Ruthenium Complexes with Chiral Tetradentate Imino-Sulfoxide Ligands
Chui-Ying Lai; Wing-Leung Mak; Eddie Y. Y. Chan; Yiu-Keung Sau; Qian-Feng Zhang; Samuel M. F. Lo; Ian D. Williams; Wa-Hung Leung; Inorganic Chemistry 42 (2003) 5863–5870; doi:10.1021/ic030075e

data_4314218
_publ_contact_author_address
;
       Department of Chemistry
       The Hong Kong University of Science and Technology
       Clear Water Bay, Kowloon
       Hong Kong
;
_publ_contact_author_email       chleung@ust.hk
_publ_contact_author_fax         '852 23581594'
_publ_contact_author_name        'Dr. Wa-Hung Leung'
_publ_contact_author_phone       '852 23587360'
_publ_section_title
;
 Ruthenium Complexes with Chiral Tetradentate Imino-Sulfoxide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5863
_journal_page_last               5870
_journal_paper_doi               10.1021/ic030075e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C18 H24 Cl F6 N2 O4 P Ru S2'
_chemical_formula_weight         678.00
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                114.2560(10)
_cell_angle_beta                 93.0420(10)
_cell_angle_gamma                99.7640(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0506(5)
_cell_length_b                   11.5196(7)
_cell_length_c                   12.7984(8)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.70
_cell_volume                     1187.69(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7052
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Cube
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Orange
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0332P)^2^+0.8113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                4542
_reflns_number_total             5071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030075e_4.cif
_cod_data_source_block           '[RuClH2ONCSOMe][PF6].H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314218