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_7062941
_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         'C18 H16 Cl Cu N6, Cl'
_chemical_formula_sum            'C18 H16 Cl2 Cu N6'
_chemical_formula_weight         450.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.674(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2386(14)
_cell_length_b                   8.9177(13)
_cell_length_c                   15.758(2)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.63
_cell_volume                     1851.2(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  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.969
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11821
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.498
_diffrn_reflns_theta_min         2.598
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0561 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.8756.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0277P)^2^+1.6047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3608
_reflns_number_total             5471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04903e2.cif
_cod_data_source_block           01_a
_cod_original_cell_volume        1851.3(4)
_cod_database_code               7062941
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.808
_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:
 N1(H1), N4(H4), C16(H16), C7(H7), C9(H9), C4(H4A), C15(H15), C8(H8), C11(H11),
  C1(H1A), C6(H6), C5(H5), C2(H2), C3(H3), C14(H14), C12(H12)
;
_shelx_res_checksum              74335
_olex2_submission_special_instructions 'No special instructions were received'