A sandwich-type zinc complex from a rhodamine dye based ligand: a potential fluorescent chemosensor for acetate in human blood plasma and a molecular logic gate with INHIBIT function
Devi, Manisha; Dhir, Abhimanew; Pradeep, Chullikkattil P.; New J. Chem. 40 (2016) 1269–; doi:10.1039/C5NJ02175H

data_7055178
_publ_section_title
;
 A sandwich-type zinc complex from a rhodamine dye based ligand: a
 potential fluorescent chemosensor for acetate in human blood plasma and a
 molecular logic gate with INHIBIT function
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              1269
_journal_paper_doi               10.1039/C5NJ02175H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C64 H88 Cl4 N6 O30 Zn'
_chemical_formula_weight         1628.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
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2015-07-25 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.215(6)
_cell_angle_beta                 100.333(7)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
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_diffrn_reflns_laue_measured_fraction_full 0.964
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10473
_diffrn_reflns_point_group_measured_fraction_full 0.964
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.337
_diffrn_reflns_theta_min         1.724
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.556
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CrysAlisPro, Agilent Technologies,
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Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       needle
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.2907
_exptl_crystal_size_mid          0.2600
_exptl_crystal_size_min          0.1383
_refine_diff_density_max         0.803
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_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7861
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+1.4160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2386
_refine_ls_wR_factor_ref         0.2735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5461
_reflns_number_total             7861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj02175h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7055178.cif.'
_cod_database_code               7055178
_shelxl_version_number           2013-4
_shelx_res_checksum              47249