Organic cations directed 1D [Pb3Br10]4− chains: syntheses, crystal structures, and photoluminescence properties
Jing, Chang-Qing; Li, Jing-Zhao; Xu, Te; Jiang, Kuan; Zhao, Xue-Jie; Wu, Yu-Fang; Xue, Nian-Ting; Jing, Zhi-Hong; Lei, Xiao-Wu; CrystEngComm 23 (2021) 292–298; doi:10.1039/D0CE01457E

data_7241525
_publ_section_title
;
 Organic cations directed 1D [Pb3Br10]4&#x2212; chains: syntheses, crystal
 structures, and photoluminescence properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              292
_journal_page_last               298
_journal_paper_doi               10.1039/D0CE01457E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C14 H36 Br10 N4 O2 Pb3'
_chemical_formula_weight         1713.14
_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
;
2020-11-04 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.5478(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3186(13)
_cell_length_b                   15.9262(17)
_cell_length_c                   11.5922(13)
_cell_measurement_reflns_used    6453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.559
_cell_measurement_theta_min      2.048
_cell_volume                     1835.6(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21579
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.048
_exptl_absorpt_coefficient_mu    24.627
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    3.100
_exptl_crystal_description       prism
_exptl_crystal_F_000             1520
_refine_diff_density_max         2.360
_refine_diff_density_min         -3.344
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1674
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                3222
_reflns_number_total             4227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01457e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7241525--7241527.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241525
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              59756