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_4108488
_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
;
 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            'C23 H25 N6 O3 Re'
_chemical_formula_weight         619.69
_chemical_name_systematic
;
 ?
;
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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                90.000
_cell_angle_beta                 120.652(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   13.4701(2)
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_cell_length_c                   17.5998(5)
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    150
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_cell_measurement_theta_min      0.407
_cell_volume                     2405.72(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         25.37
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_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.490
_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            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+2.1187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3791
_reflns_number_total             4424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805888f_si_003_5.cif
_cod_data_source_block           Compound_2c_(ma423)
_cod_database_code               4108488