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_4119030
_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            'C25 H28 F3 N6 O6 Re S'
_chemical_formula_weight         783.79
_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                89.142(4)
_cell_angle_beta                 77.599(4)
_cell_angle_gamma                77.534(3)
_cell_formula_units_Z            4
_cell_length_a                   13.6164(8)
_cell_length_b                   15.5341(9)
_cell_length_c                   16.0883(11)
_cell_measurement_temperature    150(2)
_cell_volume                     3243.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    0.1005
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11033
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.3704
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.670
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         11033
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_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+106.9428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2763
_reflns_number_gt                6850
_reflns_number_total             11033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310981m_si_001_3.cif
_cod_data_source_block           lucia-complex6
_cod_original_cell_volume        3243.5(3)
_cod_database_code               4119030