Ruthenium(II) Complexes Containing Phosphine-Functionalized Thiosemicarbazone Ligand: Synthesis, Structures and Catalytic C-N Bond Formation Reactions via N-alkylation
Ramachandran, Rangasamy; Prakash, Govind; Selvamurugan, Sellappan; Viswanathamurthi, Periasamy; Malecki, Jan; Linert, Wolfgang; Gusev, Alexey N.; RSC Adv.  (2015) –; doi:10.1039/C4RA14797A

data_7219256
_publ_section_title
;
 Ruthenium(II) Complexes Containing Phosphine-Functionalized
 Thiosemicarbazone Ligand: Synthesis, Structures and Catalytic C-N Bond
 Formation Reactions via N-alkylation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14797A
_journal_year                    2015
_chemical_formula_sum            'C41 H36 Cl N3 O P2 Ru S'
_chemical_formula_weight         817.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-26 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3401(5)
_cell_length_b                   16.5933(5)
_cell_length_c                   15.1214(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3576.1(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38482
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.7211
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8983
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                6485
_reflns_number_total             8983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14797a2.cif
_cod_data_source_block           sh60
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7219256