#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:09:43 +0100 (Sat, 26 Mar 2016) $
#$Revision: 180378 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/20/47/7204791.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_7204791
loop_
_publ_author_name
'Charmant, Jonathan P. H.'
'Jahan, A. H. M. Monowar'
'Norman, Nicholas C.'
'Orpen, A. Guy'
'Podesta, Thomas J.'
_publ_section_title
;
 Coordination polymers formed by Bi(SC6F5)3 with multidentate
 polypyridyl ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              29
_journal_paper_doi               10.1039/b315176j
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C33 H19 Bi F15 N3 O S3'
_chemical_formula_weight         1063.67
_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                 97.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.968(2)
_cell_length_b                   16.616(4)
_cell_length_c                   24.746(7)
_cell_measurement_reflns_used    3784
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.5
_cell_volume                     3658.9(16)
_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_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω'
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23385
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.100
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0268P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                4908
_reflns_number_total             8376
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b315176j.txt
_cod_data_source_block           4
_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        3659.1(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7204791
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 0.87377(3) 0.841510(15) 0.807884(10) 0.02827(8) Uani 1 1 d . . .
S1 S 0.7941(2) 0.98278(11) 0.76522(7) 0.0403(5) Uani 1 1 d . . .
S3 S 0.6617(2) 0.87393(11) 0.86770(8) 0.0418(5) Uani 1 1 d . . .
S2 S 0.6638(2) 0.78268(11) 0.73431(8) 0.0417(5) Uani 1 1 d . . .
C1 C 1.1513(14) 0.8752(5) 0.7065(5) 0.102(5) Uani 1 1 d . . .
H1 H 1.0935 0.8487 0.6782 0.123 Uiso 1 1 calc R . .
C2 C 1.2847(17) 0.9279(6) 0.6378(4) 0.145(6) Uani 1 1 d . . .
H2A H 1.2092 0.9036 0.6120 0.217 Uiso 1 1 calc R . .
H2B H 1.3804 0.9037 0.6346 0.217 Uiso 1 1 calc R . .
H2C H 1.2895 0.9845 0.6306 0.217 Uiso 1 1 calc R . .
C3 C 1.3678(13) 0.9530(8) 0.7296(5) 0.138(5) Uani 1 1 d . . .
H3A H 1.3429 0.9446 0.7658 0.208 Uiso 1 1 calc R . .
H3B H 1.3737 1.0097 0.7227 0.208 Uiso 1 1 calc R . .
H3C H 1.4629 0.9283 0.7261 0.208 Uiso 1 1 calc R . .
C11 C 0.9264(8) 1.0507(4) 0.7975(3) 0.0316(17) Uani 1 1 d . . .
C12 C 0.9216(8) 1.0777(4) 0.8503(3) 0.0329(17) Uani 1 1 d . . .
C13 C 1.0186(9) 1.1336(4) 0.8758(3) 0.044(2) Uani 1 1 d . . .
C14 C 1.1241(9) 1.1679(5) 0.8467(4) 0.051(2) Uani 1 1 d . . .
C15 C 1.1353(8) 1.1430(4) 0.7945(3) 0.0412(19) Uani 1 1 d . . .
C16 C 1.0344(8) 1.0855(4) 0.7705(3) 0.0385(18) Uani 1 1 d . . .
C21 C 0.6025(9) 0.7842(4) 0.8961(3) 0.0351(18) Uani 1 1 d . . .
C22 C 0.6645(10) 0.7568(5) 0.9464(3) 0.053(2) Uani 1 1 d . . .
C23 C 0.6125(11) 0.6895(6) 0.9699(3) 0.063(3) Uani 1 1 d . . .
C24 C 0.4940(13) 0.6467(5) 0.9438(4) 0.068(3) Uani 1 1 d . . .
C25 C 0.4258(10) 0.6737(5) 0.8939(4) 0.057(2) Uani 1 1 d . . .
C26 C 0.4799(9) 0.7412(4) 0.8710(3) 0.043(2) Uani 1 1 d . . .
C31 C 0.7731(8) 0.7540(4) 0.6832(3) 0.0371(18) Uani 1 1 d . . .
C32 C 0.8778(8) 0.6927(4) 0.6895(3) 0.0360(18) Uani 1 1 d . . .
C33 C 0.9529(8) 0.6655(5) 0.6476(3) 0.0446(19) Uani 1 1 d . . .
