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_7703796
_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 Cl3 N2 Sb'
_chemical_formula_sum            'C12 H12 Cl3 N2 Sb'
_chemical_formula_weight         412.34
_chemical_name_common
;
Antimony chloride 1,2-Bis(4-pyridyl)ethane coordination polymer
;
_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                73.326(7)
_cell_angle_beta                 72.259(7)
_cell_angle_gamma                76.842(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9201(19)
_cell_length_b                   9.0385(18)
_cell_length_c                   9.896(2)
_cell_measurement_reflns_used    4029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.38
_cell_volume                     719.3(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 ver. 2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13412
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.801
_diffrn_reflns_theta_min         2.223
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.4299
_exptl_absorpt_correction_T_min  0.2576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.375
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0630P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2281
_reflns_number_total             3054
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00265h2.cif
_cod_data_source_block           alpha-1D-[Sb2Cl6(4-bpa)2]
_cod_depositor_comments
'Adding full bibliography for 7703794--7703809.cif.'
_cod_database_code               7703796
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.795
_shelx_estimated_absorpt_t_min   0.524
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C2(H2), C1(H1), C12(H12), C11(H11), C9(H9), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'