Modulating photophysical properties in a flexible porous host by regulating guest-assisted charge transfer interactions.
Jena, Rohan; Rahimi, Faruk Ahamed; Nath Das, Tarak; Mondal, Soumya Kanti; Chauhan, Jatin; Maji, Tapas Kumar; Chemical communications (Cambridge, England) 60 (2024) 12581–12584; doi:10.1039/d4cc03630a

data_7133745
_publ_section_title
;
 Modulating photophysical properties in a flexible porous host by
 regulating guest-assisted charge transfer interactions.
;
_journal_issue                   86
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12581
_journal_page_last               12584
_journal_paper_doi               10.1039/d4cc03630a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C36 H22 N2 O5 Zn'
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_audit_update_record
;
2024-07-13 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   Mo
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_exptl_crystal_description       Clear
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_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.145
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_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 2054 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(7)
_refine_ls_extinction_coef       0.0020(4)
_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   1.032
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         5389
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0387P)^2^+0.5168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4709
_reflns_number_total             5389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03630a2.cif
_cod_data_source_block           1_DBF
_cod_depositor_comments
'Adding full bibliography for 7133742--7133745.cif.'
_cod_database_code               7133745
_shelx_shelxl_version_number     2018/3
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