Alteration of steric hindrance modulates glutathione resistance and cytotoxicity of three structurally related Ru(II)-p-cymene complexes.
Purkait, Kallol; Chatterjee, Saptarshi; Karmakar, Subhendu; Mukherjee, Arindam; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8541–8555; doi:10.1039/c5dt04781a

data_7038975
_publ_section_title
;
 Alteration of steric hindrance modulates glutathione resistance and
 cytotoxicity of three structurally related Ru(II)-p-cymene complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8541
_journal_page_last               8555
_journal_paper_doi               10.1039/c5dt04781a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H27 Cl N3 Ru, F6 P'
_chemical_formula_sum            'C22 H27 Cl F6 N3 P Ru'
_chemical_formula_weight         614.96
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-04
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-04-04 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                113.365(4)
_cell_angle_beta                 93.289(4)
_cell_angle_gamma                97.822(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7779(4)
_cell_length_b                   12.0974(6)
_cell_length_c                   12.3892(5)
_cell_measurement_reflns_used    5244
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      24.9780
_cell_measurement_theta_min      1.7910
_cell_volume                     1187.48(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_details
;
  1 omega   68.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000   90.0000 31

  2 omega   24.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   38.0000  -30.0000 87

  3 omega   33.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  -77.0000   30.0000 40

  4 omega   12.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000   60.0000 86

  5 omega   57.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000   60.0000 64

  6 omega   35.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000  -30.0000 85

  7 omega   12.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000 -180.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0749852000
_diffrn_orient_matrix_UB_12      0.0123696000
_diffrn_orient_matrix_UB_13      -0.0099896000
_diffrn_orient_matrix_UB_21      0.0294868000
_diffrn_orient_matrix_UB_22      0.0636420000
_diffrn_orient_matrix_UB_23      0.0267480000
_diffrn_orient_matrix_UB_31      0.0161761000
_diffrn_orient_matrix_UB_32      -0.0015629000
_diffrn_orient_matrix_UB_33      -0.0559770000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7744
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2823
_exptl_crystal_size_mid          0.1938
_exptl_crystal_size_min          0.1006
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.8593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3857
_reflns_number_total             4201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04781a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7038974--7038975.cif.'
_cod_original_cell_volume        1187.48(9)
_cod_database_code               7038975
_reflns_odcompleteness_completeness 86.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32