Structural Determination of Ruthenium-Porphyrin Complexes Relevant to Catalytic Epoxidation of Olefins
Emma Gallo; Alessandro Caselli; Fabio Ragaini; Simone Fantauzzi; Norberto Masciocchi; Angelo Sironi; Sergio Cenini; Inorganic Chemistry 44 (2005) 2039–2049; doi:10.1021/ic048587w

data_4300878
_publ_section_title
;

Structural Determination of Ruthenium-Porphyrin Complexes Relevant to

Catalytic Epoxidation of Olefins

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2039
_journal_page_last               2049
_journal_paper_doi               10.1021/ic048587w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C45 H30 N4 O2 Ru'
_chemical_formula_weight         759.80
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   13.5580(15)
_cell_length_b                   13.5580(15)
_cell_length_c                   9.6846(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1780.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9948
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.6881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                786
_reflns_number_total             842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048587wsi20041008_102918.cif
_cod_data_source_block           RuTPPCOH2O
_cod_database_code               4300878