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_4075885
_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_absolute_configuration unk
_chemical_formula_sum            'C15 H14 N4 O2'
_chemical_formula_weight         282.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-11-29T14:19:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1237(4)
_cell_length_b                   11.3329(6)
_cell_length_c                   17.3278(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1398.91(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19787
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.25
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+0.0361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                2640
_reflns_number_total             3240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050244ysi20050725_055945.cif
_cod_data_source_block           compound1
_cod_database_code               4075885