2-[(<i>E</i>)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolinium iodide hemiiodine
Suchada Chantrapromma; Patcharanan Choto; Pumsak Ruanwas; Mohd Mustaqim Rosli; Hoong-Kun Fun; Acta Crystallographica Section E 63 (2007) o1733–o1735; doi:10.1107/S1600536807010859

data_2212954
_publ_section_title
;
 2-[(<i>E</i>)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolinium iodide
 hemiiodine
;
_journal_coeditor_code           LH2324
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1733
_journal_page_last               o1735
_journal_paper_doi               10.1107/S1600536807010859
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C19 H18 N O +, 2I -, I2'
_chemical_formula_moiety         '2(C19 H18 N O +), 2(I -), I2'
_chemical_formula_sum            'C38 H36 I4 N2 O2'
_chemical_formula_weight         1060.28
_chemical_melting_point          688.5(5)
_chemical_name_systematic
;
2-[(E)-2-(4-Methoxyphenyl)ethenyl]-1-methylquinolinium iodide hemiiodine
;
_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                90.1510(10)
_cell_angle_beta                 108.4860(10)
_cell_angle_gamma                110.7600(10)
_cell_formula_units_Z            1
_cell_length_a                   8.9003(2)
_cell_length_b                   10.3287(2)
_cell_length_c                   11.2288(3)
_cell_measurement_reflns_used    4379
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.13
_cell_volume                     907.69(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker SMART APEX2 CCD area-detector
;
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14250
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  0.8457
_exptl_absorpt_correction_T_min  0.2304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.5526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0548
_reflns_number_gt                3866
_reflns_number_total             4379
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2324.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 

The following automatic conversions were performed:

'_chemical_melting_point' value '688-689' was changed to '688.5(5)' -
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 '688-689' was changed to '688.5(5)' -
the average value was taken and precision was
estimated.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

2019-10-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C19 H18 N O +, I -, 0.5(I2)'
_cod_original_formula_iupac      'C19 H18 N O +, I -, 0.5I2'
_cod_original_formula_sum        'C19 H18 I2 N O'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     530.14
_cod_database_code               2212954
_cod_database_fobs_code          2212954