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_4108484
_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
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_publ_contact_author_email       japm@uniovi.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
;
 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            'C15 H17 N6 O3 Re'
_chemical_formula_weight         515.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
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_symmetry_space_group_name_Hall  '-P 2yb'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.405(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1801(1)
_cell_length_b                   13.2920(2)
_cell_length_c                   8.1852(1)
_cell_measurement_reflns_used    4475
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2246
_cell_measurement_theta_min      3.3159
_cell_volume                     869.20(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
;
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4957
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         73.2246
_diffrn_reflns_theta_min         3.3159
_exptl_absorpt_coefficient_mu    13.923
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.49134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
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_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+5.2347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                1671
_reflns_number_total             1733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805888f_si_003_1.cif
_cod_data_source_block           Compound_2a_(lr184c)
_cod_database_code               4108484