C 0.1187(14) 0.0185(9) 0.3391(5) 0.030(3) Uani 1 1 d . . .
C23 C 0.0322(14) -0.0050(9) 0.3753(5) 0.027(3) Uani 1 1 d . . .
C24 C -0.0798(15) -0.0673(10) 0.3631(6) 0.036(4) Uani 1 1 d . . .
C25 C -0.1001(13) -0.1046(9) 0.3135(6) 0.031(4) Uani 1 1 d . . .
C26 C -0.0143(13) -0.0801(9) 0.2776(5) 0.027(3) Uani 1 1 d . . .
C31 C 0.0905(15) 0.0864(9) 0.0516(5) 0.030(3) Uani 1 1 d . . .
C32 C -0.0162(15) 0.1512(10) 0.0377(5) 0.033(4) Uani 1 1 d . . .
C33 C -0.0332(15) 0.1910(9) -0.0113(5) 0.032(3) Uani 1 1 d . . .
C34 C 0.0544(17) 0.1677(11) -0.0472(6) 0.040(4) Uani 1 1 d . . .
C35 C 0.1585(17) 0.1012(11) -0.0343(6) 0.042(4) Uani 1 1 d . . .
C36 C 0.1781(15) 0.0623(10) 0.0137(6) 0.038(4) Uani 1 1 d . . .
Cl12 Cl 0.5166(4) 0.1572(3) 0.10977(18) 0.0538(12) Uani 1 1 d . . .
Cl13 Cl 0.4707(5) 0.2423(3) 0.00222(17) 0.0593(12) Uani 1 1 d . . .
Cl14 Cl 0.2265(5) 0.3834(3) -0.02592(15) 0.0551(12) Uani 1 1 d . . .
Cl15 Cl 0.0368(4) 0.4432(3) 0.05548(15) 0.0485(11) Uani 1 1 d . . .
Cl16 Cl 0.0861(4) 0.3622(2) 0.16325(14) 0.0368(8) Uani 1 1 d . . .
Cl22 Cl 0.2566(4) 0.0944(3) 0.35622(15) 0.0425(10) Uani 1 1 d . . .
Cl23 Cl 0.0608(4) 0.0391(3) 0.43544(14) 0.0435(10) Uani 1 1 d . . .
Cl24 Cl -0.1886(4) -0.0967(3) 0.40659(16) 0.0495(11) Uani 1 1 d . . .
Cl25 Cl -0.2380(4) -0.1811(3) 0.29781(17) 0.0496(11) Uani 1 1 d . . .
Cl26 Cl -0.0444(4) -0.1242(3) 0.21704(14) 0.0407(9) Uani 1 1 d . . .
Cl32 Cl -0.1280(4) 0.1837(3) 0.08023(14) 0.0392(9) Uani 1 1 d . . .
Cl33 Cl -0.1646(5) 0.2719(3) -0.02594(15) 0.0501(11) Uani 1 1 d . . .
Cl34 Cl 0.0302(5) 0.2168(3) -0.10630(15) 0.0600(13) Uani 1 1 d . . .
Cl35 Cl 0.2639(5) 0.0684(3) -0.07979(17) 0.0625(13) Uani 1 1 d . . .
Cl36 Cl 0.3087(4) -0.0188(3) 0.02715(18) 0.0560(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'
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
S3 Bi1 S1 82.17(12) . . ?
S3 Bi1 N2 87.3(2) . . ?
S1 Bi1 N2 88.3(2) . . ?
S3 Bi1 S2 84.68(12) . . ?
S1 Bi1 S2 92.56(12) . . ?
N2 Bi1 S2 171.8(2) . . ?
S3 Bi1 N1 90.0(2) . . ?
S1 Bi1 N1 146.4(3) . . ?
N2 Bi1 N1 58.6(3) . . ?
S2 Bi1 N1 119.3(3) . . ?
C11 S1 Bi1 96.3(4) . . ?
C21 S3 Bi1 105.2(4) . . ?
C31 S2 Bi1 112.6(5) . . ?
C2 C1 N2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C4 C5 120.0 . . ?
N2 C5 C4 120.0 . . ?
N2 C5 C6 116.1(8) . . ?
C4 C5 C6 123.8(8) . . ?
C5 N2 C1 120.0 . . ?
C5 N2 Bi1 124.5(5) . . ?
C1 N2 Bi1 115.2(5) . . ?
C7 C6 N1 120.0 . . ?
C7 C6 C5 123.1(9) . . ?
N1 C6 C5 116.6(9) . . ?
C6 C7 C8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
N1 C10 C9 120.0 . . ?
C10 N1 C6 120.0 . . ?
C10 N1 Bi1 116.9(6) . . ?
C6 N1 Bi1 123.0(6) . . ?
C12 C11 C16 115.2(13) . . ?
