#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:31:17 +0100 (dom 17 de nov de 2019) $
#$Revision: 229885 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/61/7046107.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_7046107
loop_
_publ_author_name
'Sorg, Jens R.'
'Wehner, Tobias'
'Matthes, Philipp R.'
'Sure, Rebecca'
'Grimme, Stefan'
'Heine, Johanna'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Bismuth as a versatile cation for luminescence in coordination polymers
 from BiX₃/4,4'-bipy: understanding of photophysics by quantum
 chemical calculations and structural parallels to lanthanides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7669
_journal_page_last               7681
_journal_paper_doi               10.1039/c8dt00642c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C10 H8 Bi Cl3 N2'
_chemical_formula_sum            'C10 H8 Bi Cl3 N2'
_chemical_formula_weight         471.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2018-03-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-03-28 deposited with the CCDC.
2018-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.732(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0218(9)
_cell_length_b                   24.140(2)
_cell_length_c                   11.8811(10)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.079
_cell_measurement_theta_min      2.375
_cell_volume                     2631.3(4)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1574
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30068
_diffrn_reflns_theta_full        30.1169
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    13.982
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1484 before and 0.0428 after correction.
The Ratio of minimum to maximum transmission is 0.5558.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.3804
_exptl_crystal_description       block
_exptl_crystal_F_000             1701.8954
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.8475
_refine_diff_density_min         -3.6787
_refine_diff_density_rms         0.3866
_refine_ls_d_res_high            0.7082
_refine_ls_d_res_low             12.0701
_refine_ls_goodness_of_fit_ref   1.0620
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0620
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3497
_reflns_number_total             3869
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt00642c2.cif
_cod_data_source_block           compound1a
_cod_depositor_comments
'Adding full bibliography for 7046099--7046109.cif.'
_cod_database_code               7046107
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C4(H4), C9(H9), C2(H2), C1(H1), C6(H6), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Bi1 Bi 0.163984(16) 0.121755(6) 0.180370(13) 0.01519(8) Uani 1.000000 1 . . .
Cl3 Cl 0.0 0.03933(8) 0.25 0.0305(4) Uani 1.000000 2 S T P
Cl2 Cl 0.0 0.20318(7) 0.25 0.0232(3) Uani 1.000000 2 S T P
Cl1 Cl 0.28386(14) 0.20450(5) 0.13108(12) 0.0276(3) Uani 1.000000 1 . . .
Cl4 Cl 0.29813(16) 0.05006(6) 0.10818(14) 0.0349(3) Uani 1.000000 1 . . .
C8 C 0.7145(6) 0.12365(17) 0.7480(5) 0.0169(9) Uani 1.000000 1 . . .
C3 C 0.5868(6) 0.12336(17) 0.6302(4) 0.0163(9) Uani 1.000000 1 . . .
C7 C 0.7518(5) 0.1707(2) 0.8244(4) 0.0222(10) Uani 1.000000 1 . . .
H7 H 0.6934(5) 0.2032(2) 0.8013(4) 0.0266(12) Uiso 1.000000 1 R . .
C5 C 0.3859(5) 0.0772(2) 0.4721(4) 0.0210(9) Uani 1.000000 1 . . .
H5 H 0.3279(5) 0.0450(2) 0.4431(4) 0.0252(11) Uiso 1.000000 1 R . .
C4 C 0.5007(5) 0.0762(2) 0.5882(4) 0.0224(9) Uani 1.000000 1 . . .
H4 H 0.5198(5) 0.0439(2) 0.6378(4) 0.0269(11) Uiso 1.000000 1 R . .
C9 C 0.8072(6) 0.0782(2) 0.7858(5) 0.0308(12) Uani 1.000000 1 . . .
H9 H 0.7873(6) 0.0459(2) 0.7359(5) 0.0369(15) Uiso 1.000000 1 R . .
C2 C 0.5486(5) 0.1706(2) 0.5566(4) 0.0207(9) Uani 1.000000 1 . . .
