Copper(ii) complexes based on 5-methyl-1H-tetrazole and 2,2′-bipyridine, 1,10-phenathroline derivatives: synthesis, crystal structures and extended cytotoxicity study
Golubeva, Yu. A.; Smirnova, K. S.; Klyushova, L. S.; Berezin, A. S.; Lider, E. V.; New Journal of Chemistry 49 (2025) 9465–9474; doi:10.1039/D5NJ00875A

data_7063811
_publ_section_title
;
 Copper(ii) complexes based on 5-methyl-1H-tetrazole and
 2,2&#x2032;-bipyridine, 1,10-phenathroline derivatives: synthesis,
 crystal structures and extended cytotoxicity study
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9465
_journal_page_last               9474
_journal_paper_doi               10.1039/D5NJ00875A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C18 H18 Cu N10, C2 H6 O'
_chemical_formula_sum            'C20 H24 Cu N10 O'
_chemical_formula_weight         484.03
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.136(7)
_cell_angle_beta                 109.237(6)
_cell_angle_gamma                118.587(6)
_cell_formula_units_Z            2
_cell_length_a                   10.987(3)
_cell_length_b                   11.354(3)
_cell_length_c                   11.406(3)
_cell_measurement_reflns_used    2515
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.30
_cell_volume                     1079.9(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_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  0.0940
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14190
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         2.137
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.6951.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       needle
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0725
_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^)+(0.0855P)^2^+1.1358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2618
_reflns_number_total             4345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00875a2.cif
_cod_data_source_block           mt37
_cod_depositor_comments
'Adding full bibliography for 7063807--7063811.cif.'
_cod_database_code               7063811
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C12(H12), C6(H6), C11(H11)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C19(H19a,H19b,
 H19c), C16(H16a,H16b,H16c)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1a)
;
_shelx_res_checksum              46248
_shelx_hkl_checksum              33034
_olex2_submission_special_instructions 'No special instructions were received'