Structural and antimicrobial studies on a tricarbonyl rhenium(i) complex with the 6,7-dimethyl-2-(pyridin-2-yl)quinoxaline ligand
Sithole, Sibusiso A.; Mansour, Ahmed M.; Malan, Frederick P.; Manikandan, Gurusamy; Katerere, David R.; Shehab, Ola R.; Manicum, Amanda-Lee E.; New Journal of Chemistry 50 (2026) 1844–1856; doi:10.1039/D5NJ04125B

data_7064324
_publ_section_title
;
 Structural and antimicrobial studies on a tricarbonyl rhenium(i) complex
 with the 6,7-dimethyl-2-(pyridin-2-yl)quinoxaline ligand
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1844
_journal_page_last               1856
_journal_paper_doi               10.1039/D5NJ04125B
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C15 H13 N3'
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-25
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-10-11 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.9662(4)
_cell_length_b                   7.4448(3)
_cell_length_c                   26.0051(9)
_cell_measurement_reflns_used    12440
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.1200
_cell_measurement_theta_min      3.2750
_cell_volume                     2316.69(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.834
_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    -79.00   8.00   0.50    2.00    --   -6.23 -48.00 -66.00  174
  2  \w    -18.00  27.00   0.50    2.00    --   -6.23 -99.00 -60.00   90
  3  \w    -37.00  31.00   0.50    2.00    --    4.59 -85.00  84.00  136
  4  \w    -18.00  27.00   0.50    2.00    --   -6.23 -99.00 150.00   90
  5  \w    -19.00  28.00   0.50    2.00    --   -6.23  37.00 -90.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423849000
_diffrn_orient_matrix_UB_12      -0.0557849000
_diffrn_orient_matrix_UB_13      -0.0104082000
_diffrn_orient_matrix_UB_21      -0.0307750000
_diffrn_orient_matrix_UB_22      -0.0075923000
_diffrn_orient_matrix_UB_23      -0.0232108000
_diffrn_orient_matrix_UB_31      0.0277417000
_diffrn_orient_matrix_UB_32      0.0768536000
_diffrn_orient_matrix_UB_33      -0.0098490000
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22431
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.155
_diffrn_reflns_theta_min         3.133
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0653P)^2^+0.6124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1222
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2578
_reflns_number_total             3121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04125b2.cif
_cod_data_source_block           am108_lt_auto
_cod_database_code               7064324
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C12 H12 N2 O'
_diffrn_oxdiff_digest_hkl
;
01bdab8654b1cc1e6ef9e3deef26b717792387
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C3(H3), C10(H10), C11(H11), C13(H13), C12(H12)
1.b Idealised Me refined as rotating group:
 C7A1(H7AA,H7AB,H7AC), C6A1(H6AA,H6AB,H6AC)
;
_shelx_res_checksum              19350
_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 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.624