Zn(ii) detection and biological activity of a macrocycle containing a bis(oxadiazole)pyridine derivative as fluorophore.
Ambrosi, Gianluca; Fanelli, Mirco; Paoli, Paola; Formica, Mauro; Paderni, Daniele; Rossi, Patrizia; Micheloni, Mauro; Giorgi, Luca; Fusi, Vieri; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7496–7506; doi:10.1039/c9dt03910d

data_7704446
_publ_section_title
;
 Zn(ii) detection and biological activity of a macrocycle containing a
 bis(oxadiazole)pyridine derivative as fluorophore.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7496
_journal_page_last               7506
_journal_paper_doi               10.1039/c9dt03910d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H32 N8 O2'
_chemical_formula_weight         536.64
_space_group_crystal_system      triclinic
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_audit_update_record
;
2019-10-02 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
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_cell_angle_alpha                89.071(3)
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.428
_diffrn_reflns_theta_min         4.350
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.687
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_exptl_absorpt_correction_T_min  0.80323
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10552
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0994
_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^)+(0.1322P)^2^+15.0632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3289
_refine_ls_wR_factor_ref         0.3454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7809
_reflns_number_total             10552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03910d2.cif
_cod_data_source_block           L
_cod_depositor_comments          'Adding full bibliography for 7704446.cif.'
_cod_database_code               7704446
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              40205