2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylquinolinium iodide dihydrate
Fun, Hoong-Kun; Chanawanno, Kullapa; Kobkeatthawin, Thawanrat; Chantrapromma, Suchada; Acta Crystallographica Section E 66 (2010) o938–o939; doi:10.1107/S1600536810010548

data_2225469
_publ_section_title
;
 2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylquinolinium iodide
 dihydrate
;
_journal_coeditor_code           CI5058
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o938
_journal_page_last               o939
_journal_paper_doi               10.1107/S1600536810010548
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H20 N O +,  I -, 2H2 O'
_chemical_formula_moiety         'C20 H20 N O +,  I -, 2(H2 O)'
_chemical_formula_sum            'C20 H24 I N O3'
_chemical_formula_weight         453.30
_chemical_melting_point_gt       492
_chemical_melting_point_lt       494
_chemical_name_systematic
;
2-[(<i>E</i>)-2-(4-Ethoxyphenyl)ethenyl]-1-methylquinolinium iodide dihydrate
;
_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                85.789(2)
_cell_angle_beta                 70.516(2)
_cell_angle_gamma                71.272(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2450(9)
_cell_length_b                   10.6676(12)
_cell_length_c                   12.2492(14)
_cell_measurement_reflns_used    3910
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.76
_cell_volume                     961.21(19)
_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
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX DUO 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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11172
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.4932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.428
_refine_diff_density_min         -0.848
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+8.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2113
_reflns_number_gt                3551
_reflns_number_total             3910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5058.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_database_code               2225469
_cod_database_fobs_code          2225469