C12 C11 S1 122.7(11) . . ?
C16 C11 S1 122.0(10) . . ?
C11 C12 C13 123.9(14) . . ?
C11 C12 Cl12 118.7(12) . . ?
C13 C12 Cl12 117.5(12) . . ?
C14 C13 C12 117.6(14) . . ?
C14 C13 Cl13 121.3(12) . . ?
C12 C13 Cl13 120.9(13) . . ?
C15 C14 C13 120.8(14) . . ?
C15 C14 Cl14 120.5(12) . . ?
C13 C14 Cl14 118.7(12) . . ?
C14 C15 C16 120.0(14) . . ?
C14 C15 Cl15 120.2(12) . . ?
C16 C15 Cl15 119.7(11) . . ?
C15 C16 C11 122.5(13) . . ?
C15 C16 Cl16 119.2(11) . . ?
C11 C16 Cl16 118.3(11) . . ?
C22 C21 C26 116.5(12) . . ?
C22 C21 S3 121.2(10) . . ?
C26 C21 S3 122.2(10) . . ?
C23 C22 C21 122.8(12) . . ?
C23 C22 Cl22 118.2(11) . . ?
C21 C22 Cl22 119.1(11) . . ?
C22 C23 C24 119.9(12) . . ?
C22 C23 Cl23 121.1(10) . . ?
C24 C23 Cl23 119.0(11) . . ?
C23 C24 C25 118.3(13) . . ?
C23 C24 Cl24 121.0(11) . . ?
C25 C24 Cl24 120.8(11) . . ?
C26 C25 C24 121.3(12) . . ?
C26 C25 Cl25 119.8(11) . . ?
C24 C25 Cl25 118.8(11) . . ?
C25 C26 C21 121.2(13) . . ?
C25 C26 Cl26 120.4(11) . . ?
C21 C26 Cl26 118.4(10) . . ?
C32 C31 C36 116.5(13) . . ?
C32 C31 S2 124.7(11) . . ?
C36 C31 S2 118.7(11) . . ?
C31 C32 C33 120.9(13) . . ?
C31 C32 Cl32 120.2(11) . . ?
C33 C32 Cl32 118.8(11) . . ?
C34 C33 C32 121.5(14) . . ?
C34 C33 Cl33 119.6(11) . . ?
C32 C33 Cl33 118.9(11) . . ?
C33 C34 C35 118.1(14) . . ?
C33 C34 Cl34 120.2(13) . . ?
C35 C34 Cl34 121.6(12) . . ?
C36 C35 C34 121.3(14) . . ?
C36 C35 Cl35 120.3(14) . . ?
C34 C35 Cl35 118.4(12) . . ?
C35 C36 C31 121.6(15) . . ?
C35 C36 Cl36 118.9(12) . . ?
C31 C36 Cl36 119.4(11) . . ?
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 2.572(4) . ?
Bi1 S1 2.618(4) . ?
Bi1 N2 2.697(8) . ?
Bi1 S2 2.698(4) . ?
Bi1 N1 2.730(8) . ?
S1 C11 1.742(14) . ?
S3 C21 1.754(13) . ?
S2 C31 1.746(14) . ?
C1 C2 1.3900 . ?
C1 N2 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 N2 1.3900 . ?
C5 C6 1.422(12) . ?
C6 C7 1.3900 . ?
C6 N1 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 N1 1.3900 . ?
C11 C12 1.369(19) . ?
C11 C16 1.452(19) . ?
C12 C13 1.42(2) . ?
C12 Cl12 1.721(15) . ?
C13 C14 1.41(2) . ?
C13 Cl13 1.694(16) . ?
C14 C15 1.37(2) . ?
C14 Cl14 1.710(15) . ?
C15 C16 1.38(2) . ?
C15 Cl15 1.714(15) . ?
C16 Cl16 1.729(14) . ?
C21 C22 1.410(19) . ?
C21 C26 1.420(18) . ?
C22 C23 1.382(18) . ?
C22 Cl22 1.730(14) . ?
C23 C24 1.405(19) . ?
C23 Cl23 1.707(13) . ?
C24 C25 1.41(2) . ?
C24 Cl24 1.696(15) . ?
C25 C26 1.375(18) . ?
C25 Cl25 1.730(13) . ?
C26 Cl26 1.718(14) . ?
C31 C32 1.401(19) . ?
C31 C36 1.427(19) . ?
C32 C33 1.415(19) . ?
C32 Cl32 1.708(14) . ?
C33 C34 1.38(2) . ?
C33 Cl33 1.725(15) . ?
C34 C35 1.40(2) . ?
C34 Cl34 1.710(15) . ?
C35 C36 1.38(2) . ?
C35 Cl35 1.728(15) . ?
C36 Cl36 1.719(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652759
