Re-Mediated C-C Coupling of Pyridines and Imidazoles
Maialen Espinal de Viguri; Miguel A. Huertos; Julio Pérez; Lucía Riera; Irene Ara; Journal of the American Chemical Society 134 (2012) 20326–20329; doi:10.1021/ja310981m

data_4119029
_publ_contact_author
;    LUCIA RIERA 
     Departamento de Quimica Inorganica
     ISQCH - Facultad de Ciencias
     Universidad de Zaragoza-CSIC
     C/ Pedro Cerbuna 12
     50009 Zaragoza  
     SPAIN
;
_publ_contact_author_email       riera@unizar.es
_publ_contact_author_fax         +34-976761187
_publ_contact_author_phone       +34-976761184
_publ_section_title
;
 Re-Mediated C-C Coupling of Pyridines and Imidazoles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20326
_journal_page_last               20329
_journal_paper_doi               10.1021/ja310981m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C49 H29 B F24 N5 O3 Re'
_chemical_formula_weight         1388.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.5590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3687(10)
_cell_length_b                   9.4769(7)
_cell_length_c                   39.4530(19)
_cell_measurement_temperature    100(2)
_cell_volume                     4988.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.1108
_diffrn_reflns_av_sigmaI/netI    0.1658
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            41214
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  0.9503
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.502
_refine_diff_density_min         -3.025
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.808
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         11394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                5882
_reflns_number_total             11394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310981m_si_001_2.cif
_cod_data_source_block           ial198a-complex2b
_cod_database_code               4119029