From N-Alkylimidazole Ligands at a Rhenium Center: Ring Opening or Formation of NHC Complexes
Miguel A. Huertos; Julio Pérez; Lucía Riera; Amador Menéndez-Velázquez; Journal of the American Chemical Society 130 (2008) 13530–13531; doi:10.1021/ja805888f

data_4108486
_publ_contact_author
;
     JULIO PEREZ
     Departamento de Quimica Organica e Inorganica 
     IUQOEM - Facultad de Quimica
     Universidad de Oviedo-CSIC
     C/ Julian Claveria s/n
     33006 Oviedo  (ASTURIAS)
     SPAIN
;
_publ_contact_author_email       japm@uniovi.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
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 From N-Alkylimidazole Ligands at a Rhenium Center: Ring Opening or
 Formation of NHC Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13530
_journal_page_last               13531
_journal_paper_doi               10.1021/ja805888f
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C40 H42 F3 N6 O6 Re S'
_chemical_formula_weight         978.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.624(2)
_cell_angle_beta                 74.171(2)
_cell_angle_gamma                85.731(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0694(3)
_cell_length_b                   12.4173(4)
_cell_length_c                   19.2661(6)
_cell_measurement_reflns_used    15183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.5210
_cell_measurement_theta_min      3.6193
_cell_volume                     2722.68(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 1.116
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26936
_diffrn_reflns_theta_full        73.84
_diffrn_reflns_theta_max         73.84
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    5.153
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       prism
_exptl_crystal_F_000             978.5
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10101
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.128
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1735P)^2^+4.0223P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                8414
_reflns_number_total             10101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805888f_si_003_3.cif
_cod_data_source_block           Compound_3b_(ma393b)
_cod_database_code               4108486