η2-Porphyrin Ru(II) π Complexes
Shigeru Yamaguchi; Hiroshi Shinokubo; Atsuhiro Osuka; Journal of the American Chemical Society 132 (2010) 9992–9993; doi:10.1021/ja104842h

data_4102725
_publ_section_title
;
 \h2-Porphyrin Ru(II) \p Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9992
_journal_page_last               9993
_journal_paper_doi               10.1021/ja104842h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C94.5 H88 Cl8 F6 N8 O1.5 P Ru'
_chemical_formula_weight         1889.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                98.560(2)
_cell_angle_beta                 108.486(2)
_cell_angle_gamma                95.273(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6211(15)
_cell_length_b                   16.9965(16)
_cell_length_c                   18.8231(17)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.20
_cell_volume                     4635.1(8)
_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      123(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34970
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.479
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         22837
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1459P)^2^+13.3521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                19368
_reflns_number_total             22837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104842h_si_001.cif
_cod_data_source_block           90713yamaguchi
_cod_original_formula_sum        'C94.50 H88 Cl8 F6 N8 O1.50 P Ru'
_cod_database_code               4102725