Reaction of a (Salen)ruthenium(VI) Nitrido Complex with Thiols. C-H Bond Activation by (Salen)ruthenium(IV) Sulfilamido Species
Wai-Lun Man; William W. Y. Lam; Hoi-Ki Kwong; Shie-Ming Peng; Wing-Tak Wong; Tai-Chu Lau; Inorganic Chemistry 49 (2010) 73–81; doi:10.1021/ic901374f

data_4314396
_publ_contact_author_address
;
Department of Biology and Chemistry
City University of Hong Kong
Tat Chee Road,
Kowloon Tong, 
Hong Kong.
;
_publ_contact_author_email       BHTCLAU@cityu.edu.hk
_publ_contact_author_fax         (852)27887406
_publ_contact_author_name        'Prof. T.C. Lau'
_publ_contact_author_phone       (852)27887811
_publ_section_title
;
 Reaction of a (Salen)ruthenium(VI) Nitrido Complex with Thiols. C-H Bond
 Activation by (Salen)ruthenium(IV) Sulfilamido Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              73
_journal_page_last               81
_journal_paper_doi               10.1021/ic901374f
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C24 H30 N6 O2 Ru S, C H4 O'
_chemical_formula_sum            'C25 H34 N6 O3 Ru S'
_chemical_formula_weight         599.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_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_date             2009-2-27
_audit_creation_method           SHELXL-97
_audit_update_record
;

2009-02-27 # Formatted by publCIF
;
_cell_angle_alpha                105.707(3)
_cell_angle_beta                 100.373(3)
_cell_angle_gamma                92.529(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0173(14)
_cell_length_b                   13.099(2)
_cell_length_c                   14.887(3)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.63
_cell_volume                     1473.3(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w & \f 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9220
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                4992
_reflns_number_total             6375
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic901374f_si_001.cif
_cod_data_source_block           wt1149w-shelxl
_cod_original_cell_volume        1473.3(4)
_cod_database_code               4314396