Copper(ii) and silver(i) complexes with dimethyl 6-(pyrazine-2-yl)pyridine-3,4-dicarboxylate (py-2pz): the influence of the metal ion on the antimicrobial potential of the complex
Andrejević, Tina P.; Aleksic, Ivana; Kljun, Jakob; Počkaj, Marta; Zlatar, Matija; Vojnovic, Sandra; Nikodinovic-Runic, Jasmina; Turel, Iztok; Djuran, Miloš I.; Glišić, Biljana Đ.; RSC Advances 13 (2023) 4376–4393; doi:10.1039/D2RA07401J

data_7246234
_publ_section_title
;
 Copper(ii) and silver(i) complexes with dimethyl
 6-(pyrazine-2-yl)pyridine-3,4-dicarboxylate (py-2pz): the influence of
 the metal ion on the antimicrobial potential of the complex
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              4376
_journal_page_last               4393
_journal_paper_doi               10.1039/D2RA07401J
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C27 H24 Cu F3 N6 O12 S, C F3 O3 S, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Cu F6 N6 O17 S2'
_chemical_formula_weight         962.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-16 deposited with the CCDC.	2023-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                82.105(3)
_cell_angle_beta                 86.220(3)
_cell_angle_gamma                77.071(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2856(3)
_cell_length_b                   12.1191(5)
_cell_length_c                   19.2393(6)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      29.2120
_cell_measurement_theta_min      3.1880
_cell_volume                     1863.83(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -44.00  20.00   1.00   14.72    --  -11.01  77.00 120.00   64
  2  \w    -34.00  56.00   1.00   14.72    --  -11.01  37.00   0.00   90
  3  \w    -13.00  25.00   1.00   14.72    --  -11.01 -99.00   0.00   38
  4  \w    -35.00  52.00   1.00   14.72    --  -11.01  57.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423338000
_diffrn_orient_matrix_UB_12      0.0343808000
_diffrn_orient_matrix_UB_13      0.0157868000
_diffrn_orient_matrix_UB_21      -0.0763988000
_diffrn_orient_matrix_UB_22      0.0289814000
_diffrn_orient_matrix_UB_23      0.0142310000
_diffrn_orient_matrix_UB_31      0.0097957000
_diffrn_orient_matrix_UB_32      -0.0405244000
_diffrn_orient_matrix_UB_33      0.0305848000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         2.581
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull light blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         9.719
_refine_diff_density_min         -2.382
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.1091
_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^)+(0.1746P)^2^+19.4837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2941
_refine_ls_wR_factor_ref         0.3109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7132
_reflns_number_total             8653
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07401j2.cif
_cod_data_source_block           moc93sol2
_cod_database_code               7246234
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.855
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(S2T) = Uanis(C5T)
Uanis(S2T) = Uanis(O1T) = Uanis(O4T)
3.a Free rotating group:
 O2W(H2WA,H2WB), O1W(H1WA,H1WB)
3.b Rotating group:
 O1C(H1CA,H1CB)
3.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C2B(H2B), C12A(H12A), C12B(H12B), C9B(H9B), C5B(H5B),
 C11B(H11B), C9A(H9A), C11A(H11A)
3.d Idealised Me refined as rotating group:
 C20A(H20A,H20B,H20C), C16A(H16A,H16B,H16C), C20B(H20D,H20E,H20F), C16B(H16D,
 H16E,H16F)
;
_shelx_res_checksum              25374
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.132
_oxdiff_exptl_absorpt_empirical_full_min 0.915