Pd-catalyzed diarylation of aniline—a way to a non-linear bis(terpyridyl) ligand providing increased electronic communication
Johansson, Olof; Eriksson, Lars; Lomoth, Reiner; Dalton Transactions  (2008) 3649–3651; doi:10.1039/b804461a

data_7004224
_publ_section_title
;
 Pd-catalyzed diarylation of aniline---a way to a non-linear
 bis(terpyridyl) ligand providing increased electronic communication
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3649
_journal_page_last               3651
_journal_paper_doi               10.1039/b804461a
_journal_year                    2008
_chemical_formula_moiety         'C36 H25 N7'
_chemical_formula_sum            'C36 H25 N7'
_chemical_formula_weight         555.63
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of the cif from SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.063(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.670(3)
_cell_length_b                   8.4665(12)
_cell_length_c                   22.428(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.4
_cell_volume                     5809.2(11)
_computing_cell_refinement       'Cell (STOE, 1998)'
_computing_data_collection       'Expose (STOE, 1998)'
_computing_data_reduction        'Integrate (STOE, 1998)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\f scan'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21890
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colour_less
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0682P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2998
_reflns_number_total             5402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b804461a.txt
_cod_data_source_block           rb_oj289
_cod_original_cell_volume        5809.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7004224