1-Methyl-4-[(1<i>E</i>,3<i>E</i>)-4-phenylbuta-1,3-dienyl]pyridinium iodide monohydrate
Fun, Hoong-Kun; Chanawanno, Kullapa; Surasit, Chanasuk; Chantrapromma, Suchada; Acta Crystallographica Section E 66 (2010) o651–o652; doi:10.1107/S1600536810006045

data_2225380
_publ_section_title
;
 1-Methyl-4-[(1<i>E</i>,3<i>E</i>)-4-phenylbuta-1,3-dienyl]pyridinium
 iodide monohydrate
;
_journal_coeditor_code           SJ2731
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o651
_journal_page_last               o652
_journal_paper_doi               10.1107/S1600536810006045
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H16 N +, I-, H2 O'
_chemical_formula_moiety         'C16 H16 N +, I-, H2 O'
_chemical_formula_sum            'C16 H18 I N O'
_chemical_formula_weight         367.21
_chemical_melting_point_gt       496
_chemical_melting_point_lt       498
_chemical_name_common
;
4-[((1<i>E</i>,3<i>E</i>)-4-phenylbuta-1,3-dienyl)]-1-methylpyridinium iodide
monohydrate
;
_chemical_name_systematic
;
1-Methyl-4-[(1<i>E</i>,3<i>E</i>)-4-phenylbuta-1,3-dienyl]pyridinium iodide
monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   32.5600(6)
_cell_length_b                   12.6414(2)
_cell_length_c                   16.5602(3)
_cell_measurement_reflns_used    9279
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      1.74
_cell_volume                     6355.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36570
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_correction_T_min  0.4074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.400
_refine_diff_density_min         -1.866
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+36.1246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                6818
_reflns_number_total             9279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj2731.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 
;
_cod_original_cell_volume        6355.81(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2225380
_cod_database_fobs_code          2225380