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_7043236
_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         'C28 H34 Br N6 Ru, Br'
_chemical_formula_sum            'C28 H34 Br2 N6 Ru'
_chemical_formula_weight         715.48
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-08-16
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-09-29 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.225(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2731(4)
_cell_length_b                   11.5926(3)
_cell_length_c                   18.4878(5)
_cell_measurement_reflns_used    11785
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      26.3550
_cell_measurement_theta_min      2.0870
_cell_volume                     2851.53(15)
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details
;
  1 omega   35.00  122.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000  -90.0000 87

  2 omega   24.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   57.0000  -60.0000 80

  3 omega  -20.00   82.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -99.0000  -90.0000 102

  4 omega  -48.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  -38.0000   90.0000 128

  5 omega   61.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622  178.0000 -180.0000 56

  6 omega  -10.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.8622   38.0000   60.0000 119
;
_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      -0.0445527000
_diffrn_orient_matrix_UB_12      0.0094861000
_diffrn_orient_matrix_UB_13      0.0077729000
_diffrn_orient_matrix_UB_21      0.0094015000
_diffrn_orient_matrix_UB_22      0.0602125000
_diffrn_orient_matrix_UB_23      0.0022272000
_diffrn_orient_matrix_UB_31      -0.0277519000
_diffrn_orient_matrix_UB_32      0.0050823000
_diffrn_orient_matrix_UB_33      -0.0403601000
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23086
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59868
_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 orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       'Dichloromethane hexane layer'
_exptl_crystal_size_max          0.5376
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.1658
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0378P)^2^+2.2125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                5243
_reflns_number_total             5820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00938k2.cif
_cod_data_source_block           Complex-2
_cod_original_cell_volume        2851.53(13)
_cod_database_code               7043236
_chemical_oxdiff_formula         'Ru1 C28 H34 N6 Br2'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32