Rhodium(III)-catalyzed vinylic C-H activation: a direct route toward pyridinium salts.
Luo, Ching-Zong; Jayakumar, Jayachandran; Gandeepan, Parthasarathy; Wu, Yun-Ching; Cheng, Chien-Hong; Organic letters 17 (2015) 924–927; doi:10.1021/acs.orglett.5b00028

data_1554764
_publ_section_title
;
 Rhodium(III)-catalyzed vinylic C-H activation: a direct route toward
 pyridinium salts.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              924
_journal_page_last               927
_journal_paper_doi               10.1021/acs.orglett.5b00028
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C25 H20 B F4 N O'
_chemical_formula_weight         437.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 110.527(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.720(3)
_cell_length_b                   18.331(4)
_cell_length_c                   12.174(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2240.4(10)
_computing_data_reduction        'SHELXS-86 (Sheldrick, 1986)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12880
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.000
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_diffrn_reflns_theta_min         2.313
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9374
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
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_refine_ls_R_factor_all          0.0980
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+2.4165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2838
_reflns_number_total             3912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol5b00028_si_002.cif
_cod_data_source_block           a16207
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2240.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1554764
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.975
_shelxl_version_number           2014-3
_shelx_res_checksum              85675
_shelx_hkl_checksum              10923