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_7717983
_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_sum            'C6 H7 Br4 N Pb'
_chemical_formula_weight         619.96
_chemical_name_common            (3-BrCH2pyH)PbBr3
_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_method           SHELXL-2018/3
_audit_update_record
;
2024-11-30 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.675(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3364(3)
_cell_length_b                   19.7860(15)
_cell_length_c                   14.1395(11)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.502
_cell_measurement_theta_min      2.514
_cell_volume                     1210.67(16)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX5
_computing_data_reduction        APEX3
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0453
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11966
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.773
_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    27.090
_exptl_absorpt_correction_T_max  0.3220
_exptl_absorpt_correction_T_min  0.2070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.401
_exptl_crystal_description       'elongated needle'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.054
_refine_diff_density_max         3.440
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0791P)^2^+29.5929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2120
_reflns_number_total             2379
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02158d2.cif
_cod_data_source_block           3-bromomethylpyridinePbBr3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717981--7717983.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717983
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.207
_shelx_estimated_absorpt_t_max   0.322
_shelx_res_checksum              71559
_shelx_hkl_checksum              32630