Synthesis and molecular structure of arene ruthenium(ii) benzhydrazone complexes: impact of substitution at the chelating ligand and arene moiety on antiproliferative activity
Mohamed Subarkhan, Mohamed Kasim; Ramesh, Rengan; Liu, Yu; New J. Chem. 40 (2016) 9813–; doi:10.1039/C6NJ01936F

data_7055829
_publ_section_title
;
 Synthesis and molecular structure of arene ruthenium(ii) benzhydrazone
 complexes: impact of substitution at the chelating ligand and arene
 moiety on antiproliferative activity
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9813
_journal_paper_doi               10.1039/C6NJ01936F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C27 H28 Cl N3 O2 Ru'
_chemical_formula_weight         563.04
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-04 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.636(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9632(4)
_cell_length_b                   12.8382(4)
_cell_length_c                   18.2364(6)
_cell_measurement_reflns_used    4448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      52.424
_cell_measurement_theta_min      4.882
_cell_volume                     2654.00(15)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27173
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         2.443
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.719
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0895P)^2^+0.5610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3885
_reflns_number_total             7681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj01936f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055829--7055830.cif.'
_cod_database_code               7055829
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63600