Effect of ring substituent position on the structural and optoelectronic properties of novel quasi low-dimensional hybrid 2-, 3-, and 4-(bromomethyl)pyridinium lead bromides.
Chaplygina, D. A.; Patrusheva, O. V.; Chen, C.; Shtareva, A. V.; Stoumpos, C. C.; Kevorkyants, R.; Emeline, A. V.; Shtarev, D. S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 4608–4618; doi:10.1039/d4dt02158d

data_7717981
_publ_section_title
;
 Effect of ring substituent position on the structural and optoelectronic
 properties of novel quasi low-dimensional hybrid 2-, 3-, and
 4-(bromomethyl)pyridinium lead bromides.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4608
_journal_page_last               4618
_journal_paper_doi               10.1039/d4dt02158d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br5 Pb2, C6 H7 Br N'
_chemical_formula_sum            'C6 H7 Br6 N Pb2'
_chemical_formula_weight         986.9
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_update_record
;
2024-11-30 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.1340(5)
_cell_length_b                   8.4626(3)
_cell_length_c                   21.4906(6)
_cell_measurement_reflns_used    11186
_cell_measurement_temperature    173
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      2.23
_cell_volume                     3116.10(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       APEX5
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    VESTA
_computing_structure_refinement  jana2006
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2267
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41900
_diffrn_reflns_theta_full        31.54
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.9
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    36.942
_exptl_absorpt_correction_T_max  0.094
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.2074
_exptl_crystal_description       block
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.085
_refine_diff_density_max         4.21
_refine_diff_density_min         -4.63
_refine_ls_extinction_coef       7200(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.60
_refine_ls_goodness_of_fit_ref   2.36
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    28
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.0146
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                2321
_reflns_number_total             2806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d4dt02158d2.cif
_cod_data_source_block           2-bromomethylpyridiniumPb2Br5
_cod_depositor_comments
'Adding full bibliography for 7717981--7717983.cif.'
_cod_original_sg_symbol_Hall     '-P -2xab;-2ybc;-2zac'
_cod_database_code               7717981