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_4348897
_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         'C56 H44 Cl N2 O2 P2 Ru S2'
_chemical_formula_sum            'C56 H44 Cl N2 O2 P2 Ru S2'
_chemical_formula_weight         1039.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-02-10 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                88.900(2)
_cell_angle_beta                 71.657(2)
_cell_angle_gamma                85.455(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1173(5)
_cell_length_b                   14.4593(8)
_cell_length_c                   14.6783(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2835.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35422
_diffrn_reflns_theta_full        31.60
_diffrn_reflns_theta_max         31.60
_diffrn_reflns_theta_min         0.970
_exptl_absorpt_coefficient_mu    0.492
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1066.0
_refine_diff_density_max         3.300
_refine_diff_density_min         -1.510
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.0002(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         19045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+8.3258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                9110
_reflns_number_total             19045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00029g2.cif
_cod_data_source_block           ruapp_0m
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4348897