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_7244390
_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         'C20 H12 O12 Zn2'
_chemical_formula_sum            'C20 H12 O12 Zn2'
_chemical_formula_weight         575.04
_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
_audit_creation_date             2022-01-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-14 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5158(7)
_cell_length_b                   12.8924(6)
_cell_length_c                   13.8937(7)
_cell_measurement_reflns_used    5799
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.18
_cell_volume                     2420.5(2)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15047
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         2.082
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0655 before and 0.0386 after correction.
The Ratio of minimum to maximum transmission is 0.7813.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4747
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0454P)^2^+2.6537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3891
_reflns_number_total             4747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra08555g2.cif
_cod_data_source_block           1
_cod_database_code               7244390
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.960
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34-C9
 2.2 with sigma of 0.02
 C12-C15A
 2.2 with sigma of 0.03
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 O12-C20 \\sim O12A-C20A
 with sigma of 0.02
 O12-C17 \\sim O12A-C17
 with sigma of 0.02
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C17-C20 \\sim C17-C20A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 O12-C19 \\sim O12A-C19A
 with sigma of 0.04
 C12-C13 \\sim C12-C13A
 with sigma of 0.02
 O9-C14 \\sim O9-C14A
 with sigma of 0.04
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C12-C14 \\sim C12-C14A
 with sigma of 0.04
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 O9-C15 \\sim O9-C15A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C19A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(O12A) \\sim Ueq,
Uanis(C20A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C20A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6) = Uanis(C34)
Uanis(C14A) = Uanis(C14)
Uanis(C15A) = Uanis(C15)
4. Others
 Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(O12A)=1-FVAR(1)
 Sof(O12)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(1)
 Sof(C15A)=Sof(H15A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=1-FVAR(2)
 Sof(C13)=Sof(H13)=Sof(C15)=Sof(H15)=Sof(C14)=Sof(H14)=FVAR(2)
 Fixed Sof: O6(0.5) C8(0.5) H8(0.5) H10(0.5) H10A(0.5) O13(0.5) C34(0.5)
 H34(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C18(H18), C10(H10), C10(H10A), C5(H5), C9(H9), C4(H4),
 C19(H19), C13(H13), C20(H20), C15(H15), C14(H14), C34(H34), C18A(H18A),
 C19A(H19A), C20A(H20A), C15A(H15A), C13A(H13A), C14A(H14A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              38445
_shelx_fab_checksum              86458
_olex2_submission_special_instructions 'No special instructions were received'