What are the prospects for using complexes of copper(ii) and zinc(ii) to suppress the vital activity of Mycolicibacterium smegmatis?
Lutsenko, Irina A.; Baravikov, Dmitry E.; Koshenskova, Kseniya A.; Kiskin, Mikhail A.; Nelyubina, Yulia V.; Primakov, Petr V.; Voronina, Yulia K.; Garaeva, Veronika V.; Aleshin, Dmytry A.; Aliev, Teimur M.; Danilenko, Valery N.; Bekker, Olga B.; Eremenko, Igor L.; RSC Advances 12 (2022) 5173–5183; doi:10.1039/D1RA08555G

data_7244391
_publ_section_title
;
 What are the prospects for using complexes of copper(ii) and zinc(ii) to
 suppress the vital activity of Mycolicibacterium smegmatis?
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              5173
_journal_page_last               5183
_journal_paper_doi               10.1039/D1RA08555G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C24 H18 N2 O6 Zn'
_chemical_formula_sum            'C24 H18 N2 O6 Zn'
_chemical_formula_weight         495.816
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2021-08-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-11 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                78.455(5)
_cell_angle_beta                 76.399(5)
_cell_angle_gamma                65.951(5)
_cell_formula_units_Z            2
_cell_length_a                   9.622(3)
_cell_length_b                   10.595(3)
_cell_length_c                   11.815(3)
_cell_measurement_reflns_used    4528
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.35
_cell_volume                     1061.7(5)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9928
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_Laue_measured_fraction_full 0.9922
_diffrn_reflns_Laue_measured_fraction_max 0.9928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18637
_diffrn_reflns_point_group_measured_fraction_full 0.9922
_diffrn_reflns_point_group_measured_fraction_max 0.9928
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0668 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.8536.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             508.928
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.1207
_refine_diff_density_min         -0.4614
_refine_diff_density_rms         0.1037
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             9.6086
_refine_ls_goodness_of_fit_ref   1.0036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0036
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3371
_reflns_number_total             4140
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra08555g2.cif
_cod_data_source_block           3
_cod_database_code               7244391
_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:
 C8(H8), C16(H16), C20(H20), C5(H5), C17(H17), C13(H13), C9(H9), C14(H14),
 C19(H19), C10(H10), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C11(H11a,H11b,H11c)
;
_olex2_submission_special_instructions 'No special instructions were received'