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_7241527
_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_moiety         '0.5(Br20 Pb6), 2(C5 H16 N2)'
_chemical_formula_sum            'C10 H32 Br10 N4 Pb3'
_chemical_formula_weight         1629.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2020-08-08 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.5690(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.368(3)
_cell_length_b                   8.0895(12)
_cell_length_c                   22.524(3)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.27
_cell_volume                     3375.2(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19091
_diffrn_reflns_theta_full        27.2977
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    26.776
_exptl_absorpt_correction_T_max  0.0485
_exptl_absorpt_correction_T_min  0.0348
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.2057
_exptl_crystal_description       prism
_exptl_crystal_F_000             2822.3232
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.7670
_refine_diff_density_min         -2.9860
_refine_diff_density_rms         0.4515
_refine_ls_d_res_high            0.7749
_refine_ls_d_res_low             10.2422
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0423
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0423
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0675P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1207
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -26
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                2876
_reflns_number_total             3740
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce01457e2.cif
_cod_data_source_block           Com-2-[DMPrDA]2Pb3Br10
_cod_depositor_comments
'Adding full bibliography for 7241525--7241527.cif.'
_cod_original_cell_volume        3375.2(9)
_cod_database_code               7241527
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), N1(H1a,H1b), C5(H5a,H5b), C3(H3a,H3b), C2(H2c,H2d)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C1(H1c,H1d,H1e)
;
_olex2_submission_special_instructions 'No special instructions were received'