Ruthenium Complexes of Thiaporphyrin and Dithiaporphyrin
Chuan-Hung Chuang; Chen-Kuo Ou; Shan-Tung Liu; Anil Kumar; Wei-Min Ching; Pei-Chun Chiang; Mira Anne C. dela Rosa; Chen-Hsiung Hung; Inorganic Chemistry 50 (2011) 11947–11957; doi:10.1021/ic200977n

data_4326970
_publ_section_title
;
 Ruthenium Complexes of Thiaporphyrin and Dithiaporphyrin
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11947
_journal_page_last               11957
_journal_paper_doi               10.1021/ic200977n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C48 H36 Cl2 N3 Ru S'
_chemical_formula_weight         858.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 116.673(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.218(2)
_cell_length_b                   16.921(2)
_cell_length_c                   15.4948(16)
_cell_measurement_temperature    298(2)
_cell_volume                     4971.1(9)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0645
_diffrn_reflns_av_sigmaI/netI    0.2049
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14350
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.496
_exptl_absorpt_correction_T_max  0.9521
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       Block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.614
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.614
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0550
_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^)+(0.1002P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                1625
_reflns_number_total             5080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200977n_si_002_5.cif
_cod_data_source_block           hjh015n-sr
_cod_original_cell_volume        4970.9(9)
_cod_database_code               4326970