C34 C 0.9280(10) 0.7016(6) 0.5976(3) 0.055(2) Uani 1 1 d . . .
C35 C 0.8304(10) 0.7649(6) 0.5903(3) 0.058(2) Uani 1 1 d . . .
C36 C 0.7544(9) 0.7898(5) 0.6325(3) 0.048(2) Uani 1 1 d . . .
C101 C 1.0021(10) 0.7004(4) 0.9096(3) 0.053(2) Uani 1 1 d . . .
H10A H 1.0576 0.7473 0.9169 0.063 Uiso 1 1 calc R . .
C102 C 1.0265(11) 0.6366(4) 0.9463(3) 0.064(3) Uani 1 1 d . . .
H10B H 1.0977 0.6411 0.9768 0.077 Uiso 1 1 calc R . .
C103 C 0.9450(11) 0.5674(4) 0.9369(3) 0.061(3) Uani 1 1 d . . .
C104 C 0.8446(10) 0.5644(4) 0.8905(3) 0.048(2) Uani 1 1 d . . .
H10C H 0.7881 0.5181 0.8822 0.057 Uiso 1 1 calc R . .
C105 C 0.8268(9) 0.6298(4) 0.8557(3) 0.043(2) Uani 1 1 d . . .
H10D H 0.7578 0.6262 0.8245 0.052 Uiso 1 1 calc R . .
C106 C 0.9621(16) 0.4975(6) 0.9756(3) 0.124(5) Uani 1 1 d . . .
H10E H 0.8614 0.4801 0.9805 0.149 Uiso 1 1 calc R . .
H10F H 1.0070 0.4541 0.9569 0.149 Uiso 1 1 calc R . .
C301 C 1.0549(9) 0.9196(5) 0.9401(3) 0.053(2) Uani 1 1 d . . .
H30A H 0.9622 0.9072 0.9512 0.064 Uiso 1 1 calc R . .
C302 C 1.1645(9) 0.9487(5) 0.9773(3) 0.055(2) Uani 1 1 d . . .
H30B H 1.1464 0.9539 1.0134 0.066 Uiso 1 1 calc R . .
C303 C 1.3008(9) 0.9706(4) 0.9633(3) 0.0408(19) Uani 1 1 d . . .
C304 C 1.3199(9) 0.9578(4) 0.9102(3) 0.050(2) Uani 1 1 d . . .
H30C H 1.4105 0.9712 0.8979 0.060 Uiso 1 1 calc R . .
C305 C 1.2071(9) 0.9257(4) 0.8754(3) 0.043(2) Uani 1 1 d . . .
H30D H 1.2252 0.9156 0.8398 0.052 Uiso 1 1 calc R . .
C306 C 1.4196(8) 1.0064(5) 1.0051(3) 0.055(2) Uani 1 1 d . . .
H30E H 1.4018 1.0639 1.0069 0.065 Uiso 1 1 calc R . .
H30F H 1.4072 0.9839 1.0404 0.065 Uiso 1 1 calc R . .
N1 N 0.9043(7) 0.6976(4) 0.8652(2) 0.0422(16) Uani 1 1 d . . .
N2 N 1.0738(7) 0.9080(3) 0.8887(2) 0.0395(15) Uani 1 1 d . . .
N3 N 1.2491(9) 0.9162(4) 0.6893(3) 0.057(2) Uani 1 1 d . . .
F12 F 0.8177(5) 1.0470(2) 0.88000(16) 0.0442(11) Uani 1 1 d . . .
F13 F 1.0084(5) 1.1577(3) 0.92659(18) 0.0610(12) Uani 1 1 d . . .
F14 F 1.2190(5) 1.2237(3) 0.87027(19) 0.0657(14) Uani 1 1 d . . .
F15 F 1.2378(5) 1.1764(3) 0.76616(19) 0.0686(15) Uani 1 1 d . . .
F16 F 1.0451(5) 1.0657(2) 0.71827(17) 0.0532(12) Uani 1 1 d . . .
F22 F 0.7780(6) 0.7957(3) 0.97485(18) 0.0701(15) Uani 1 1 d . . .
F23 F 0.6752(7) 0.6624(4) 1.0180(2) 0.104(2) Uani 1 1 d . . .
F24 F 0.4394(8) 0.5802(3) 0.9649(2) 0.107(2) Uani 1 1 d . . .
