A convenient synthesis of quinolizinium salts through Rh(III) or Ru(II)-catalyzed C-H bond activation of 2-alkenylpyridines
Ching-Zong Luo; Parthasarathy Gandeepan; Chien-Hong Cheng; Chem.Commun. 49 (2013) 8528–; doi:10.1039/c3cc45004j

data_7109750
_publ_section_title
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 A convenient synthesis of quinolizinium salts through Rh(III) or
 Ru(II)-catalyzed C-H bond activation of 2-alkenylpyridines
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_journal_name_full               Chem.Commun.
_journal_page_first              8528
_journal_paper_doi               10.1039/c3cc45004j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C34 H32 B2 F8 N2'
_chemical_formula_weight         642.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.921(2)
_cell_angle_beta                 83.610(2)
_cell_angle_gamma                74.824(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2675(3)
_cell_length_b                   7.9484(4)
_cell_length_c                   27.5441(13)
_cell_measurement_reflns_used    5807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.99
_cell_volume                     1518.69(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0291
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_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24864
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         0.334
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0784P)^2^+0.1253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                5285
_reflns_number_total             7473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45004j.txt
_cod_data_source_block           121217lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1518.70(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109750