Synthesis, Characterization, and Norbornene Polymerization Behavior of the Half-Sandwich Complexes [Cp*3M3(μ3-L)Cl3] and [Cp*M(2-SPyH)Cl2] (M = Ir, M = Rh, [L]3−= 1,3,5-Triazine-2,4,6-trithiolato, 2-SPy = 2-Pyridinethione)
Han, Ying-Feng; Huang, Yuan-Biao; Lin, Yue-Jian; Jin, Guo-Xin; Organometallics 27 (2008) 961–; doi:10.1021/om7010003

data_4070769
_publ_section_title
;
 Synthesis, Characterization, and Norbornene Polymerization Behavior of
 the Half-Sandwich Complexes [Cp*3M3(\m3-L)Cl3] and [Cp*M(2-SPyH)Cl2] (M =
 Ir, M = Rh, [L]3&#x2212;= 1,3,5-Triazine-2,4,6-trithiolato, 2-SPy =
 2-Pyridinethione)
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              961
_journal_paper_doi               10.1021/om7010003
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C15 H20 Cl2 Ir N S'
_chemical_formula_weight         509.48
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.11(4)
_cell_length_b                   16.00(7)
_cell_length_c                   23.70(10)
_cell_measurement_reflns_used    963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.894
_cell_measurement_theta_min      2.692
_cell_volume                     3455(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15911
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        11.79
_exptl_absorpt_coefficient_mu    8.151
_exptl_absorpt_correction_T_max  0.4961
_exptl_absorpt_correction_T_min  0.2351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.573
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3834
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                2808
_reflns_number_total             3834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7010003-file003.cif
_cod_data_source_block           f61227c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3454(25)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4070769