#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:18:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179836 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/32/7013210.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_7013210
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         'C21 H7 Bi C115 N O S3, C3 H7 N O'
_chemical_formula_sum            'C24 H14 Bi Cl15 N2 O2 S3'
_chemical_formula_weight         1199.28
_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                 97.179(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5990(13)
_cell_length_b                   14.627(2)
_cell_length_c                   26.667(4)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.74
_cell_volume                     3714.8(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.1125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23718
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.025
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0466
_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)+(0.0406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                5047
_reflns_number_total             8509
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b305711a.txt
_cod_data_source_block           3
_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        3715.0(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013210
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 1.56977(3) 0.62758(2) 0.683891(11) 0.02624(9) Uani 1 1 d . . .
S3 S 1.7016(2) 0.50106(15) 0.73815(7) 0.0334(5) Uani 1 1 d . . .
S2 S 1.8193(2) 0.70521(15) 0.69307(7) 0.0323(5) Uani 1 1 d . . .
S1 S 1.6209(2) 0.52924(15) 0.60424(7) 0.0353(5) Uani 1 1 d . . .
C1 C 1.5897(9) 0.7626(6) 0.7943(3) 0.038(2) Uani 1 1 d . . .
H1A H 1.6710 0.7864 0.7838 0.045 Uiso 1 1 calc R . .
C2 C 1.6435(12) 0.8517(6) 0.8702(4) 0.071(4) Uani 1 1 d . . .
H2A H 1.7196 0.8730 0.8532 0.106 Uiso 1 1 calc R . .
H2B H 1.6804 0.8210 0.9009 0.106 Uiso 1 1 calc R . .
H2C H 1.5874 0.9028 0.8782 0.106 Uiso 1 1 calc R . .
C3 C 1.4358(11) 0.7509(7) 0.8566(3) 0.063(3) Uani 1 1 d . . .
H3A H 1.3886 0.7112 0.8312 0.094 Uiso 1 1 calc R . .
H3B H 1.3735 0.7992 0.8637 0.094 Uiso 1 1 calc R . .
H3C H 1.4639 0.7166 0.8868 0.094 Uiso 1 1 calc R . .
C4 C 1.2670(9) 0.5846(6) 0.7388(3) 0.037(2) Uani 1 1 d . . .
H4A H 1.3177 0.6239 0.7617 0.044 Uiso 1 1 calc R . .
C5 C 1.0877(10) 0.5810(6) 0.7956(3) 0.050(2) Uani 1 1 d . . .
H5A H 1.1509 0.6225 0.8148 0.075 Uiso 1 1 calc R . .
H5B H 1.0741 0.5281 0.8157 0.075 Uiso 1 1 calc R . .
H5C H 0.9991 0.6107 0.7862 0.075 Uiso 1 1 calc R . .
C6 C 1.0655(10) 0.4897(6) 0.7163(4) 0.055(3) Uani 1 1 d . . .
H6A H 1.1161 0.4772 0.6882 0.082 Uiso 1 1 calc R . .
H6B H 0.9761 0.5162 0.7042 0.082 Uiso 1 1 calc R . .
H6C H 1.0514 0.4338 0.7338 0.082 Uiso 1 1 calc R . .
C11 C 1.5872(8) 0.4747(5) 0.7828(3) 0.0245(17) Uani 1 1 d . . .
C12 C 1.4788(8) 0.4109(5) 0.7724(3) 0.0258(18) Uani 1 1 d . . .
C13 C 1.3912(7) 0.3876(5) 0.8089(3) 0.0293(19) Uani 1 1 d . . .
C14 C 1.4126(8) 0.4269(6) 0.8565(3) 0.0325(19) Uani 1 1 d . . .
C15 C 1.5212(9) 0.4882(5) 0.8688(3) 0.0316(19) Uani 1 1 d . . .
C16 C 1.6091(8) 0.5115(5) 0.8327(3) 0.0276(18) Uani 1 1 d . . .
C21 C 1.7989(8) 0.7585(5) 0.6328(3) 0.0296(19) Uani 1 1 d . . .
C22 C 1.6952(9) 0.8247(6) 0.6195(3) 0.033(2) Uani 1 1 d . . .
C23 C 1.6762(9) 0.8657(6) 0.5721(3) 0.037(2) Uani 1 1 d . . .
C24 C 1.7639(10) 0.8389(6) 0.5365(3) 0.046(2) Uani 1 1 d . . .
C25 C 1.8685(10) 0.7751(7) 0.5493(3) 0.045(2) Uani 1 1 d . . .
C26 C 1.8854(9) 0.7341(6) 0.5965(3) 0.038(2) Uani 1 1 d . . .
