2,4,6-Trimethylanilinium iodide
Lemmerer, Andreas; Billing, David G.; Acta Crystallographica Section E 63 (2007) o929–o931; doi:10.1107/S160053680700253X

data_2212150
_publ_section_title
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 2,4,6-Trimethylanilinium iodide
;
_journal_coeditor_code           FB2038
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o929
_journal_page_last               o931
_journal_paper_doi               10.1107/S160053680700253X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H14 N +, I -'
_chemical_formula_moiety         'C9 H14 N +, I -'
_chemical_formula_sum            'C9 H14 I N'
_chemical_formula_weight         263.11
_chemical_name_systematic
;
2,4,6-trimethylanilinium iodide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.814(2)
_cell_length_b                   6.8175(8)
_cell_length_c                   8.7449(11)
_cell_measurement_reflns_used    842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.202
_cell_measurement_theta_min      2.595
_cell_volume                     1062.0(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999\\)'
_computing_data_collection       'SMART (Bruker, 1998\\)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997\\) and DIAMOND (Brandenburg,
1999\\)
;
_computing_publication_material
;
WinGX (Farrugia, 1999\\) and PLATON (Spek,
2003\\)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997\\)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997\\)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7017
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.961
_exptl_absorpt_correction_T_max  0.7077
_exptl_absorpt_correction_T_min  0.3334
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 1999\\)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.668
_refine_ls_extinction_coef       0.0045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                1243
_reflns_number_total             1426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fb2038.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 
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_cod_database_code               2212150
_cod_database_fobs_code          2212150