Visible-light-induced CO-releasing properties and cytotoxicity of a Ru(II) carbonyl complex containing 2-(pyridin-2-yl)-quinoxaline.
Khaled, Rabaa M.; Abo-Elfadl, Mahmoud T; Radacki, Krzysztof; Abo Zeid, Mona A. M.; Shehab, Ola R.; Abdel-Kader, Nora S; Mostafa, Gamal A. E.; Ali, Essam A.; Al Neyadi, Shaikha S.; Mansour, Ahmed M.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2529–2539; doi:10.1039/d4dt03082f

data_7718242
_publ_section_title
;
 Visible-light-induced CO-releasing properties and cytotoxicity of a
 Ru(II) carbonyl complex containing 2-(pyridin-2-yl)-quinoxaline.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2529
_journal_page_last               2539
_journal_paper_doi               10.1039/d4dt03082f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C15 H9 Cl2 N3 O2 Ru'
_chemical_formula_sum            'C15 H9 Cl2 N3 O2 Ru'
_chemical_formula_weight         435.22
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-12-11
_audit_creation_method           'CIF-fill 1.4p (K.Radacki, 2005-23)'
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2024-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.950(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0410(4)
_cell_length_b                   11.2450(3)
_cell_length_c                   9.1142(3)
_cell_measurement_reflns_used    13535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9570
_cell_measurement_theta_min      2.2820
_cell_volume                     1502.33(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.100a 64-bit (release 06-12-2023))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HPA
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HyPix 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     -7.00  78.00   0.50    5.00    --    5.03  37.00 -90.00  170
  2  \w     -7.00  78.00   0.50    5.00    --    5.03  37.00 -90.00  170
  3  \w    -12.00  38.00   0.50    5.00    --    5.03 -99.00   0.00  100
  4  \w    -61.00 -24.00   0.50    5.00    --    5.03 -77.00 120.00   74
  5  \w    -19.00  24.00   0.50    5.00    --    5.03 -77.00 120.00   86
  6  \w    -25.00  27.00   0.50    5.00    --   -5.96 -99.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.0176354000
_diffrn_orient_matrix_UB_12      -0.0586573000
_diffrn_orient_matrix_UB_13      0.0035408000
_diffrn_orient_matrix_UB_21      0.0449269000
_diffrn_orient_matrix_UB_22      0.0231633000
_diffrn_orient_matrix_UB_23      0.0112705000
_diffrn_orient_matrix_UB_31      0.0037934000
_diffrn_orient_matrix_UB_32      -0.0006838000
_diffrn_orient_matrix_UB_33      0.0789555000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.807
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17386
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.047
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet X-ray Source'
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_preparation
;
 Crystals were grown at RT from saturated solution in aceton and diethyl 
 ether. For data collection the crystal was immersed in a film of 
 perfluoropolyether oil, mounted on a polyimide loop and transferred to 
 stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0636P)^2^+0.6883P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3487
_reflns_number_total             3875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03082f2.cif
_cod_data_source_block           KR1149Mo_AhMa
_cod_original_cell_volume        1502.34(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718242
_shelx_shelxl_version_number     2019/2
_shelx_res_checksum              97893
_shelx_hkl_checksum              91933