F25 F 0.3064(6) 0.6331(3) 0.8673(2) 0.0912(19) Uani 1 1 d . . .
F26 F 0.4114(5) 0.7655(3) 0.82310(18) 0.0625(14) Uani 1 1 d . . .
F32 F 0.9072(5) 0.6563(3) 0.73759(16) 0.0540(11) Uani 1 1 d . . .
F33 F 1.0487(5) 0.6037(3) 0.6551(2) 0.0661(14) Uani 1 1 d . . .
F34 F 1.0018(6) 0.6763(3) 0.55652(18) 0.0863(18) Uani 1 1 d . . .
F35 F 0.8045(6) 0.8004(4) 0.5411(2) 0.104(2) Uani 1 1 d . . .
F36 F 0.6553(6) 0.8510(3) 0.62187(19) 0.0768(15) Uani 1 1 d . . .
O1 O 1.1096(7) 0.8598(4) 0.7488(3) 0.078(2) 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'
O O 0.0106 0.0060 '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 82.12(6) . . ?
S3 Bi1 S2 87.70(7) . . ?
S1 Bi1 S2 85.34(7) . . ?
S3 Bi1 O1 161.48(14) . . ?
S1 Bi1 O1 82.90(14) . . ?
S2 Bi1 O1 101.86(15) . . ?
S3 Bi1 N2 87.70(14) . . ?
S1 Bi1 N2 93.07(13) . . ?
S2 Bi1 N2 175.30(13) . . ?
O1 Bi1 N2 82.3(2) . . ?
S3 Bi1 N1 85.43(14) . . ?
S1 Bi1 N1 167.48(14) . . ?
S2 Bi1 N1 92.89(15) . . ?
O1 Bi1 N1 109.58(18) . . ?
N2 Bi1 N1 87.71(18) . . ?
C11 S1 Bi1 104.8(2) . . ?
C21 S3 Bi1 109.3(2) . . ?
C31 S2 Bi1 100.5(2) . . ?
O1 C1 N3 138.2(13) . . ?
C16 C11 C12 115.4(7) . . ?
C16 C11 S1 121.8(6) . . ?
C12 C11 S1 122.6(6) . . ?
F12 C12 C13 116.4(7) . . ?
F12 C12 C11 119.5(6) . . ?
C13 C12 C11 124.1(7) . . ?
F13 C13 C12 121.5(7) . . ?
F13 C13 C14 119.9(7) . . ?
C12 C13 C14 118.5(7) . . ?
F14 C14 C15 120.0(8) . . ?
F14 C14 C13 119.9(8) . . ?
C15 C14 C13 120.1(7) . . ?
F15 C15 C14 120.1(7) . . ?
F15 C15 C16 120.7(7) . . ?
C14 C15 C16 119.1(7) . . ?
F16 C16 C11 120.2(7) . . ?
F16 C16 C15 117.1(7) . . ?
C11 C16 C15 122.7(7) . . ?
C22 C21 C26 116.2(7) . . ?
C22 C21 S3 122.3(6) . . ?
C26 C21 S3 121.3(6) . . ?
F22 C22 C23 116.8(8) . . ?
F22 C22 C21 121.0(7) . . ?
C23 C22 C21 122.2(9) . . ?
F23 C23 C22 121.9(10) . . ?
F23 C23 C24 117.5(9) . . ?
C22 C23 C24 120.6(9) . . ?
F24 C24 C23 122.9(10) . . ?
F24 C24 C25 118.3(10) . . ?
C23 C24 C25 118.8(8) . . ?
F25 C25 C26 120.2(9) . . ?
F25 C25 C24 120.2(8) . . ?
C26 C25 C24 119.6(9) . . ?
F26 C26 C25 118.0(8) . . ?
F26 C26 C21 119.6(7) . . ?
C25 C26 C21 122.5(8) . . ?
C36 C31 C32 115.2(7) . . ?
C36 C31 S2 121.4(6) . . ?
C32 C31 S2 123.4(6) . . ?
F32 C32 C33 117.5(7) . . ?
F32 C32 C31 119.5(7) . . ?
C33 C32 C31 123.0(7) . . ?
F33 C33 C34 119.5(7) . . ?
F33 C33 C32 120.8(7) . . ?
C34 C33 C32 119.7(8) . . ?
