4'-Hydroxy-3'-methoxy-<i>N</i>-methyl-4-stilbazolium Tosylate Hydrate, C~15~H~16~NO~2~^+^.C~7~H~7~O~3~S^{-^}.H~2~O
Zhang, D.-C.; Zhang, T.-Z.; Zhang, Y.-Q.; Fei, Z.-H.; Yu, K.-B.; Acta Crystallographica Section C 53 (1997) 364–365; doi:10.1107/S010827019601414X

data_2005996
_publ_contact_author
;
 Assoc. Prof. De-Chun Zhang
 Department of Chemistry
 Suzhou University
 Suzhou 215006
 People's Republic of China
;
_publ_section_title
;
 4'-Hydroxy-3'-methoxy-<i>N</i>-methyl-4-stilbazolium Tosylate Hydrate,
 C~15~H~16~NO~2~^+^.C~7~H~7~O~3~S^{-^}.H~2~O
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              364
_journal_page_last               365
_journal_paper_doi               10.1107/S010827019601414X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     '(C15 H16 N O2) +,(C7 H7 S O3) -,(H2 O)'
_chemical_formula_iupac          'C15 H16 N O2 +,C7 H7 O3 S -,H2 O'
_chemical_formula_moiety         '(C15 H16 N O2) +,(C7 H7 S O3) -,H2 O'
_chemical_formula_sum            'C22 H25 N O6 S'
_chemical_formula_weight         431.49
_chemical_name_systematic
;
1-Methyl-4-(2-(4-hydroxy-3-methoxy phenyl)vinyl) pyridium 4-tolylsulfonate
 hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'SHELXL (Sheldric, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9520(10)
_cell_length_b                   19.853(2)
_cell_length_c                   10.4960(10)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.00
_cell_volume                     2124.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL93
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans (XSCANS; Siemens, 1994)'
_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  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3962
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2.23
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange-reddish
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_extinction_coef       0.0197(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.902
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         3743
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.902
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1048
_refine_ls_wR_factor_obs         0.0975
_reflns_number_observed          2394
_reflns_number_total             3743
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1173.cif
_cod_data_source_block           y434
_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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0614P)^2^] 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^)+(0.0614P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005996