C31 C 1.5914(8) 0.5910(5) 0.5475(3) 0.0272(18) Uani 1 1 d . . .
C32 C 1.6715(8) 0.5693(6) 0.5087(3) 0.0317(19) Uani 1 1 d . . .
C33 C 1.6478(9) 0.6115(6) 0.4618(3) 0.038(2) Uani 1 1 d . . .
C34 C 1.5486(9) 0.6813(6) 0.4531(3) 0.036(2) Uani 1 1 d . . .
C35 C 1.4668(9) 0.7041(6) 0.4894(3) 0.035(2) Uani 1 1 d . . .
C36 C 1.4883(8) 0.6582(5) 0.5365(3) 0.0267(18) Uani 1 1 d . . .
N1 N 1.5588(8) 0.7897(5) 0.8382(2) 0.0423(19) Uani 1 1 d . . .
N2 N 1.1461(7) 0.5536(5) 0.7508(3) 0.0391(18) Uani 1 1 d . . .
O1 O 1.5222(6) 0.7088(4) 0.76579(19) 0.0374(14) Uani 1 1 d . . .
O2 O 1.3181(6) 0.5664(4) 0.7004(2) 0.0439(15) Uani 1 1 d . . .
Cl12 Cl 1.4510(2) 0.36095(15) 0.71386(7) 0.0407(5) Uani 1 1 d . . .
Cl13 Cl 1.2543(2) 0.31228(16) 0.79363(9) 0.0513(6) Uani 1 1 d . . .
Cl14 Cl 1.3028(2) 0.40051(16) 0.90048(8) 0.0492(6) Uani 1 1 d . . .
Cl15 Cl 1.5501(2) 0.53565(16) 0.92792(7) 0.0431(6) Uani 1 1 d . . .
Cl16 Cl 1.7462(2) 0.58603(15) 0.84878(8) 0.0382(5) Uani 1 1 d . . .
Cl22 Cl 1.5870(2) 0.85870(14) 0.66372(8) 0.0391(5) Uani 1 1 d . . .
Cl23 Cl 1.5495(3) 0.94667(18) 0.55755(9) 0.0565(7) Uani 1 1 d . . .
Cl24 Cl 1.7408(3) 0.8884(2) 0.47779(8) 0.0726(9) Uani 1 1 d . . .
Cl25 Cl 1.9758(3) 0.7437(2) 0.50532(9) 0.0718(9) Uani 1 1 d . . .
Cl26 Cl 2.0180(3) 0.65629(17) 0.61141(10) 0.0564(7) Uani 1 1 d . . .
Cl32 Cl 1.7999(2) 0.48674(17) 0.51845(8) 0.0475(6) Uani 1 1 d . . .
Cl33 Cl 1.7442(3) 0.57749(18) 0.41398(8) 0.0556(7) Uani 1 1 d . . .
Cl34 Cl 1.5232(3) 0.73471(18) 0.39476(8) 0.0606(7) Uani 1 1 d . . .
Cl35 Cl 1.3404(3) 0.78605(17) 0.47831(8) 0.0546(7) Uani 1 1 d . . .
Cl36 Cl 1.3771(2) 0.68642(16) 0.58037(7) 0.0420(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'
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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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
O1 Bi1 S3 88.96(13) . . ?
O1 Bi1 S2 88.73(13) . . ?
S3 Bi1 S2 83.15(7) . . ?
O1 Bi1 S1 174.65(14) . . ?
S3 Bi1 S1 86.19(7) . . ?
S2 Bi1 S1 92.93(7) . . ?
O1 Bi1 O2 75.79(18) . . ?
S3 Bi1 O2 93.30(14) . . ?
S2 Bi1 O2 164.20(14) . . ?
S1 Bi1 O2 102.22(14) . . ?
C11 S3 Bi1 103.5(2) . . ?
C21 S2 Bi1 96.3(3) . . ?
C31 S1 Bi1 112.6(3) . . ?
O1 C1 N1 126.3(8) . . ?
O2 C4 N2 125.9(8) . . ?
C12 C11 C16 117.2(6) . . ?
C12 C11 S3 121.5(6) . . ?
C16 C11 S3 121.1(6) . . ?
C11 C12 C13 121.2(6) . . ?
C11 C12 Cl12 119.5(6) . . ?
C13 C12 Cl12 119.3(6) . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 Cl13 120.2(6) . . ?
C12 C13 Cl13 119.7(6) . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 Cl14 119.6(6) . . ?
C13 C14 Cl14 120.0(6) . . ?
C14 C15 C16 119.9(7) . . ?
C14 C15 Cl15 120.7(6) . . ?
