Mechanistic Insight into Olefin Epoxidation Catalyzed by Rhenium(V) Oxo Complexes That Contain Pyridazine-Based Ligands
Katrin R. Grünwald; Gerald Saischek; Manuel Volpe; Nadia C. Mösch-Zanetti; Inorganic Chemistry 50 (2011) 7162–7171; doi:10.1021/ic200756r

data_4325792
_publ_section_title
;
 Mechanistic Insight into Olefin Epoxidation Catalyzed by Rhenium(V) Oxo
 Complexes That Contain Pyridazine-Based Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7162
_journal_page_last               7171
_journal_paper_doi               10.1021/ic200756r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C16 H19 Cl2 N4 O2 Re, C H2 Cl2'
_chemical_formula_sum            'C17 H21 Cl4 N4 O2 Re'
_chemical_formula_weight         641.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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            4
_cell_length_a                   18.639(3)
_cell_length_b                   15.233(2)
_cell_length_c                   7.9877(11)
_cell_measurement_reflns_used    9738
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.04
_cell_measurement_theta_min      2.57
_cell_volume                     2267.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26521
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.849
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 2797 Friedel pairs'
_refine_ls_abs_structure_Flack   0.488(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0281P)^2^+3.4694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                5048
_reflns_number_total             6200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200756r_si_002_1.cif
_cod_data_source_block           REOPYC
_cod_original_cell_volume        2267.9(5)
_cod_database_code               4325792