Cyclam-based iron(iii) and copper(ii) complexes: synthesis, characterization and application as antifungal agents
Almada, Stephanie; Maia, Luísa B.; Waerenborgh, João C.; Vieira, Bruno J. C.; Mira, Nuno P.; R. Silva, Elisabete; Cerqueira, Fátima; Pinto, Eugénia; Alves, Luis G.; New Journal of Chemistry 46 (2022) 16764–16770; doi:10.1039/D2NJ03161B

data_7061732
_publ_section_title
;
 Cyclam-based iron(iii) and copper(ii) complexes: synthesis,
 characterization and application as antifungal agents
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16764
_journal_page_last               16770
_journal_paper_doi               10.1039/D2NJ03161B
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C26 H38 Cu F6 N4 O2, 2(C2 H3 O2)'
_chemical_formula_sum            'C30 H44 Cu F6 N4 O6'
_chemical_formula_weight         734.24
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-05-29 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.463(5)
_cell_angle_gamma                90
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_cell_length_c                   8.833(1)
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_cell_measurement_theta_min      2.33
_cell_volume                     1709.4(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0447
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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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_reflns         3231
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1669P)^2^+3.6919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2563
_refine_ls_wR_factor_ref         0.2787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2235
_reflns_number_total             3242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03161b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061732--7061733.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061732
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.945
_shelx_res_checksum              43947