2-Amino-4-(4-chloro-3-methylphenyl)-5-propyl-1,3-thiazolium iodide
Maksymilian Chruszcz; Yali Kong; Zbigniew Dauter; Milton Brown; Wladek Minor; Acta Crystallographica Section E 63 (2007) o1598–o1600; doi:10.1107/S1600536807009427

data_2213030
_publ_section_title
;
 2-Amino-4-(4-chloro-3-methylphenyl)-5-propyl-1,3-thiazolium iodide
;
_journal_coeditor_code           SQ3066
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1598
_journal_page_last               o1600
_journal_paper_doi               10.1107/S1600536807009427
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H16 Cl N2 S +, I -'
_chemical_formula_moiety         'C13 H16 Cl N2 S +, I -'
_chemical_formula_sum            'C13 H16 Cl I N2 S'
_chemical_formula_weight         394.69
_chemical_name_systematic
;
2-Amino-4-(4-chloro-3-methylphenyl)-5-propyl-1,3-thiazolium iodide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7610(10)
_cell_length_b                   9.6590(10)
_cell_length_c                   20.1450(10)
_cell_measurement_reflns_used    107797
_cell_measurement_temperature    103
_cell_measurement_theta_max      52.3
_cell_measurement_theta_min      2.3
_cell_volume                     1510.1(3)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics
;
HKL-3000SM,
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 (Farrugia, 1997) and
MERCURY (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and
HKL-3000SM
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1990) and
HKL-3000SM (Minor <i>et al.</i>,  2006)
;
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            107797
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        52.28
_diffrn_reflns_theta_max         52.3
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.980
_refine_ls_abs_structure_details 'Flack (1983), 7019 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.001(6)
_refine_ls_extinction_coef       0.0111(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   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         16517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0268
_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^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                14434
_reflns_number_observed          16560
_reflns_number_total             16521
_reflns_observed_criterion       >-3sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3066.cif
_cod_data_source_block           I
_cod_database_code               2213030