Research of the influence of anions in complexes [CuPhen(Hpz)2X2] (X = CF3COO−, Otf−, Cl−) on the structure and bioactivity
Uvarova, Marina A.; Lutsenko, Irina A.; Shmelev, Maxim A.; Nefedov, Sergey E.; Bekker, Olga B.; Lashkin, Arseniy I.; Shender, Victoria O.; Eremenko, Igor L.; New Journal of Chemistry 48 (2024) 717–723; doi:10.1039/D3NJ04903E

data_7062940
_publ_section_title
;
 Research of the influence of anions in complexes [CuPhen(Hpz)2X2] (X =
 CF3COO&#x2212;, Otf&#x2212;, Cl&#x2212;) on the structure and bioactivity
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              717
_journal_page_last               723
_journal_paper_doi               10.1039/D3NJ04903E
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C22 H16 Cu F6 N6 O4'
_chemical_formula_weight         605.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                78.050(3)
_cell_angle_beta                 72.589(3)
_cell_angle_gamma                76.521(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1267(17)
_cell_length_b                   10.9088(18)
_cell_length_c                   12.076(2)
_cell_measurement_reflns_used    1531
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.41
_cell_measurement_theta_min      2.44
_cell_volume                     1224.2(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8632
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.402
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       prizm
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3864
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04903e2.cif
_cod_data_source_block           1
_cod_database_code               7062940
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.828
_shelx_res_checksum              41586