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_7062942
_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_moiety         'C20 H16 Cu F6 N6 O6 S2'
_chemical_formula_sum            'C20 H16 Cu F6 N6 O6 S2'
_chemical_formula_weight         678.055
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2022-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.823(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.084(3)
_cell_length_b                   11.6918(17)
_cell_length_c                   16.023(3)
_cell_measurement_reflns_used    3520
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.28
_cell_volume                     2614.1(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9962
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.9962
_diffrn_reflns_Laue_measured_fraction_max 0.9963
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11530
_diffrn_reflns_point_group_measured_fraction_full 0.9962
_diffrn_reflns_point_group_measured_fraction_max 0.9963
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.087
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_description       prizm
_exptl_crystal_F_000             1367.617
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.7735
_refine_diff_density_min         -0.4340
_refine_diff_density_rms         0.0954
_refine_ls_d_res_high            0.7108
_refine_ls_d_res_low             8.9617
_refine_ls_goodness_of_fit_ref   1.0120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0120
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+0.3007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -22
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3011
_reflns_number_total             3786
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj04903e2.cif
_cod_data_source_block           phencuHpzotf
_cod_original_cell_volume        2614.0(7)
_cod_database_code               7062942
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2a), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'