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_1512799
_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 I2 N4 P Ru S'
_chemical_formula_weight         849.46
_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                   11.3207(2)
_cell_length_b                   17.7526(4)
_cell_length_c                   30.2606(6)
_cell_measurement_temperature    273(2)
_cell_volume                     6081.5(2)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            85408
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sababs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.522
_refine_diff_density_min         -2.048
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0767P)^2^+28.4862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1787
_reflns_number_gt                5191
_reflns_number_total             6639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-583-590-2.cif
_cod_data_source_block           tkm_3_0m
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1512799