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_4119028
_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            'C48 H27 B F24 N5 O3 Re'
_chemical_formula_weight         1374.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.072(2)
_cell_length_b                   15.982(2)
_cell_length_c                   18.311(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4996.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.736
_diffrn_measured_fraction_theta_max 0.736
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.1329
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11278
_diffrn_reflns_theta_full        28.77
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.571
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.025(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         7715
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                4815
_reflns_number_total             7715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310981m_si_001_1.cif
_cod_data_source_block           ial186a-complex2a
_cod_original_cell_volume        4995.8(11)
_cod_database_code               4119028