#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:27:15 +0300 (Tue, 05 May 2020) $
#$Revision: 251651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703803.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_7703803
loop_
_publ_author_name
'Sorg, Jens R.'
'Schneider, Tilman'
'Wohlfarth, Luise'
'Schäfer, Thomas C'
'Sedykh, Alexander'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Sb- and Bi-based coordination polymers with N-donor ligands with and
 without lone-pair effects and their photoluminescence properties.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4904
_journal_page_last               4913
_journal_paper_doi               10.1039/d0dt00265h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H12 Bi I3 N2'
_chemical_formula_sum            'C12 H12 Bi I3 N2'
_chemical_formula_weight         773.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                66.722(2)
_cell_angle_beta                 73.097(2)
_cell_angle_gamma                84.010(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2174(7)
_cell_length_b                   9.8640(8)
_cell_length_c                   11.0619(8)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.25
_cell_volume                     883.91(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.221
_diffrn_reflns_theta_min         2.083
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.200
_exptl_absorpt_correction_T_max  0.430171
_exptl_absorpt_correction_T_min  0.215626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 70615 reflections, Rint = 0.0744
 (43182 with I > 3sig(I), Rint = 0.0668)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.908
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0218P)²+1.3076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3679
_reflns_number_total             3941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00265h2.cif
_cod_data_source_block           1D-[Bi2I6(4-bpa)2]
_cod_depositor_comments
'Adding full bibliography for 7703794--7703809.cif.'
_cod_database_code               7703803
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.448
_shelx_estimated_absorpt_t_min   0.232
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.4759(8)
 0.5241(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C5(H5), C12(H12), C4(H4), C11(H11), C8(H8), C1(H1), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.06676(2) 0.05593(2) 0.26677(2) 0.02025(6) Uani 1 1 d . . . . .
I3 I 0.18558(5) -0.17460(4) 0.52357(4) 0.03539(10) Uani 1 1 d . . . . .
I1 I 0.29260(4) -0.06515(5) 0.09692(4) 0.03969(11) Uani 1 1 d . . . . .
I2 I -0.03567(5) 0.27220(5) 0.04315(4) 0.04035(11) Uani 1 1 d . . . . .
N2 N 0.8769(5) 0.8681(5) 0.3024(5) 0.0280(10) Uani 1 1 d . . . . .
N1 N 0.2613(5) 0.2450(5) 0.2278(5) 0.0293(10) Uani 1 1 d . . . . .
C6 C 0.5826(6) 0.5569(6) 0.1847(6) 0.0301(12) Uani 1 1 d . . . . .
H6A H 0.566531 0.656596 0.119581 0.036 Uiso 1 1 calc R . . . .
H6B H 0.687216 0.526817 0.150174 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6712(6) 0.6678(6) 0.3214(5) 0.0263(12) Uani 1 1 d . . . . .
C7 C 0.5626(6) 0.5611(6) 0.3249(6) 0.0303(12) Uani 1 1 d . . . . .
H7A H 0.457292 0.589940 0.359329 0.036 Uiso 1 1 calc R . . . .
H7B H 0.578447 0.461018 0.389531 0.036 Uiso 1 1 calc R . . . .
C9 C 0.6361(7) 0.8135(7) 0.2921(8) 0.0415(16) Uani 1 1 d . . . . .
H9 H 0.539494 0.848001 0.279203 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2270(7) 0.3863(7) 0.1966(8) 0.0433(17) Uani 1 1 d . . . . .
H5 H 0.128864 0.417465 0.185882 0.052 Uiso 1 1 calc R . . . .
C3 C 0.4711(7) 0.4495(6) 0.1939(6) 0.0301(13) Uani 1 1 d . . . . .
C12 C 0.9097(7) 0.7261(7) 0.3341(7) 0.0415(16) Uani 1 1 d . . . . .
H12 H 1.004827 0.693059 0.351641 0.050 Uiso 1 1 calc R . . . .
