<i>trans</i>-4-[(4-Dimethylaminophenyl)iminomethyl]-<i>N</i>-methylpyridinium <i>para</i>-toluenesulfonate
Coe, Benjamin J.; Harris, James A.; Coles, Simon J.; Hursthouse, Michael B.; Acta Crystallographica Section C 57 (2001) 857–858; doi:10.1107/S0108270101008009

data_2012108
_publ_section_title
;<i>trans</i>-4-[(4-Dimethylaminophenyl)iminomethyl]-<i>N</i>-methylpyridinium
 <i>para</i>-toluenesulfonate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              857
_journal_page_last               858
_journal_paper_doi               10.1107/S0108270101008009
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C15 H18 N3 1+, C7 H7 O3 S 1-'
_chemical_formula_moiety         'C15 H18 N3 1+, C7 H7 O3 S 1-'
_chemical_formula_sum            'C22 H25 N3 O3 S'
_chemical_formula_weight         411.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0956(14)
_cell_length_b                   19.035(4)
_cell_length_c                   15.312(3)
_cell_measurement_reflns_used    18258
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2032.8(7)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and  COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0759
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16234
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    .188
_exptl_absorpt_correction_T_max  .9925
_exptl_absorpt_correction_T_min  .9741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .04
_refine_diff_density_max         .233
_refine_diff_density_min         -.258
_refine_ls_extinction_coef       .0044(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .939
_refine_ls_R_factor_gt           .0487
_refine_ls_shift/su_max          .014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1145
_reflns_number_gt                2549
_reflns_number_total             4634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1476.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012108
_cod_database_fobs_code          2012108