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_4314219
_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            'C74.5 H75 Cl9 N4 O2 Os2 P2 S4'
_chemical_formula_weight         1948.02
_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                68.4310(10)
_cell_angle_beta                 66.6190(10)
_cell_angle_gamma                67.4130(10)
_cell_formula_units_Z            2
_cell_length_a                   15.8687(10)
_cell_length_b                   16.5049(10)
_cell_length_c                   17.7119(11)
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.27
_cell_volume                     3802.6(4)
_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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22490
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.618
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     877
_refine_ls_number_reflns         16372
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                11357
_reflns_number_total             16372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030075e_5.cif
_cod_data_source_block           '[OsCl2NCSO2MePPh3].1.5CH2Cl2'
_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_original_formula_sum        'C74.50 H75 Cl9 N4 O2 Os2 P2 S4'
_cod_database_code               4314219