C4 C 0.3291(8) 0.4900(7) 0.1791(8) 0.0436(17) Uani 1 1 d . . . . .
H4 H 0.300297 0.590448 0.156484 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8114(7) 0.6246(7) 0.3426(8) 0.0417(16) Uani 1 1 d . . . . .
H11 H 0.840648 0.524417 0.363181 0.050 Uiso 1 1 calc R . . . .
C8 C 0.7411(7) 0.9099(7) 0.2815(8) 0.0460(17) Uani 1 1 d . . . . .
H8 H 0.715566 1.011221 0.258113 0.055 Uiso 1 1 calc R . . . .
C1 C 0.3990(8) 0.2036(7) 0.2423(9) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.425123 0.102522 0.264422 0.061 Uiso 1 1 calc R . . . .
C2 C 0.5061(8) 0.3028(7) 0.2263(9) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.603488 0.269331 0.237679 0.067 Uiso 1 1 calc R . . . .
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
I3 Bi1 I3 89.395(12) 2_556 . ?
I1 Bi1 I3 86.962(14) . . ?
I1 Bi1 I3 176.244(13) . 2_556 ?
I1 Bi1 I2 94.715(15) . . ?
I2 Bi1 I3 177.061(13) . . ?
I2 Bi1 I3 88.963(14) . 2_556 ?
N2 Bi1 I3 89.38(11) 1_445 2_556 ?
N2 Bi1 I3 90.94(11) 1_445 . ?
N2 Bi1 I1 89.77(11) 1_445 . ?
N2 Bi1 I2 91.48(11) 1_445 . ?
N2 Bi1 N1 179.14(15) 1_445 . ?
N1 Bi1 I3 91.46(11) . 2_556 ?
N1 Bi1 I3 89.24(11) . . ?
N1 Bi1 I1 89.41(11) . . ?
N1 Bi1 I2 88.36(11) . . ?
Bi1 I3 Bi1 90.605(12) 2_556 . ?
C12 N2 Bi1 122.2(4) . 1_665 ?
C12 N2 C8 117.0(5) . . ?
C8 N2 Bi1 120.6(4) . 1_665 ?
C5 N1 Bi1 121.2(4) . . ?
C5 N1 C1 118.0(5) . . ?
C1 N1 Bi1 120.7(4) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C3 C6 H6A 109.6 . . ?
C3 C6 H6B 109.6 . . ?
C3 C6 C7 110.3(5) . . ?
C9 C10 C7 121.2(5) . . ?
C9 C10 C11 117.0(5) . . ?
C11 C10 C7 121.8(5) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C10 C7 C6 112.5(5) . . ?
C10 C7 H7A 109.1 . . ?
C10 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.9(6) . . ?
C8 C9 H9 120.1 . . ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.2(6) . . ?
C4 C5 H5 118.9 . . ?
C4 C3 C6 122.4(5) . . ?
C4 C3 C2 116.9(5) . . ?
C2 C3 C6 120.5(5) . . ?
N2 C12 H12 118.6 . . ?
N2 C12 C11 122.7(6) . . ?
C11 C12 H12 118.6 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N2 C8 C9 123.1(6) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(6) . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
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 I3 3.2594(4) . ?
Bi1 I3 3.2557(5) 2_556 ?
Bi1 I1 2.8758(4) . ?
Bi1 I2 2.8858(4) . ?
Bi1 N2 2.520(4) 1_445 ?
Bi1 N1 2.548(4) . ?
N2 C12 1.328(7) . ?
N2 C8 1.332(8) . ?
N1 C5 1.324(8) . ?
N1 C1 1.327(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.525(8) . ?
C6 C3 1.507(7) . ?
C10 C7 1.509(7) . ?
C10 C9 1.368(8) . ?
C10 C11 1.375(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(8) . ?
C3 C4 1.365(8) . ?
C3 C2 1.373(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.377(8) . ?
C4 H4 0.9500 . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.388(9) . ?
C2 H2 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4759(8)
2 0.5241(8)
