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_7064323
_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         '2(C18 H13 Cl N3 O3 Re), H2 O'
_chemical_formula_sum            'C36 H28 Cl2 N6 O7 Re2'
_chemical_formula_weight         1099.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-26
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-26 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            4
_cell_length_a                   7.4384(3)
_cell_length_b                   15.5722(6)
_cell_length_c                   29.4061(11)
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.285
_cell_measurement_theta_min      2.961
_cell_volume                     3406.2(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            45010
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.616
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    7.320
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.5993.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.115(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0272
_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^)+16.9160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0613
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                8252
_reflns_number_total             8332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj04125b2.cif
_cod_data_source_block           mo_v4_24dam04_0m_a
_cod_database_code               7064323
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.528
_shelx_estimated_absorpt_t_min   0.322
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.885(11)
 0.115(11)
2. 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
3. Restrained distances
 O5-H5D
 0.87 with sigma of 0.02
 H5C-H5D
 1.55 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C8A) = Uanis(C7A)
Uanis(O5) = Uanis(O4)
5. Others
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5) O5(0.5) H5C(0.5) H5D(0.5)
6.a Free rotating group:
 O4(H4A,H4B), O5(H5C,H5D)
6.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C5B(H5B), C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A),
 C10A(H10A), C8A(H8A), C16B(H16B), C15B(H15B), C14B(H14B), C13B(H13B),
 C10B(H10B), C8B(H8B)
6.c Idealised Me refined as rotating group:
 C6A1(H6AA,H6AB,H6AC), C7A1(H7AA,H7AB,H7AC), C6B1(H6BA,H6BB,H6BC), C7B1(H7BA,
 H7BB,H7BC)
;
_shelx_res_checksum              31513
_olex2_submission_special_instructions 'No special instructions were received'