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_7709715
_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 H46 Br5 O P2 Sb'
_chemical_formula_weight         1150.03
_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
_cell_angle_beta                 120.949(8)
_cell_angle_gamma                90
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_cell_length_b                   16.6933(16)
_cell_length_c                   13.6310(12)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6990
_cell_measurement_theta_min      3.3660
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_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'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.828
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.828
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12260
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.828
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_diffrn_reflns_theta_max         29.783
_diffrn_reflns_theta_min         2.440
_exptl_absorpt_coefficient_mu    5.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27236
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
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_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00106(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5226
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0435
_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
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0903
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3534
_reflns_number_total             5226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04374a2.cif
_cod_data_source_block           x_CCDC1
_cod_original_cell_volume        4404.4(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709715
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.144
_shelx_estimated_absorpt_t_max   0.227
_shelx_res_checksum              65581