Antimony <i>vs.</i> bismuth: structural differences in Cat{[MCl<sub>5</sub>](I<sub>2</sub>)} halogen bond-linked supramolecular complexes.
Korobeynikov, Nikita A.; Usoltsev, Andrey N.; Sokolov, Maxim N.; Novikov, Alexander S.; Adonin, Sergey A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10294–10303; doi:10.1039/d5dt00697j

data_7718798
_publ_section_title
;
 Antimony <i>vs.</i> bismuth: structural differences in
 Cat{[MCl<sub>5</sub>](I<sub>2</sub>)} halogen bond-linked supramolecular
 complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10294
_journal_page_last               10303
_journal_paper_doi               10.1039/d5dt00697j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Bi Cl5, I2, C13 H16 N2'
_chemical_formula_sum            'C13 H16 Bi Cl5 I2 N2'
_chemical_formula_weight         840.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3756(3)
_cell_length_b                   18.7195(4)
_cell_length_c                   8.2348(2)
_cell_measurement_reflns_used    8998
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.72
_cell_volume                     2198.49(8)
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.428
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.435
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1349 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.5581.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00037(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+2.2265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5371
_reflns_number_total             6720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00697j2.cif
_cod_data_source_block           nk1224
_cod_depositor_comments
'Adding full bibliography for 7718795--7718800.cif.'
_cod_database_code               7718798
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.821
_shelx_estimated_absorpt_t_min   0.233
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C9(H9), C7(H7), C10(H10), C2(H2A), C6(H6), C1(H1A), C5(H5),
 C4(H4)
;
_shelx_res_checksum              94125
_shelx_hkl_checksum              15748
_olex2_submission_special_instructions 'No special instructions were received'