Sb- and Bi-based coordination polymers with N-donor ligands with and without lone-pair effects and their photoluminescence properties.
Sorg, Jens R.; Schneider, Tilman; Wohlfarth, Luise; Schäfer, Thomas C; Sedykh, Alexander; Müller-Buschbaum, Klaus; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4904–4913; doi:10.1039/d0dt00265h

data_7703803
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0218P)^2^+1.3076P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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'