Cytotoxicity of fac-Mn(CO)3 complexes with a bidentate quinoline ligand towards triple negative breast cancer
Habashy, Danira A.; Khaled, Rabaa M.; Ahmed, Amr Y.; Radacki, Krzysztof; Ahmed, Salma K.; Tharwat, Engy K.; Magdy, Hana; Zeinhom, Alaa; Mansour, Ahmed M.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01938H

data_7711246
_publ_section_title
;
 Cytotoxicity of fac-Mn(CO)3 complexes with a bidentate quinoline ligand
 towards triple negative breast cancer
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01938H
_journal_year                    2022
_chemical_formula_moiety         'C12 H8 Br Mn N2 O3'
_chemical_formula_sum            'C12 H8 Br Mn N2 O3'
_chemical_formula_weight         363.05
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CIF-fill 1.2z (K.Radacki, 2005-22)'
_audit_update_record
;
2022-06-18 deposited with the CCDC.	2022-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.39880(10)
_cell_length_b                   17.17570(10)
_cell_length_c                   12.32030(10)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.8120
_cell_measurement_theta_min      4.3940
_cell_volume                     2620.69(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_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 0.981
_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     41.00 110.00   0.50    0.05    --   58.61  18.00  96.00  138
   2  \w   -111.00 -43.00   0.50    0.05    --  -60.19 -18.00 -71.00  136
   3  \w   -121.00 -53.00   0.50    0.05    --  -69.72 -18.00 -71.00  136
   4  \w   -127.00 -59.00   0.50    0.05    --  -76.37 -18.00 -71.00  136
   5  \w     64.00 133.00   0.50    0.05    --   82.31  18.00  96.00  138
   6  \w     55.00  90.00   0.50    0.05    --   42.00  52.00 179.78   70
   7  \w     59.00  94.00   0.50    0.05    --   46.00  52.00 139.84   70
   8  \w     59.00  96.00   0.50    0.05    --   46.00  44.00-136.02   74
   9  \w     16.00  66.00   0.50    0.05    --   58.61 -95.00-120.00  100
  10  \w     53.00 122.00   0.50    0.05    --   71.30  18.00  96.00  138
  11  \w   -122.00 -87.00   0.50    0.05    --  -74.00 -54.00 -78.82   70
  12  \w    -97.00 -28.00   0.50    0.05    --  -76.37 112.00-150.00  138
  13  \w   -108.00 -38.00   0.50    0.05    --  -79.50 140.00 124.14  140
  14  \w   -131.00 -94.00   0.50    0.05    --  -79.50 -34.00 -74.94   74
  15  \w   -128.00-103.00   0.50    0.05    --  -79.50-116.00 -37.05   50
  16  \w   -118.00 -92.00   0.50    0.05    --  -79.50 -63.00  14.15   52
  17  \w   -124.00 -96.00   0.50    0.05    --  -79.50 -65.00-148.31   56
  18  \w   -120.00 -95.00   0.50    0.05    --  -79.50 -60.00-119.25   50
  19  \w   -127.00-102.00   0.50    0.05    --  -79.50 -50.00 -38.10   50
  20  \w   -114.00 -88.00   0.50    0.05    --  -79.50-135.00 -21.17   52
  21  \w   -121.00 -91.00   0.50    0.05    --  -79.50 -61.00  -7.71   60
  22  \w   -118.00 -92.00   0.50    0.05    --  -79.50 -53.00  89.10   52
  23  \w   -122.00 -97.00   0.50    0.05    --  -79.50 -63.00  58.52   50
  24  \w     44.00  94.00   0.50    0.05    --   82.31-112.00-180.00  100
  25  \w     54.00  88.00   0.50    0.05    --   82.31 -95.00-120.00   68
  26  \w     46.00  75.00   0.50    0.05    --   82.31 -95.00  60.00   58
  27  \w     47.00  73.00   0.50    0.05    --   82.31 -95.00 -90.00   52
  28  \w     34.00  95.00   0.50    0.05    --   82.31-112.00   0.00  122
  29  \w     44.00  97.00   0.50    0.05    --   82.31-112.00-120.00  106
  30  \w     40.00  66.00   0.50    0.05    --   82.31 -95.00 -60.00   52

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13105
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.603
_diffrn_reflns_theta_min         4.401
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_exptl_absorpt_coefficient_mu    11.827
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022) 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            orange
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0470
_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^)+(0.1044P)^2^+1.4749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1275
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2519
_reflns_number_total             2596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01938h2.cif
_cod_data_source_block           KR1108_AhMa_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711246
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.131
_shelx_estimated_absorpt_t_max   0.492
_shelx_res_checksum              85355