Synthesis, X-ray structure, spectroscopic and DFT study of cis-[Ru(PPh3)(L)X2] complexes (X = Cl-, Br-, I- and NCS-) (L = 1-methyl-2-{(o-thiomethyl)phenylazo}imidazole
Mahendra Sekhar Jana; Ajoy Kumar Pramanik; Subhankar Kundu; Deblina Sarkar; Subrata Jana; Tapan Kumar Mondal; Inorganica Chimica Acta 394 (2013) 583–590; doi:10.1016/j.ica.2012.09.011

data_1512798
_publ_section_title
;
 Synthesis, X-ray structure, spectroscopic and DFT study of
 cis-[Ru(PPh3)(L)X2] complexes (X = Cl-, Br-, I- and NCS-) (L =
 1-methyl-2-{(o-thiomethyl)phenylazo}imidazole
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              583
_journal_page_last               590
_journal_paper_doi               10.1016/j.ica.2012.09.011
_journal_volume                  394
_journal_year                    2013
_chemical_formula_sum            'C29 H27 Cl2 N4 P Ru S'
_chemical_formula_weight         666.55
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.220(3)
_cell_length_b                   16.927(4)
_cell_length_c                   30.679(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5827(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1022
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            58600
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+25.6993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                3848
_reflns_number_total             5197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-583-590-1.cif
_cod_data_source_block           tkm_1_0m
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1512798