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_7038974
_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         'C20 H23 Cl N3 Ru, F5.98 P, H2 O'
_chemical_formula_sum            'C20 H25 Cl F5.98 N3 O P Ru'
_chemical_formula_weight         604.54
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-04
_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                90.00
_cell_angle_beta                 101.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5911(3)
_cell_length_b                   8.7956(2)
_cell_length_c                   20.0691(5)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3280
_cell_measurement_theta_min      2.7660
_cell_volume                     2351.23(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      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_details
;
  1 omega   -3.00   64.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000    0.0000 67

  2 omega  -14.00   44.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  -30.0000 58

  3 omega   75.00  108.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  -30.0000 33

  4 omega  -49.00   66.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000  120.0000 115
;
_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      0.0122375000
_diffrn_orient_matrix_UB_12      0.0626391000
_diffrn_orient_matrix_UB_13      -0.0190594000
_diffrn_orient_matrix_UB_21      0.0345196000
_diffrn_orient_matrix_UB_22      0.0264165000
_diffrn_orient_matrix_UB_23      0.0289679000
_diffrn_orient_matrix_UB_31      0.0386295000
_diffrn_orient_matrix_UB_32      -0.0434216000
_diffrn_orient_matrix_UB_33      -0.0099345000
_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  0.0273
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8970
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84128
_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            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1215
_exptl_crystal_recrystallization_method 'Dichloromethane-hexane layering'
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.2841
_exptl_crystal_size_min          0.223
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+5.6309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                4202
_reflns_number_total             4796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04781a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038974--7038975.cif.'
_cod_original_cell_volume        2351.22(10)
_cod_database_code               7038974
_chemical_oxdiff_formula         'C20 H25 N3 Ru P F6 O'
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_check_cif_alert_explanations
;
PLAT417_ALERT_2_B Short Inter D-H..H-D H1B .. H3 .. 2.04 Ang.
comment: Short contact between hydrogen of water (H1B) with H-N (H3) of complex.
;