Crystal structure and cytotoxic activity of Cu(ii) complexes with bis-benzoxazolylhydrazone of 2,6-diacetylpyridine
Tupolova, Yulia P.; Popov, Leonid D.; Vlasenko, Valery G.; Gishko, Konstantin B.; Kapustina, Anna A.; Berejnaya, Alexandra G.; Golubeva, Yuliya A.; Klyushova, Lyubov S.; Lider, Elizaveta V.; Lazarenko, Vladimir A.; Bachurin, Stanislav S.; Shcherbakov, Igor N.; New Journal of Chemistry 47 (2023) 14972–14985; doi:10.1039/D3NJ02445H

data_7062607
_publ_section_title
;
 Crystal structure and cytotoxic activity of Cu(ii) complexes with
 bis-benzoxazolylhydrazone of 2,6-diacetylpyridine
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14972
_journal_page_last               14985
_journal_paper_doi               10.1039/D3NJ02445H
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C23 H18 Br Cu N7 O2'
_chemical_formula_sum            'C23 H18 Br Cu N7 O2'
_chemical_formula_weight         567.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.27(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.401(2)
_cell_length_b                   8.6870(17)
_cell_length_c                   24.368(5)
_cell_measurement_reflns_used    2776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.104
_cell_measurement_theta_min      1.766
_cell_volume                     2184.0(8)
_computing_data_collection       'marccd software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            14706
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.104
_diffrn_reflns_theta_min         1.766
_exptl_absorpt_coefficient_mu    3.227
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS, Kabsh 2010'
_exptl_crystal_colour            'brownish green'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0510P)^2^+2.2911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3695
_reflns_number_total             5913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02445h2.cif
_cod_data_source_block           164tup
_cod_depositor_comments
'Adding full bibliography for 7062606--7062608.cif.'
_cod_database_code               7062607
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.738
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C22(H22), C2(H2), C21(H21), C12(H12), C5(H5), C20(H20),
 C4(H4), C13(H13), C19(H19), C3(H3)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              28392
_olex2_submission_special_instructions 'No special instructions were received'