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_7244393
_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 H20 Cu N2 O7, C5 H4 O3'
_chemical_formula_sum            'C29 H24 Cu N2 O10'
_chemical_formula_weight         624.067
_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             2021-09-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2021-10-11 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                98.575(2)
_cell_angle_beta                 107.587(2)
_cell_angle_gamma                105.477(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7554(3)
_cell_length_b                   11.1284(3)
_cell_length_c                   12.4298(3)
_cell_measurement_reflns_used    1800
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.21
_cell_volume                     1323.34(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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      100
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9948
_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  0.0953
_diffrn_reflns_av_unetI/netI     0.1503
_diffrn_reflns_Laue_measured_fraction_full 0.9944
_diffrn_reflns_Laue_measured_fraction_max 0.9948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            19945
_diffrn_reflns_point_group_measured_fraction_full 0.9944
_diffrn_reflns_point_group_measured_fraction_max 0.9948
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.96
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0676 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.8652.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       prism
_exptl_crystal_F_000             643.086
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.5498
_refine_diff_density_min         -1.7514
_refine_diff_density_rms         0.1724
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             10.3841
_refine_ls_goodness_of_fit_ref   1.0591
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.0549
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0453P)^2^+0.9300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3723
_reflns_number_total             5176
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1ra08555g2.cif
_cod_data_source_block           5
_cod_database_code               7244393
_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. Restrained distances
 O3-C17
 2.225 with sigma of 0.02
 O3-C15
 1.365 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C33) = Uanis(O3)
Uanis(C32) = Uanis(C18)
Uanis(C17) = Uanis(O30)
4. Others
 Sof(H16)=Sof(C16)=Sof(H31)=Sof(C31)=Sof(H17)=Sof(C17)=Sof(O30)=1-FVAR(1)
 Sof(H33)=Sof(C33)=Sof(O3)=Sof(H32)=Sof(C32)=Sof(H18)=Sof(C18)=FVAR(1)
5.a Riding coordinates:
 O3(O7), O3(O10,H10b)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C23(H23), C6(H6), C9(H9), C22(H22),
 C21(H21), C26(H26), C27(H27), C28(H28), C33(H33), C17(H17), C31(H31), C16(H16),
  C32(H32), C18(H18)
5.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C29(H29a,H29b,H29c)
;
_olex2_submission_special_instructions 'No special instructions were received'