(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-ethylpyridinium iodide monohydrate
Chantrapromma, Suchada; Boonnak, Nawong; Kaewmanee, Narissara; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 69 (2013) o458–o459; doi:10.1107/S160053681300528X

data_2237510
_publ_section_title
;
 (<i>E</i>)-2-[4-(Diethylamino)styryl]-1-ethylpyridinium iodide
 monohydrate
;
_journal_coeditor_code           IS5238
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o458
_journal_page_last               o459
_journal_paper_doi               10.1107/S160053681300528X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H25 N2 +, I -, H2 O'
_chemical_formula_moiety         'C19 H25 N2 +, I -, H2 O'
_chemical_formula_sum            'C19 H27 I N2 O'
_chemical_formula_weight         426.33
_chemical_melting_point_gt       466
_chemical_melting_point_lt       468
_chemical_name_systematic
;
(<i>E</i>)-2-[4-(Diethylamino)styryl]-1-ethylpyridinium iodide monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.2200(10)
_cell_angle_beta                 105.4300(10)
_cell_angle_gamma                105.0600(10)
_cell_formula_units_Z            2
_cell_length_a                   7.99690(10)
_cell_length_b                   9.13360(10)
_cell_length_c                   14.7740(2)
_cell_measurement_reflns_used    8664
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.20
_cell_measurement_theta_min      1.46
_cell_volume                     986.05(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       '\w scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32289
_diffrn_reflns_theta_full        35.20
_diffrn_reflns_theta_max         35.20
_diffrn_reflns_theta_min         1.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.989
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         8664
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+0.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                7821
_reflns_number_total             8664
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5238.cif
_cod_data_source_block           I
_cod_database_code               2237510
_cod_database_fobs_code          2237510