Light-mediated CO release from a tricarbonyl manganese(i) complex with a bidentate quinoxaline ligand
Khaled, Rabaa M.; Radacki, Krzysztof; Mostafa, Gamal A. E.; Ali, Essam A.; Shehab, Ola R.; Mansour, Ahmed M.; RSC Advances 15 (2025) 28642–28650; doi:10.1039/D5RA03678J

data_7250789
_publ_section_title
;
 Light-mediated CO release from a tricarbonyl manganese(i) complex with a
 bidentate quinoxaline ligand
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              28642
_journal_page_last               28650
_journal_paper_doi               10.1039/D5RA03678J
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C16 H9 Br Mn N3 O3'
_chemical_formula_sum            'C16 H9 Br Mn N3 O3'
_chemical_formula_weight         426.11
_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             2025-07-14
_audit_creation_method           'CIF-fill 1.6h (K.Radacki, 2005-25)'
_audit_update_record
;
2025-07-15 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.285(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.124(2)
_cell_length_b                   14.3822(13)
_cell_length_c                   7.1663(7)
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.9130
_cell_measurement_theta_min      4.2240
_cell_volume                     1523.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection
;
 CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))
;
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_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 Arc150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
 
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w   -106.00 -58.00   0.50    0.10    --  -54.00 -25.00 109.12   96
  2  \w   -131.00 -65.00   0.50    0.10    --  -79.50 -19.00 111.04  132
  3  \w   -132.00 -85.00   0.50    0.10    --  -79.50 -26.00  24.03   94
  4  \w   -122.00 -58.00   0.50    0.10    --  -70.00 -21.00 -10.42  128
  5  \w   -131.00 -67.00   0.50    0.10    --  -79.50 -20.00-158.53  128
  6  \w     81.00 127.00   0.50    0.10    --   84.75  15.00 -30.00   92
  7  \w   -132.00 -83.00   0.50    0.10    --  -79.50 -25.00 -42.20   98
  8  \w   -132.00 -85.00   0.50    0.10    --  -79.50 -26.00  98.70   94
  9  \w     24.00  99.00   0.50    0.10    --   71.28-126.00-180.00  150
 10  \w     32.00  92.00   0.50    0.10    --   77.02-112.00-180.00  120
 11  \w     16.00  66.00   0.50    0.10    --   58.56 -95.00 -90.00  100
 12  \w   -132.00 -81.00   0.50    0.10    --  -79.50 -24.00 -93.59  102
 13  \w   -106.00 -55.00   0.50    0.10    --  -54.00 -24.00 -37.16  102
 14  \w   -132.00 -86.00   0.50    0.10    --  -79.50 -27.00  47.87   92
 15  \w     49.00 135.00   0.50    0.10    --   84.75  15.00 -60.00  172
 16  \w     49.00 135.00   0.50    0.10    --   84.75  15.00 -90.00  172
 17  \w   -132.00 -83.00   0.50    0.10    --  -79.50 -25.00  65.84   98
 18  \w   -132.00 -83.00   0.50    0.10    --  -79.50 -25.00 149.61   98
 19  \w   -131.00 -67.00   0.50    0.10    --  -79.50 -20.00  26.25  128
 20  \w     20.00  86.00   0.50    0.10    --   58.56-126.00 120.00  132
 21  \w     39.00  93.00   0.50    0.10    --   84.75-112.00 -30.00  108
 22  \w     45.00  91.00   0.50    0.10    --   84.75-112.00 -60.00   92
 23  \w     42.00  92.00   0.50    0.10    --   84.75 -95.00  30.00  100
 24  \w     39.00  84.00   0.50    0.10    --   84.75-112.00   0.00   90
 25  \w     16.00  66.00   0.50    0.10    --   58.56 -95.00-120.00  100
 26  \w     42.00  92.00   0.50    0.10    --   84.75 -95.00  60.00  100
 27  \w    -97.00 -22.00   0.50    0.10    --  -69.63 126.00   0.00  150
 28  \w    -92.00 -31.00   0.50    0.10    --  -76.40 112.00  30.00  122
 29  \w     42.00  92.00   0.50    0.10    --   84.75 -95.00 150.00  100
 30  \w     42.00  92.00   0.50    0.10    --   84.75 -95.00 120.00  100
 31  \w     49.00 135.00   0.50    0.10    --   84.75  15.00  60.00  172
 32  \w    -97.00 -22.00   0.50    0.10    --  -69.63 126.00  30.00  150
 33  \w    -92.00 -31.00   0.50    0.10    --  -76.40 112.00  60.00  122
 34  \w    -92.00 -31.00   0.50    0.10    --  -76.40 112.00   0.00  122
 35  \w     49.00 135.00   0.50    0.10    --   84.75  15.00   0.00  172
 36  \w     24.00  99.00   0.50    0.10    --   71.28-126.00 -60.00  150
 37  \w     42.00  92.00   0.50    0.10    --   84.75 -95.00  90.00  100
 38  \w    -88.00 -14.00   0.50    0.10    --  -60.21 126.00  90.00  148
 39  \w    -92.00 -31.00   0.50    0.10    --  -76.40 112.00-180.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.1031001000
_diffrn_orient_matrix_UB_12      0.0064005000
_diffrn_orient_matrix_UB_13      -0.0765808000
_diffrn_orient_matrix_UB_21      -0.0123540000
_diffrn_orient_matrix_UB_22      -0.0942474000
_diffrn_orient_matrix_UB_23      0.0930416000
_diffrn_orient_matrix_UB_31      -0.0099312000
_diffrn_orient_matrix_UB_32      0.0503413000
_diffrn_orient_matrix_UB_33      0.1837939000
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7082
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.390
_diffrn_reflns_theta_min         2.990
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    10.314
_exptl_absorpt_correction_T_max  0.54581
_exptl_absorpt_correction_T_min  0.50626
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024) Spherical 
 absorption correction using equivalent radius and absorption coefficient. 
 Empirical absorption correction using spherical harmonics, implemented in 
 SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_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          0.290
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.015
_exptl_crystal_size_rad          0.045
_refine_diff_density_max         1.519
_refine_diff_density_min         -1.448
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0857P)^2^+1.6652P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6084
_reflns_number_total             7082
_reflns_threshold_expression     'I > 2\s(I)'
_twin_dimensionality             triperiodic
_twin_formation_mechanism        gt
_twin_morphology                 polysynthetic
_twin_special_details
;
 
 Component 2 rotated by 11.4518\% 
 around [0.49 -0.05 -0.87] (reciprocal) or [0.03 -0.01 -1.00] (direct)
;
_cod_data_source_file            d5ra03678j2.cif
_cod_data_source_block           KR1169_AhMa_twin1_hklf5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250789
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.154
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              84661