2'-Hydroxy-4-<i>N</i>-methylstilbazonium Iodide Methanol Solvate, C~14~H~14~NO^+^.I^{-^}.CH~3~OH
Zhang, De-Chun; Zhang, Tian-Zhu; Zhang, Yan-Qiu; Fei, Zheng-Hao; Yu, Kai-Bei; Acta Crystallographica Section C 53 (1997) 1895–1897; doi:10.1107/S0108270197010342

data_2006819
_publ_section_title
;
 2'-Hydroxy-4-<i>N</i>-methylstilbazonium Iodide Methanol Solvate,
 C~14~H~14~NO^+^.I^{-^}.CH~3~OH
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1895
_journal_page_last               1897
_journal_paper_doi               10.1107/S0108270197010342
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C14 H14 N1 O1 1+, I1 1-, C1 H4 O1'
_chemical_formula_moiety         C~14~H~14~NO^+^.I^-^.CH~3~OH
_chemical_formula_structural     HOC6H4CHCHC5H4NCH3ICH3OH
_chemical_formula_sum            'C15 H18 I N O2'
_chemical_formula_weight         371.20
_chemical_melting_point          280.4(11)
_chemical_name_common
;
 2'-hydroxy-4-N-methylstilbazonium iodide methanol solvate
;
_chemical_name_systematic
;
 1-methyl-4-(2-(2-hydroxyphenyl)vinyl)pyridium iodide methanol solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9960(10)
_cell_length_b                   20.776(2)
_cell_length_c                   9.7610(10)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.42
_cell_measurement_theta_min      3.17
_cell_volume                     1590.0(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(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  0.014
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3602
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        12.70
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type
'semi-empirical from \y scans (Sheldrick, 1993)'
_exptl_crystal_colour            brown-yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated plate'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.0039(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_restrained_S_obs      1.128
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          .027
_refine_ls_shift/esd_max         0.077
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0346P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.065
_refine_ls_wR_factor_obs         .061
_reflns_number_observed          2222
_reflns_number_total             3112
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1059.cif
_cod_data_source_block           y476
_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:

'_chemical_melting_point' value '279.4-281.5' was changed to
'280.4(11)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '279.4-281.5' was changed to
'280.4(11)' - the average value was taken and precision was
estimated.

'_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0346P)^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^)+(0.0346P)^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               2006819