Role of Cation-π Interactions in the Photodimerization of trans-4-Styrylpyridines
Shinji Yamada; Naoko Uematsu; Kaori Yamashita; Journal of the American Chemical Society 129 (2007) 12100–12101; doi:10.1021/ja074874y

data_4109989
_publ_section_title
;
 Role of Cation-\p Interactions in the Photodimerization of
 trans-4-Styrylpyridines
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12100
_journal_page_last               12101
_journal_paper_doi               10.1021/ja074874y
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C13 H16 Cl N O2 '
_chemical_formula_sum            'C13 H16 Cl N O2'
_chemical_formula_weight         253.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.659(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.675(2)
_cell_length_b                   17.749(3)
_cell_length_c                   7.8416(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      18.0
_cell_volume                     1340.0(4)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3235
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_standards_decay_%        10.28
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             536.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       0.0065(9)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2332
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.4058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                2076
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja074874ysi20070703_040529.cif
_cod_data_source_block           '_4-STYLYLPYRIDINEHCL1'
_cod_original_cell_volume        1339.9(4)
_cod_original_formula_sum        'C13 H16 Cl N O2 '
_cod_database_code               4109989