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_7241526
_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         'Br10 Pb3, 2(C6 H18 N2)'
_chemical_formula_sum            'C12 H36 Br10 N4 Pb3'
_chemical_formula_weight         1657.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-12-30
_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                 116.7445(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3799(8)
_cell_length_b                   14.9895(11)
_cell_length_c                   11.4899(8)
_cell_measurement_reflns_used    5573
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.41
_cell_volume                     1750.3(2)
_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)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9423
_diffrn_measured_fraction_theta_max 0.9382
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20582
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.820
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.1441
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.8100
_refine_diff_density_min         -2.5603
_refine_diff_density_rms         0.5293
_refine_ls_d_res_high            0.7359
_refine_ls_d_res_low             9.7360
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.9785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26
_refine_ls_number_parameters     137
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9785
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1089P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_gt                3224
_reflns_number_total             4330
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ce01457e2.cif
_cod_data_source_block           Com-3
_cod_depositor_comments
'Adding full bibliography for 7241525--7241527.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7241526
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C6(H6a,H6b)
2.c Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C4(H4a,H4b,H4c), C3(H3a,H3b,H3c), C8(H8a,H8b,H8c)
;
_olex2_submission_special_instructions 'No special instructions were received'