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_7063807
_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         'C16 H14 Cu N10'
_chemical_formula_sum            'C16 H14 Cu N10'
_chemical_formula_weight         409.91
_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
_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                107.668(2)
_cell_angle_beta                 104.604(2)
_cell_angle_gamma                110.418(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7700(5)
_cell_length_b                   10.7512(7)
_cell_length_c                   10.7578(6)
_cell_measurement_reflns_used    8497
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.60
_cell_volume                     829.78(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.543
_diffrn_reflns_theta_min         2.169
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9279.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'bluish violet'
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+0.4283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4741
_reflns_number_total             5534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00875a2.cif
_cod_data_source_block           mt34
_cod_depositor_comments
'Adding full bibliography for 7063807--7063811.cif.'
_cod_database_code               7063807
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.884
_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
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C10(H10), C9(H9), C8(H8), C2(H2), C6(H6), C3(H3)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C16(H16a,H16b,H16c)
;
_shelx_res_checksum              76541
_shelx_hkl_checksum              63866
_olex2_submission_special_instructions 'No special instructions were received'