A Biphenol-Based Chemosensor for Zn(II) and Cd(II) Metal Ions: Synthesis, Potentiometric Studies, and Crystal Structures.
Ambrosi, Gianluca; Formica, Mauro; Fusi, Vieri; Giorgi, Luca; Macedi, Eleonora; Micheloni, Mauro; Paoli, Paola; Rossi, Patrizia; Inorganic chemistry 55 (2016) 7676–7687; doi:10.1021/acs.inorgchem.6b01145

data_4348378
_publ_section_title
;
 A Biphenol-Based Chemosensor for Zn(II) and Cd(II) Metal Ions: Synthesis,
 Potentiometric Studies, and Crystal Structures.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7676
_journal_page_last               7687
_journal_paper_doi               10.1021/acs.inorgchem.6b01145
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C33 H37 Cu N3 O5'
_chemical_formula_weight         619.19
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_beta                 101.279(4)
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_cell_formula_units_Z            4
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_cell_length_c                   23.3588(9)
_cell_measurement_reflns_used    3868
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
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_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16132
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         4.151
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.21
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_refine_diff_density_min         -0.550
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_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0462
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+1.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3565
_reflns_number_total             4818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01145_si_002.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348378
_shelxl_version_number           2014-1
_shelx_res_checksum              16893
_shelx_hkl_checksum              20368