Rhenium(V) oxo complexes with acetylacetone derived Schiff bases: structure and catalytic epoxidation.
Sachse, Anna; Mösch-Zanetti, Nadia C; Lyashenko, Ganna; Wielandt, J. Wolfram; Most, Kerstin; Magull, Jörg; Dall'Antonia, Fabio; Pal, Aritra; Herbst-Irmer, Regine; Inorganic chemistry 46 (2007) 7129–7135; doi:10.1021/ic700381n

data_4339862
_publ_section_title
;
 Rhenium(V) oxo complexes with acetylacetone derived Schiff bases:
 structure and catalytic epoxidation.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7129
_journal_page_last               7135
_journal_paper_doi               10.1021/ic700381n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C35.5 H62 Cl3 N2 O3 Re S'
_chemical_formula_weight         889.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 113.981(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5256(6)
_cell_length_b                   17.4906(6)
_cell_length_c                   17.1378(8)
_cell_measurement_temperature    133(2)
_cell_volume                     3978.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38550
_diffrn_reflns_theta_full        24.83
_diffrn_reflns_theta_max         24.83
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.343
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+1.4757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5622
_reflns_number_total             6807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700381n_si1.cif
_cod_data_source_block           as161
_cod_original_formula_sum        'C35.50 H62 Cl3 N2 O3 Re S'
_cod_database_code               4339862