Structure and Characterization of the First Metal Complex of Dithiaporphyrin: Ru(S2TTP)Cl2
Chen-Hsiung Hung; Chen-Kuo Ou; Gene-Hsiang Lee; Shie-Ming Peng; Inorganic Chemistry 40 (2001) 6845–6847; doi:10.1021/ic010705h

data_4320733
_publ_section_title
;
 Structure and Characterization of the First Metal Complex of
 Dithiaporphyrin: Ru(S2TTP)Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6845
_journal_page_last               6847
_journal_paper_doi               10.1021/ic010705h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C50 H40 Cl6 N2 Ru S2'
_chemical_formula_weight         1046.73
_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                86.326(2)
_cell_angle_beta                 71.225(2)
_cell_angle_gamma                73.912(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1025(9)
_cell_length_b                   15.1884(12)
_cell_length_c                   15.3086(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2347.5(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 0.957
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14974
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_correction_T_min  0.8154
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Long Needle'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         10366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.236
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                5370
_reflns_number_total             10366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010705h.cif
_cod_data_source_block           h131m
_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.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320733