Synthesis, characterization and application of organorhenium(vii) trioxides in metathesis reactions and epoxidation catalysis.
Dyckhoff, Florian; Li, Su; Reich, Robert M.; Hofmann, Benjamin J.; Herdtweck, Eberhardt; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9755–9764; doi:10.1039/c8dt02326c

data_7046993
_publ_section_title
;
 Synthesis, characterization and application of organorhenium(vii)
 trioxides in metathesis reactions and epoxidation catalysis.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9755
_journal_page_last               9764
_journal_paper_doi               10.1039/c8dt02326c
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C9 H18 N O3 Re'
_chemical_formula_sum            'C9 H18 N O3 Re'
_chemical_formula_weight         374.45
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-06-04 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2640(3)
_cell_length_b                   13.0928(4)
_cell_length_c                   8.2318(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    123
_cell_measurement_theta_max      36.3344
_cell_measurement_theta_min      2.4742
_cell_volume                     1106.23(5)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            85048
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        36.46
_diffrn_reflns_theta_max         36.46
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    10.968
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00792(12)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0138
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.5148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0290
_refine_ls_wR_factor_ref         0.0294
_reflns_number_gt                2641
_reflns_number_total             2782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8dt02326c2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 7046992--7046994.cif.'
_cod_database_code               7046993