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_7720406
_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 Br N'
_chemical_formula_sum            'C5 H5 Br4 N Pb'
_chemical_formula_weight         605.93
_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
_audit_creation_date             2024-10-03
_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                 104.490(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3638(3)
_cell_length_b                   8.0748(2)
_cell_length_c                   15.7895(7)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.3280
_cell_measurement_theta_min      3.3850
_cell_volume                     1155.88(7)
_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 0.997
_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     32.00  72.00   0.50    5.00    --   23.84-138.00-140.00   80
  2  \w    -70.00 -45.00   0.50    5.00    --  -25.09 132.00 104.00   50
  3  \w    -80.00 -52.00   0.50    5.00    --  -25.09 138.00 -78.00   56
  4  \w      1.00  97.00   0.50    5.00    --   23.84  77.00 120.00  192
  5  \w    -97.00 -71.00   0.50    5.00    --  -25.09 -77.00 -30.00   52
  6  \w    -90.00 -61.00   0.50    5.00    --  -25.09-178.00-150.00   58
  7  \w    -91.00 -41.00   0.50    5.00    --  -25.09-178.00 120.00  100
  8  \w    -88.00 -11.00   0.50    5.00    --  -25.09 -57.00 -90.00  154
  9  \w    -58.00  -4.00   0.50    5.00    --  -25.09 -77.00 -30.00  108
 10  \w    -97.00 -72.00   0.50    5.00    --  -25.09 -77.00  90.00   50
 11  \w    -30.00  -5.00   0.50    5.00    --  -25.09 -77.00  90.00   50
;
_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      0.0711906000
_diffrn_orient_matrix_UB_12      0.0295843000
_diffrn_orient_matrix_UB_13      0.0214387000
_diffrn_orient_matrix_UB_21      -0.0258818000
_diffrn_orient_matrix_UB_22      0.0827164000
_diffrn_orient_matrix_UB_23      -0.0068187000
_diffrn_orient_matrix_UB_31      -0.0196409000
_diffrn_orient_matrix_UB_32      -0.0017529000
_diffrn_orient_matrix_UB_33      0.0405470000
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    28.370
_exptl_absorpt_correction_T_max  0.348
_exptl_absorpt_correction_T_min  0.037
_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    3.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00051(11)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0275
_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^)+(0.0253P)^2^+2.9968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2308
_reflns_number_total             2647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02637g2.cif
_cod_data_source_block           3-brpy-pbbr3
_cod_original_cell_volume        1155.88(8)
_cod_database_code               7720406
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Pb1 Br4 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              7275
_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 1.723
_oxdiff_exptl_absorpt_empirical_full_min 0.726