Synthesis, Reactivity Studies, Structural Aspects, and Solution Behavior of Half Sandwich Ruthenium(II) N,N',N"-Triarylguanidinate Complexes
Taruna Singh; Ram Kishan; Munirathinam Nethaji; Natesan Thirupathi; Inorganic Chemistry 51 (2012) 157–169; doi:10.1021/ic201343w

data_4327740
_publ_section_title
;
 Synthesis, Reactivity Studies, Structural Aspects, and Solution Behavior
 of Half Sandwich Ruthenium(II) N,N',N"-Triarylguanidinate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              157
_journal_page_last               169
_journal_paper_doi               10.1021/ic201343w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C35 H42 Cl N3 Ru'
_chemical_formula_sum            'C35 H42 Cl N3 Ru'
_chemical_formula_weight         641.24
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.809(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4275(13)
_cell_length_b                   14.3557(13)
_cell_length_c                   30.288(3)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      1.34
_cell_volume                     6272.5(10)
_computing_cell_refinement       'BRUKER SMART APEX CCD'
_computing_data_collection       'BRUKER SMART APEX CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WINGX V1.80.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       OMEGA
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            49297
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.8770
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.246
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.8176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                5892
_reflns_number_total             7812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201343w_si_002_4.cif
_cod_data_source_block           pnt-4
_cod_original_cell_volume        6272.6(10)
_cod_database_code               4327740