Ruthenium(II) p-Cymene Complexes of a Benzimidazole based Ligand Capable of VEGFR2 Inhibition: Hydrolysis, Reactivity and Cytotoxicity Studies
Bhattacharyya, Sudipta; Purkait, Kallol; Mukherjee, Arindam; Dalton Trans.  (2017) –; doi:10.1039/C7DT00938K

data_7043235
_publ_section_title
;
 Ruthenium(II) p-Cymene Complexes of a Benzimidazole based Ligand Capable
 of VEGFR2 Inhibition: Hydrolysis, Reactivity and Cytotoxicity Studies
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00938K
_journal_year                    2017
_chemical_formula_moiety         'C18 H20 N6'
_chemical_formula_sum            'C18 H20 N6'
_chemical_formula_weight         320.40
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-11-15
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-11-15 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.057(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4406(7)
_cell_length_b                   10.4285(3)
_cell_length_c                   16.9620(7)
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3800
_cell_measurement_theta_min      2.2020
_cell_volume                     3250.3(2)
_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
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_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 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details
;
  1 omega   35.00  121.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  -30.0000 86

  2 omega  -24.00   67.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -38.0000 -120.0000 91

  3 omega  -42.00   47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -57.0000  120.0000 89

  4 omega   86.00  115.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000   60.0000 29

  5 omega   61.00  101.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   57.0000   60.0000 40

  6 omega  -57.00   70.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -77.0000   30.0000 127
;
_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      0.0242738000
_diffrn_orient_matrix_UB_12      0.0309173000
_diffrn_orient_matrix_UB_13      0.0354879000
_diffrn_orient_matrix_UB_21      -0.0284138000
_diffrn_orient_matrix_UB_22      0.0415597000
_diffrn_orient_matrix_UB_23      0.0016412000
_diffrn_orient_matrix_UB_31      -0.0097485000
_diffrn_orient_matrix_UB_32      -0.0440917000
_diffrn_orient_matrix_UB_33      0.0263285000
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16652
_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            'clear whitish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method 'dichloromethane heaxane layer'
_exptl_crystal_size_max          0.4363
_exptl_crystal_size_mid          0.2266
_exptl_crystal_size_min          0.0672
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+4.6868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2823
_reflns_number_total             3319
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00938k2.cif
_cod_data_source_block           bpybzimd
_cod_original_cell_volume        3250.4(2)
_cod_database_code               7043235
_chemical_oxdiff_formula         'C18 H20 N6'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32