Structural and optoelectronic properties of quasi-1D hybrid 3-halogenopyridinium lead bromides.
Selivanov, N. I.; Kevorkyants, R.; Emeline, A. V.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2232–2241; doi:10.1039/d5dt02637g

data_7720405
_publ_section_title
;
 Structural and optoelectronic properties of quasi-1D hybrid
 3-halogenopyridinium lead bromides.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2232
_journal_page_last               2241
_journal_paper_doi               10.1039/d5dt02637g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'Br3 Pb, C5 H5 I N'
_chemical_formula_sum            'C5 H5 Br3 I N Pb'
_chemical_formula_weight         652.92
_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             2024-10-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-03 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.349(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6254(4)
_cell_length_b                   8.0836(3)
_cell_length_c                   15.7786(7)
_cell_measurement_reflns_used    6454
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      37.5820
_cell_measurement_theta_min      3.3530
_cell_volume                     1183.91(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/6 (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     53.00  95.00   0.50    5.00    --   23.84  12.00 116.00   84
  2  \w    -37.00 -12.00   0.50    5.00    --   23.84 -12.00 -55.00   50
  3  \w    -99.00 -16.00   0.50    5.00    --  -25.09 -12.00 -55.00  166
  4  \w    -24.00  44.00   0.50    5.00    --  -25.09  12.00 116.00  136
  5  \w     39.00  76.00   0.50    5.00    --   23.84-178.00 -90.00   74
  6  \w     67.00  92.00   0.50    5.00    --   23.84 178.00 -60.00   50
  7  \w     39.00  95.00   0.50    5.00    --   23.84-178.00  60.00  112
  8  \w    -71.00  -5.00   0.50    5.00    --  -25.09 -77.00-180.00  132
  9  \w    -64.00 -18.50   0.50    5.00    --  -25.09 -57.00-120.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0693531000
_diffrn_orient_matrix_UB_12      0.0119058000
_diffrn_orient_matrix_UB_13      0.0290596000
_diffrn_orient_matrix_UB_21      -0.0312701000
_diffrn_orient_matrix_UB_22      0.0065733000
_diffrn_orient_matrix_UB_23      0.0358195000
_diffrn_orient_matrix_UB_31      0.0071405000
_diffrn_orient_matrix_UB_32      -0.0867103000
_diffrn_orient_matrix_UB_33      0.0066871000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.096
_diffrn_reflns_theta_min         3.342
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    26.931
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.038
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.663
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.00112(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3624
_reflns_number_total             5950
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02637g2.cif
_cod_data_source_block           3-ipy-pbbr3
_cod_database_code               7720405
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Pb1 Br3 I1 C5 N1 H5'
_chemical_oxdiff_usercomment     296K
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), N1(H1A), C3(H3), C4(H4), C5(H5)
;
_shelx_res_checksum              66133
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.407
_oxdiff_exptl_absorpt_empirical_full_min 0.523