<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_7713538
_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         'C34 H28 Br1.30 Cl0.70 Mn N2 O2 P2'
_chemical_formula_sum            'C34 H28 Br1.3 Cl0.7 Mn N2 O2 P2'
_chemical_formula_weight         742.34
_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_date             2023-07-05
_audit_creation_method           'CIF-fill 1.4k (K.Radacki, 2005-23)'
_audit_update_record
;
2023-07-05 deposited with the CCDC.	2023-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.6700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9592(3)
_cell_length_b                   11.30260(10)
_cell_length_c                   13.1315(2)
_cell_measurement_reflns_used    12549
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8030
_cell_measurement_theta_min      3.4430
_cell_volume                     3191.82(7)
_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 0.970
_diffrn_measurement_details
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  \w     20.00  86.00   0.50    0.15    --   58.57-126.00-150.00  132
  2  \w     37.00  93.00   0.50    0.25    --   82.28-112.00-120.00  112
  3  \w     37.00  93.00   0.50    0.25    --   82.28-112.00 -30.00  112
  4  \w     37.00  93.00   0.50    0.25    --   82.28-112.00  30.00  112
  5  \w     37.00  93.00   0.50    0.25    --   82.28-112.00  90.00  112
  6  \w     39.00  90.00   0.50    0.25    --   85.25-110.00 112.99  102
  7  \w     42.00  93.00   0.50    0.25    --   85.25 -97.00 -84.06  102
  8  \w     37.00  87.00   0.50    0.25    --   82.28-112.00-180.00  100
  9  \w     38.00 109.00   0.50    0.15    --   58.57  15.00 -30.00  142
 10  \w     46.00 133.00   0.50    0.25    --   82.28  15.00  30.00  174
 11  \w     85.00 135.00   0.50    0.25    --   85.25  24.00-134.66  100
 12  \w     46.00 133.00   0.50    0.25    --   82.28  15.00 -60.00  174
 13  \w    -97.00 -33.00   0.50    0.25    --  -79.50 115.00 -62.94  128
 14  \w    -98.00 -32.00   0.50    0.25    --  -79.50 120.00 -17.17  132
 15  \w    -97.00 -33.00   0.50    0.25    --  -79.50 115.00-152.56  128
 16  \w   -131.00 -67.00   0.50    0.25    --  -79.50 -20.00  54.09  128
 17  \w   -131.00 -73.00   0.50    0.25    --  -79.50 -22.00  -7.96  116
 18  \w   -122.00 -58.00   0.50    0.15    --  -70.00 -21.00  29.29  128
 19  \w   -125.00 -57.00   0.50    0.25    --  -74.00 -18.00 -81.71  136
 20  \w   -132.00 -81.00   0.50    0.25    --  -79.50 -24.00-175.45  102
;
_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      0.0028137000
_diffrn_orient_matrix_UB_12      0.0774780000
_diffrn_orient_matrix_UB_13      -0.0954634000
_diffrn_orient_matrix_UB_21      0.0694503000
_diffrn_orient_matrix_UB_22      0.0242321000
_diffrn_orient_matrix_UB_23      0.0434491000
_diffrn_orient_matrix_UB_31      0.0174568000
_diffrn_orient_matrix_UB_32      -0.1094108000
_diffrn_orient_matrix_UB_33      -0.0578996000
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16221
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.152
_diffrn_reflns_theta_min         4.419
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_exptl_absorpt_coefficient_mu    7.033
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.460
_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            'clear yellow'
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_preparation
;
 Crystals were grown at RT from saturated solution of a mixture of chloroform 
 and hexane. 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          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0216
_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^)+(0.0255P)^2^+4.3354P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3185
_reflns_number_total             3210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01798b2.cif
_cod_data_source_block           KR1135b_AhMa_a
_cod_original_cell_volume        3191.81(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C34 H28 Br1.30 Cl0.70 Mn N2 O2 P2'
_cod_database_code               7713538
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.399
_shelx_estimated_absorpt_t_max   0.570
_shelx_res_checksum              91450