F34 C34 C35 120.6(8) . . ?
F34 C34 C33 120.3(8) . . ?
C35 C34 C33 119.1(8) . . ?
F35 C35 C34 119.4(8) . . ?
F35 C35 C36 120.4(9) . . ?
C34 C35 C36 120.1(8) . . ?
F36 C36 C35 117.0(7) . . ?
F36 C36 C31 120.2(7) . . ?
C35 C36 C31 122.8(8) . . ?
N1 C101 C102 123.4(8) . . ?
C103 C102 C101 119.5(8) . . ?
C102 C103 C104 117.0(7) . . ?
C102 C103 C106 122.2(8) . . ?
C104 C103 C106 120.7(8) . . ?
C103 C104 C105 120.4(7) . . ?
N1 C105 C104 122.6(7) . . ?
C106 C106 C103 122.5(11) 3_767 . ?
N2 C301 C302 122.7(8) . . ?
C301 C302 C303 121.4(7) . . ?
C302 C303 C304 115.4(7) . . ?
C302 C303 C306 120.6(7) . . ?
C304 C303 C306 123.9(7) . . ?
C305 C304 C303 120.1(7) . . ?
N2 C305 C304 124.0(7) . . ?
C306 C306 C303 115.9(8) 3_877 . ?
C101 N1 C105 117.1(7) . . ?
C101 N1 Bi1 114.2(5) . . ?
C105 N1 Bi1 128.5(5) . . ?
C305 N2 C301 116.1(7) . . ?
C305 N2 Bi1 116.1(5) . . ?
C301 N2 Bi1 127.6(5) . . ?
C1 N3 C2 131.5(11) . . ?
C1 N3 C3 118.4(10) . . ?
C2 N3 C3 109.5(10) . . ?
C1 O1 Bi1 148.0(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 2.607(2) . ?
Bi1 S1 2.6359(19) . ?
Bi1 S2 2.639(2) . ?
Bi1 O1 2.733(6) . ?
Bi1 N2 2.747(6) . ?
Bi1 N1 2.777(6) . ?
S1 C11 1.757(7) . ?
S3 C21 1.758(7) . ?
S2 C31 1.761(7) . ?
C1 O1 1.183(11) . ?
C1 N3 1.228(11) . ?
C2 N3 1.365(10) . ?
C3 N3 1.495(12) . ?
C11 C16 1.372(9) . ?
C11 C12 1.385(9) . ?
C12 F12 1.357(7) . ?
C12 C13 1.372(9) . ?
C13 F13 1.334(8) . ?
C13 C14 1.380(11) . ?
C14 F14 1.341(8) . ?
C14 C15 1.373(10) . ?
C15 F15 1.343(8) . ?
C15 C16 1.397(10) . ?
C16 F16 1.348(8) . ?
C21 C22 1.376(10) . ?
C21 C26 1.392(10) . ?
C22 F22 1.331(9) . ?
C22 C23 1.369(11) . ?
C23 F23 1.332(9) . ?
C23 C24 1.372(13) . ?
C24 F24 1.340(9) . ?
C24 C25 1.383(12) . ?
C25 F25 1.363(9) . ?
C25 C26 1.372(10) . ?
C26 F26 1.329(8) . ?
C31 C36 1.380(10) . ?
C31 C32 1.381(9) . ?
C32 F32 1.332(7) . ?
C32 C33 1.380(9) . ?
C33 F33 1.337(8) . ?
C33 C34 1.369(10) . ?
C34 F34 1.347(8) . ?
C34 C35 1.365(11) . ?
C35 F35 1.347(8) . ?
C35 C36 1.379(11) . ?
C36 F36 1.354(8) . ?
C101 N1 1.318(9) . ?
C101 C102 1.394(10) . ?
C102 C103 1.366(10) . ?
C103 C104 1.371(11) . ?
C103 C106 1.501(10) . ?
C104 C105 1.381(9) . ?
C105 N1 1.330(9) . ?
C106 C106 1.312(16) 3_767 ?
C301 N2 1.317(8) . ?
C301 C302 1.351(10) . ?
C302 C303 1.361(10) . ?
C303 C304 1.362(9) . ?
C303 C306 1.513(10) . ?
C304 C305 1.355(10) . ?
C305 N2 1.313(9) . ?
C306 C306 1.509(14) 3_877 ?
