Origin of the Deactivation in Styrene Aziridination by Aryl Azides, Catalyzed by Ruthenium Porphyrin Complexes. Structural Characterization of a Δ2-1,2,3-Triazoline RuII(TPP)CO Complex
Fantauzzi, Simone; Gallo, Emma; Caselli, Alessandro; Ragaini, Fabio; Macchi, Piero; Casati, Nicola; Cenini, Sergio; Organometallics 24 (2005) 4710–; doi:10.1021/om050244y

data_4075886
_publ_section_title
;
 Origin of the Deactivation in Styrene Aziridination by Aryl Azides,
 Catalyzed by Ruthenium Porphyrin Complexes. Structural Characterization
 of a \D2-1,2,3-Triazoline RuII(TPP)CO Complex
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4710
_journal_paper_doi               10.1021/om050244y
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C60 H42 N8 O3 Ru'
_chemical_formula_weight         1024.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-11-29T17:56:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.
_cell_angle_beta                 98.732(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   36.219(4)
_cell_length_b                   10.0641(11)
_cell_length_c                   27.304(3)
_cell_measurement_temperature    293(2)
_cell_volume                     9837.3(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22922
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.78
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+16.7971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                4580
_reflns_number_total             7067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050244ysi20050725_055945.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        9837.1(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4075886