C16 C15 Cl15 119.4(7) . . ?
C15 C16 C11 121.2(7) . . ?
C15 C16 Cl16 119.5(6) . . ?
C11 C16 Cl16 119.3(6) . . ?
C26 C21 C22 117.8(7) . . ?
C26 C21 S2 120.4(7) . . ?
C22 C21 S2 121.7(6) . . ?
C23 C22 C21 122.4(8) . . ?
C23 C22 Cl22 118.2(7) . . ?
C21 C22 Cl22 119.5(6) . . ?
C22 C23 C24 118.2(8) . . ?
C22 C23 Cl23 120.9(7) . . ?
C24 C23 Cl23 120.9(7) . . ?
C25 C24 C23 120.1(8) . . ?
C25 C24 Cl24 121.2(7) . . ?
C23 C24 Cl24 118.7(8) . . ?
C24 C25 C26 121.1(8) . . ?
C24 C25 Cl25 119.4(7) . . ?
C26 C25 Cl25 119.5(8) . . ?
C25 C26 C21 120.4(8) . . ?
C25 C26 Cl26 119.8(7) . . ?
C21 C26 Cl26 119.8(7) . . ?
C32 C31 C36 116.4(7) . . ?
C32 C31 S1 118.4(6) . . ?
C36 C31 S1 125.2(6) . . ?
C33 C32 C31 121.4(8) . . ?
C33 C32 Cl32 118.7(6) . . ?
C31 C32 Cl32 119.8(6) . . ?
C32 C33 C34 120.5(7) . . ?
C32 C33 Cl33 119.4(7) . . ?
C34 C33 Cl33 120.1(6) . . ?
C35 C34 C33 120.1(7) . . ?
C35 C34 Cl34 120.0(7) . . ?
C33 C34 Cl34 119.8(6) . . ?
C34 C35 C36 118.8(8) . . ?
C34 C35 Cl35 120.6(6) . . ?
C36 C35 Cl35 120.5(6) . . ?
C31 C36 C35 122.6(7) . . ?
C31 C36 Cl36 120.4(6) . . ?
C35 C36 Cl36 117.0(6) . . ?
C1 N1 C2 123.6(9) . . ?
C1 N1 C3 118.0(8) . . ?
C2 N1 C3 118.3(8) . . ?
C4 N2 C5 123.4(8) . . ?
C4 N2 C6 118.5(7) . . ?
C5 N2 C6 118.1(7) . . ?
C1 O1 Bi1 133.5(5) . . ?
C4 O2 Bi1 122.2(5) . . ?
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 O1 2.577(5) . ?
Bi1 S3 2.581(2) . ?
Bi1 S2 2.634(2) . ?
Bi1 S1 2.661(2) . ?
Bi1 O2 2.664(6) . ?
S3 C11 1.761(7) . ?
S2 C21 1.776(8) . ?
S1 C31 1.755(7) . ?
C1 O1 1.223(9) . ?
C1 N1 1.305(10) . ?
C2 N1 1.428(10) . ?
C3 N1 1.448(12) . ?
C4 O2 1.218(9) . ?
C4 N2 1.323(10) . ?
C5 N2 1.438(10) . ?
C6 N2 1.463(10) . ?
C11 C12 1.399(10) . ?
C11 C16 1.427(10) . ?
C12 C13 1.406(10) . ?
C12 Cl12 1.713(7) . ?
C13 C14 1.385(10) . ?
C13 Cl13 1.724(8) . ?
C14 C15 1.383(11) . ?
C14 Cl14 1.716(8) . ?
C15 C16 1.398(10) . ?
C15 Cl15 1.714(8) . ?
C16 Cl16 1.721(8) . ?
C21 C26 1.397(11) . ?
C21 C22 1.402(11) . ?
C22 C23 1.391(10) . ?
C22 Cl22 1.739(8) . ?
C23 C24 1.400(12) . ?
C23 Cl23 1.707(9) . ?
C24 C25 1.382(13) . ?
C24 Cl24 1.715(8) . ?
C25 C26 1.385(11) . ?
C25 Cl25 1.719(9) . ?
C26 Cl26 1.717(9) . ?
C31 C32 1.399(10) . ?
C31 C36 1.400(10) . ?
C32 C33 1.390(10) . ?
C32 Cl32 1.722(8) . ?
C33 C34 1.395(12) . ?
C33 Cl33 1.739(8) . ?
C34 C35 1.362(11) . ?
C34 Cl34 1.729(8) . ?
C35 C36 1.417(10) . ?
C35 Cl35 1.705(9) . ?
C36 Cl36 1.729(7) . ?
