Sensing of diclofenac by a porphyrin-based artificial receptor
Intrieri, Daniela; Damiano, Caterina; Rizzato, Silvia; Paolesse, Roberto; Venanzi, Mariano; Monti, Donato; Savioli, Marco; Stefanelli, Manuela; Gallo, Emma; New Journal of Chemistry 42 (2018) 15778–; doi:10.1039/C8NJ02737D

data_7057659
_publ_section_title
;
 Sensing of diclofenac by a porphyrin-based artificial receptor
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15778
_journal_paper_doi               10.1039/C8NJ02737D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C53 H35 F15 N5 O, I ,0.5(C6 H14)'
_chemical_formula_sum            'C56 H42 F15 I N5 O'
_chemical_formula_weight         1212.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2018-05-15 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.382(3)
_cell_angle_beta                 90.662(3)
_cell_angle_gamma                106.684(3)
_cell_formula_units_Z            2
_cell_length_a                   11.465(3)
_cell_length_b                   15.353(4)
_cell_length_c                   16.170(5)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.2
_cell_measurement_wavelength     0.71073
_cell_volume                     2643.1(13)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD_plate
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker ApexII ccd diffractometer'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23475
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs (Bruker AXS, 2012)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1218
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.30
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_refine_diff_density_max         2.432
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_constraints    0
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_refine_ls_number_reflns         9334
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+11.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1719
_reflns_Friedel_coverage         1
_reflns_number_gt                7082
_reflns_number_total             9334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02737d2.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 7057659.cif.'
_cod_original_cell_volume        2643.2(13)
_cod_database_code               7057659
_restr_u_iso_atom_site_label     F2