Nearly one-fold enhancement in photoluminescence quantum yield for isostructural zero-dimensional hybrid antimony(iii) bromides by supramolecular interaction adjustments
Peng, Ying-Chen; Zhou, Sheng-Hua; Jin, Jian-Ce; Gu, Qi; Zhuang, Ting-Hui; Gong, Liao-Kuo; Wang, Ze-Ping; Du, Ke-Zhao; Huang, Xiao-Ying; Dalton Transactions  (2022) –; doi:10.1039/D1DT04374A

data_7709714
_publ_section_title
;
 Nearly one-fold enhancement in photoluminescence quantum yield for
 isostructural zero-dimensional hybrid antimony(iii) bromides by
 supramolecular interaction adjustments
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04374A
_journal_year                    2022
_chemical_formula_sum            'C42 H43 Br5 N P2 Sb'
_chemical_formula_weight         1145.01
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-13 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.9477(14)
_cell_length_c                   13.4634(12)
_cell_measurement_reflns_used    6273
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.6890
_cell_measurement_theta_min      3.0190
_cell_volume                     4435.8(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND. Version 4.6. Crystal Impact'
_computing_publication_material  'Microsoft Office 2018'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
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_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.815
_diffrn_reflns_theta_min         2.095
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.227
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19319
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.200
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_exptl_crystal_size_min          0.150
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_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+4.8069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             5748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04374a2.cif
_cod_data_source_block           x
_cod_original_cell_volume        4435.9(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709714
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.421
_shelx_estimated_absorpt_t_max   0.508
_shelx_res_checksum              47560