1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium iodide
Mueangkeaw, Charoensak; Chantrapromma, Suchada; Ruanwas, Pumsak; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) o3098–o3099; doi:10.1107/S1600536810043254

data_2228415
_publ_section_title
;
 1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium iodide
;
_journal_coeditor_code           IS2612
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3098
_journal_page_last               o3099
_journal_paper_doi               10.1107/S1600536810043254
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H20 N O3 +, I -'
_chemical_formula_moiety         'C17 H20 N O3 +, I -'
_chemical_formula_sum            'C17 H20 I N O3'
_chemical_formula_weight         413.24
_chemical_melting_point_gt       544
_chemical_melting_point_lt       545
_chemical_name_systematic
;
1-Methyl-2-[(<i>E</i>)-2,4,5-trimethoxystyryl]pyridinium iodide
;
_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                113.3820(10)
_cell_angle_beta                 109.2430(10)
_cell_angle_gamma                96.8310(10)
_cell_formula_units_Z            2
_cell_length_a                   8.91090(10)
_cell_length_b                   10.35510(10)
_cell_length_c                   10.8201(2)
_cell_measurement_reflns_used    4827
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.24
_cell_volume                     828.51(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29408
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.944
_exptl_absorpt_correction_T_max  0.7198
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.853
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.7349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                4686
_reflns_number_total             4827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2612.cif
_cod_data_source_block           I
_cod_database_code               2228415
_cod_database_fobs_code          2228415