The Hydrated Tosylate of Dimeric 2'-Hydroxy-4-<i>N</i>-methylstilbazolium
Zhang, De-Chun; Zhang, Tian-Zhu; Zhang, Yan-Qiu; Fei, Zheng-Hao; Yu, Kai-bei; Acta Crystallographica Section C 53 (1997) 1649–1650; doi:10.1107/S0108270197008469

data_2006653
_publ_contact_author
;
 Assoc. Prof. De-Chun Zhang
 Department of Chemistry
 Suzhou University
 Suzhou 215006
 The People's Republic of China
;
_publ_section_title
;
 The Hydrated Tosylate of Dimeric
 2'-Hydroxy-4-<i>N</i>-methylstilbazolium
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1649
_journal_page_last               1650
_journal_paper_doi               10.1107/S0108270197008469
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C28 H28 N2 O2)  2+ , 2(C7 H7 S O3) - , 2H2 O'
_chemical_formula_structural     'C28 H28 N2 O2  2+,2(C7 H7 S O3 -),2(H2 O)'
_chemical_formula_sum            'C42 H46 N2 O10 S2'
_chemical_formula_weight         802.92
_chemical_name_systematic
; 1-Methyl-4-(2-(2-hydroxy phenyl)vinyl) pyridium 4-tolylsulfonate
 hydrate Dimer: C14 H14 O2 N2^2+^.(C7 H7 S O3^-^)2. 2(H2 O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL (Sheldrick, 1993)'
_cell_angle_alpha                84.690(10)
_cell_angle_beta                 76.630(10)
_cell_angle_gamma                80.35
_cell_formula_units_Z            1
_cell_length_a                   8.7040(10)
_cell_length_b                   9.1160(10)
_cell_length_c                   12.968(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.88
_cell_measurement_theta_min      3.06
_cell_volume                     985.3(2)
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0099
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3723
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.981
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_obs          .0378
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0660P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_obs         .0975
_reflns_number_observed          2531
_reflns_number_total             3475
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1158.cif
_cod_data_source_block           y447
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (2 times).

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

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0660P)^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^)+(0.0660P)^2^]
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               2006653