H2 H 0.6010(5) 0.2042(2) 0.5848(4) 0.0249(11) Uiso 1.000000 1 R . .
N1 N 0.3549(5) 0.12267(15) 0.3999(4) 0.0177(9) Uani 1.000000 1 . . .
N2 N 0.9618(6) 0.12457(15) 0.9690(5) 0.0229(10) Uani 1.000000 1 . . .
C1 C 0.4340(5) 0.1684(2) 0.4426(4) 0.0218(10) Uani 1.000000 1 . . .
H1 H 0.4105(5) 0.2006(2) 0.3926(4) 0.0262(12) Uiso 1.000000 1 R . .
C6 C 0.8741(6) 0.1691(2) 0.9329(4) 0.0277(11) Uani 1.000000 1 . . .
H6 H 0.8976(6) 0.2008(2) 0.9846(4) 0.0332(14) Uiso 1.000000 1 R . .
C10 C 0.9283(6) 0.0800(2) 0.8961(5) 0.0299(12) Uani 1.000000 1 . . .
H10 H 0.9898(6) 0.0484(2) 0.9209(5) 0.0359(15) Uiso 1.000000 1 R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Bi -3.98376 10.58997 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370
48.00930 13.5782003403
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
Cl2 Bi1 Cl3 86.12(4) . .
Cl1 Bi1 Cl3 170.75(4) . .
Cl1 Bi1 Cl2 84.63(4) . .
Cl4 Bi1 Cl3 93.80(5) . .
Cl4 Bi1 Cl2 177.10(3) . .
Cl4 Bi1 Cl1 95.45(5) . .
N1 Bi1 Cl3 89.56(10) . .
N1 Bi1 Cl2 88.88(10) . .
N1 Bi1 Cl1 89.95(10) . .
N1 Bi1 Cl4 94.02(11) . .
N2 Bi1 Cl3 88.98(12) 1_454 .
N2 Bi1 Cl2 86.85(11) 1_454 .
N2 Bi1 Cl1 90.82(11) 1_454 .
N2 Bi1 Cl4 90.25(11) 1_454 .
N2 Bi1 N1 175.57(14) 1_454 .
Bi1 Cl3 Bi1 93.53(5) 2 .
Bi1 Cl2 Bi1 94.23(5) 2 .
C7 C8 C3 121.4(4) . .
C9 C8 C3 121.1(4) . .
C9 C8 C7 117.4(5) . .
C4 C3 C8 121.4(4) . .
C2 C3 C8 120.5(4) . .
C2 C3 C4 118.0(4) . .
C6 C7 C8 119.1(4) . .
N1 C5 C4 122.0(4) . .
C5 C4 C3 118.9(4) . .
C10 C9 C8 119.9(5) . .
C1 C2 C3 119.5(4) . .
C5 N1 Bi1 122.1(3) . .
C1 N1 Bi1 119.0(3) . .
C1 N1 C5 118.7(4) . .
C6 N2 Bi1 120.0(3) . 1_656
C10 N2 Bi1 121.1(3) . 1_656
C10 N2 C6 118.4(5) . .
N1 C1 C2 122.6(4) . .
N2 C6 C7 122.8(5) . .
N2 C10 C9 122.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 Cl3 2.9050(13) .
Bi1 Cl2 2.8885(12) .
Bi1 Cl1 2.5184(13) .
Bi1 Cl4 2.5429(13) .
Bi1 N1 2.539(4) .
Bi1 N2 2.514(5) 1_454
C8 C3 1.469(8) .
C8 C7 1.408(6) .
C8 C9 1.390(6) .
C3 C4 1.394(6) .
C3 C2 1.394(6) .
C7 C6 1.377(6) .
C5 C4 1.396(6) .
C5 N1 1.350(6) .
C9 C10 1.383(6) .
C2 C1 1.380(5) .
N1 C1 1.334(6) .
N2 C6 1.345(6) .
N2 C10 1.337(6) .
