Unprecedented formation of organo-ruthenium(ii) complexes containing 2-hydroxy-1-naphthaldehyde S-benzyldithiocarbazate: synthesis, X-ray crystal structure, DFT study and their biological activities in vitro
Vijayan, Paranthaman; Viswanathamurthi, Periasamy; Sugumar, Paramasivam; Ponnuswamy, Mondikalipudur Nanjappagounder; Balakumaran, Manickam Dakshinamoorthi; Kalaichelvan, Pudupalayam Thangavelu; Velmurugan, Krishnaswamy; Nandhakumar, Raju; Butcher, Ray Jay; Inorganic Chemistry Frontiers 2 (2015) 620–; doi:10.1039/C5QI00029G

data_4348896
_publ_section_title
;
 Unprecedented formation of organo-ruthenium(ii) complexes containing
 2-hydroxy-1-naphthaldehyde S-benzyldithiocarbazate: synthesis, X-ray
 crystal structure, DFT study and their biological activities in vitro
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              620
_journal_paper_doi               10.1039/C5QI00029G
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C57 H46 As2 Cl4 N2 O2 Ru S2'
_chemical_formula_sum            'C57 H46 As2 Cl4 N2 O2 Ru S2'
_chemical_formula_weight         1247.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-02-10 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.082(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0014(5)
_cell_length_b                   16.8333(6)
_cell_length_c                   24.6941(9)
_cell_measurement_reflns_used    13137
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      39.2560
_cell_measurement_theta_min      2.9500
_cell_volume                     5321.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            67233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         41.152
_diffrn_reflns_theta_min         2.986
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
orange
;
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description
;
prism
;
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         34128
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.3681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20683
_reflns_number_total             34128
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00029g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4348896
_shelxl_version_number           2013-4
_shelx_res_checksum              99429
_shelx_hkl_checksum              20919