A macrocyclic tetranuclear ZnII complex as a receptor for selective dual fluorescence sensing of F− and AcO−: effect of a macrocyclic ligand
Chakraborty, Tonmoy; Dasgupta, Sanchari; Bhattacharyya, Arghyadeep; Zangrando, Ennio; Escudero, Daniel; Das, Debasis; New Journal of Chemistry 43 (2019) 13152–; doi:10.1039/C9NJ03481A

data_7058657
_publ_section_title
;
 A macrocyclic tetranuclear ZnII complex as a receptor for selective dual
 fluorescence sensing of F&#x2212; and AcO&#x2212;: effect of a
 macrocyclic ligand
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13152
_journal_paper_doi               10.1039/C9NJ03481A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C60 H84 N17 O19 Zn4, N4 O12 Zn, C2 N'
_chemical_formula_sum            'C62 H84 N22 O31 Zn5'
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_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
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;
2018-06-04 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      1.59
_cell_volume                     4209.4(16)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
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_diffrn_reflns_limit_l_min       -32
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;
 Flack x determined using 578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_R_factor_gt           0.0633
_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^)+(0.0766P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                1705
_reflns_number_total             4212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03481a2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7058657.cif.'
_cod_original_cell_volume        4210(2)
_cod_database_code               7058657
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42679