Cation-π Interactions of a Thiocarbonyl Group and a Carbonyl Group with a Pyridinium Nucleus
Shinji Yamada; Tomoko Misono; Seiji Tsuzuki; Journal of the American Chemical Society 126 (2004) 9862–9872; doi:10.1021/ja0490119

data_4112831
_publ_section_title
;
 Cation-\p Interactions of a Thiocarbonyl Group and a Carbonyl Group with
 a Pyridinium Nucleus
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9862
_journal_page_last               9872
_journal_paper_doi               10.1021/ja0490119
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C16 H15 Br N2 O S2'
_chemical_formula_weight         395.33
_chemical_melting_point          471(1)
_chemical_name_systematic
; 
 1-Benzyl-3-(2-thioxothiazolidine-3-carbonyl)pyridinium bromide 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 101.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.132(3)
_cell_length_b                   7.399(2)
_cell_length_c                   14.431(3)
_cell_measurement_temperature    293(2)
_cell_volume                     850.9(4)
_computing_cell_refinement       'Rigaku afc7r'
_computing_data_collection       'Rigaku afc7r'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku afc7r'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0057
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1343
_diffrn_reflns_theta_max         67.40
_diffrn_reflns_theta_min         5.80
_exptl_absorpt_coefficient_mu    5.603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_coef       0.0220(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.476
_refine_ls_goodness_of_fit_obs   1.450
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1341
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.528
_refine_ls_restrained_S_obs      1.449
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_obs          0.0235
_refine_ls_shift/esd_max         -0.039
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0888
_refine_ls_wR_factor_obs         0.0840
_reflns_number_observed          1336
_reflns_number_total             1343
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0490119si20040312_111626_2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4112831