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_7246231
_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         'C26 H22 Cl4 Cu2 N6 O8'
_chemical_formula_sum            'C26 H22 Cl4 Cu2 N6 O8'
_chemical_formula_weight         815.37
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-29
_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                104.394(6)
_cell_angle_beta                 106.396(6)
_cell_angle_gamma                104.368(6)
_cell_formula_units_Z            1
_cell_length_a                   7.7916(6)
_cell_length_b                   8.9848(6)
_cell_length_c                   11.9955(7)
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    149.5(8)
_cell_measurement_theta_max      29.9110
_cell_measurement_theta_min      2.8940
_cell_volume                     733.10(10)
_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      149.5(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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      3.00  90.00   1.00    2.32    --   14.21  37.00  60.00   87
  2  \w    -59.00  39.00   1.00    2.32    --   14.21 -57.00 -90.00   98
  3  \w    -10.00  88.00   1.00    2.32    --   14.21  57.00 150.00   98
  4  \w    -40.00  16.00   1.00    2.32    --  -14.52 -77.00 150.00   56
;
_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      0.0372532000
_diffrn_orient_matrix_UB_12      -0.0613521000
_diffrn_orient_matrix_UB_13      -0.0209742000
_diffrn_orient_matrix_UB_21      0.0876919000
_diffrn_orient_matrix_UB_22      0.0439285000
_diffrn_orient_matrix_UB_23      0.0504862000
_diffrn_orient_matrix_UB_31      -0.0335274000
_diffrn_orient_matrix_UB_32      -0.0428019000
_diffrn_orient_matrix_UB_33      0.0362832000
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.491
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83089
_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            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+0.1293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2769
_reflns_number_total             3355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07401j2.cif
_cod_data_source_block           moc40
_cod_original_cell_volume        733.10(9)
_cod_database_code               7246231
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cu1 Cl2 C13 N11 N3 O4'
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.705
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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:
 C5A(H5A), C12A(H12A), C9A(H9A), C2A(H2A), C11A(H11A)
2.b Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C20A(H20A,H20B,H20C)
;
_shelx_res_checksum              57753
_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 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.738