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_7244392
_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         'C18 H18 N2 O4 Zn'
_chemical_formula_sum            'C18 H18 N2 O4 Zn'
_chemical_formula_weight         391.750
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2021-08-11
_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                90
_cell_angle_beta                 99.571(15)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.561(4)
_cell_length_b                   9.318(2)
_cell_length_c                   25.811(6)
_cell_measurement_reflns_used    5774
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.61
_cell_volume                     3453.3(15)
_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 0.9926
_diffrn_measured_fraction_theta_max 0.9933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.9926
_diffrn_reflns_Laue_measured_fraction_max 0.9933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19728
_diffrn_reflns_point_group_measured_fraction_full 0.9926
_diffrn_reflns_point_group_measured_fraction_max 0.9933
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.2767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1142 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.6390.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prism
_exptl_crystal_F_000             1619.407
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.5319
_refine_diff_density_min         -0.6349
_refine_diff_density_rms         0.0878
_refine_ls_d_res_high            0.7829
_refine_ls_d_res_low             7.6695
_refine_ls_goodness_of_fit_ref   1.0458
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0458
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0467P)^2^+6.1882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                2921
_reflns_number_total             3729
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra08555g2.cif
_cod_data_source_block           4
_cod_original_cell_volume        3453.4(14)
_cod_database_code               7244392
_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. Others
 Sof(O3a)=1-FVAR(1)
 Sof(O3)=FVAR(1)
 Sof(O4a)=1-FVAR(2)
 Sof(O4)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C10(H10), C8(H8), C11(H11), C7(H7)
3.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C16(H16a,H16b,H16c), C6(H6a,H6b,H6c), C2(H2a,H2b,H2c)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'