<i>In vitro</i> cytotoxicity of Mn(I) and Ru(II) carbonyls with a diphenyl pyridyl phosphine coligand towards leukaemia.
Mansour, Ahmed M.; Khaled, Rabaa M.; Radacki, Krzysztof; Younes, Zeina; Gamal, Mariam; Guirguis, Beatrice; Mostafa, Gamal A. E.; Ali, Essam A.; Shehab, Ola R.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01798b

data_7713539
_publ_section_title
;
 <i>In vitro</i> cytotoxicity of Mn(I) and Ru(II) carbonyls with a
 diphenyl pyridyl phosphine coligand towards leukaemia.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01798b
_journal_year                    2023
_chemical_formula_moiety         'C35 H28 Cl2 N2 O P2 Ru'
_chemical_formula_sum            'C35 H28 Cl2 N2 O P2 Ru'
_chemical_formula_weight         726.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-03-27
_audit_creation_method           'CIF-fill 1.3t (K.Radacki, 2005-23)'
_audit_update_record
;
2023-06-05 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.5906(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.37234(9)
_cell_length_b                   10.76781(8)
_cell_length_c                   25.48891(16)
_cell_measurement_reflns_used    47931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.9050
_cell_measurement_theta_min      3.4540
_cell_volume                     3115.12(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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 Arc150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     77.00 134.00   0.50    0.05    --   85.25  22.00 156.14  114
  2  \w     73.00 123.00   0.50    0.05    --   85.25  21.00 111.28  100
  3  \w     74.00 126.00   0.50    0.05    --   82.28  15.00  90.00  104
  4  \w     60.00 133.00   0.50    0.05    --   82.28  15.00  60.00  146
  5  \w     83.00 133.00   0.50    0.05    --   82.28  15.00   0.00  100
  6  \w     77.00 136.00   0.50    0.05    --   85.25  19.00-173.73  118
  7  \w     77.00 128.00   0.50    0.05    --   82.28  15.00-150.00  102
  8  \w     49.00 122.00   0.50    0.05    --   82.28  15.00 -30.00  146
  9  \w     77.00 128.00   0.50    0.05    --   82.28  15.00 150.00  102
 10  \w     37.00  87.00   0.50    0.05    --   82.28-112.00  90.00  100
 11  \w     20.00  70.00   0.50    0.05    --   58.57-126.00  60.00  100
 12  \w     39.00 103.00   0.50    0.05    --   85.25-132.00  53.20  128
 13  \w     39.00  89.00   0.50    0.05    --   85.25-135.00 -35.43  100
 14  \w     41.00 103.00   0.50    0.05    --   85.25-134.00 -58.20  124
 15  \w     37.00  87.00   0.50    0.05    --   82.28-112.00 -30.00  100
 16  \w     47.00  97.00   0.50    0.05    --   85.25-115.00 -46.01  100
 17  \w     37.00  87.00   0.50    0.05    --   82.28-112.00   0.00  100
 18  \w     25.00  78.00   0.50    0.05    --   58.57-126.00 -90.00  106
 19  \w     43.00  93.00   0.50    0.05    --   82.28-112.00-150.00  100
 20  \w     37.00  88.00   0.50    0.05    --   82.28-112.00-180.00  102
 21  \w     37.00  87.00   0.50    0.05    --   82.28-112.00-120.00  100
 22  \w     42.00  92.00   0.50    0.05    --   82.28-112.00 120.00  100
 23  \w    -96.00 -45.00   0.50    0.05    --  -79.50 135.00 157.07  102
 24  \w    -97.00 -46.00   0.50    0.05    --  -79.50 131.00 145.38  102
 25  \w    -89.00 -38.00   0.50    0.05    --  -79.50 133.00  78.26  102
 26  \w    -78.00 -27.00   0.50    0.05    --  -69.76 126.00  30.00  102
 27  \w    -85.00 -32.00   0.50    0.05    --  -79.50 126.00 -31.53  106
 28  \w    -76.00 -25.00   0.50    0.05    --  -60.16 126.00 -90.00  102
 29  \w    -83.00 -33.00   0.50    0.05    --  -79.50 134.00-139.54  100
 30  \w    -97.00 -47.00   0.50    0.05    --  -79.50 116.00-150.00  100
 31  \w    -88.00 -37.00   0.50    0.05    --  -79.50 124.00-113.83  102
 32  \w   -100.00 -35.00   0.50    0.05    --  -79.50 123.00 -97.88  130
 33  \w    -83.00 -33.00   0.50    0.05    --  -79.50 134.00 -92.22  100
 34  \w    -83.00 -32.00   0.50    0.05    --  -76.35 112.00 -60.00  102
 35  \w    -96.00 -38.00   0.50    0.05    --  -79.50 114.00 -66.75  116
 36  \w    -84.00 -34.00   0.50    0.05    --  -79.50 108.00  35.14  100
 37  \w   -114.00 -63.00   0.50    0.05    --  -62.00 -24.00  66.89  102
 38  \w   -130.00 -79.00   0.50    0.05    --  -79.50 -23.00  97.86  102
 39  \w   -132.00 -82.00   0.50    0.05    --  -79.50 -24.00 173.44  100
 40  \w   -128.00 -78.00   0.50    0.05    --  -79.50 -22.00 121.12  100
 41  \w   -131.00 -81.00   0.50    0.05    --  -79.50 -23.00  89.46  100
 42  \w   -132.00 -82.00   0.50    0.05    --  -79.50 -24.00  72.43  100
 43  \w   -100.00 -34.00   0.50    0.05    --  -60.16 -15.00 150.00  132
 44  \w   -132.00 -81.00   0.50    0.05    --  -79.50 -24.00  46.02  102
 45  \w   -127.00 -77.00   0.50    0.05    --  -76.35 -15.00 -60.00  100
 46  \w   -131.00 -81.00   0.50    0.05    --  -79.50 -23.00 -92.09  100
 47  \w   -130.00 -78.00   0.50    0.05    --  -79.50 -22.00-106.39  104
;
_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      -0.0997455000
_diffrn_orient_matrix_UB_12      0.0801895000
_diffrn_orient_matrix_UB_13      0.0203044000
_diffrn_orient_matrix_UB_21      -0.0918387000
_diffrn_orient_matrix_UB_22      -0.0803901000
_diffrn_orient_matrix_UB_23      -0.0313350000
_diffrn_orient_matrix_UB_31      -0.0070287000
_diffrn_orient_matrix_UB_32      -0.0870587000
_diffrn_orient_matrix_UB_33      0.0476551000
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64659
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.114
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    6.877
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.42.85a (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            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_preparation
;
 Crystals were grown from saturated solution of DCM and hexane at RT. 
 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          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.477
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0349P)^2^+4.7514P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6277
_reflns_number_total             6332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01798b2.cif
_cod_data_source_block           KR1133_AhMa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713539
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.371
_shelx_res_checksum              30946