6,6,9,9-Tetramethyl-1,2,5,6,9,9a-hexahydroimidazo[2,1-<i>d</i>][1,2,5]dithiazepin-1-ium triiodide
Hambley, Trevor W.; Jackson, Timothy W.; Kojima, Masaharu; Knott, Robert. B.; Lambrecht, Richard M.; Turner, Peter; Acta Crystallographica Section E 57 (2001) o315–o317; doi:10.1107/S160053680100407X

data_2200134
_publ_section_title
;6,6,9,9-Tetramethyl-1,2,5,6,9,9a-hexahydroimidazo[2,1-<i>d</i>][1,2,5]dithiazepin-1-ium
 triiodide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o315
_journal_page_last               o317
_journal_paper_doi               10.1107/S160053680100407X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H20 N2 S2 1+, I3 1-'
_chemical_formula_moiety         'C10 H20 N2 S2 1+, I3 1-'
_chemical_formula_sum            'C10 H20 I3 N2 S2'
_chemical_formula_weight         613.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3334(9)
_cell_length_b                   8.080(2)
_cell_length_c                   27.274(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.12
_cell_measurement_theta_min      8.11
_cell_volume                     1832.9(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1995)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976; Hall et al., 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .02395
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            4236
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.331
_exptl_absorpt_correction_T_max  .768
_exptl_absorpt_correction_T_min  .330
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140.00
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .05
_refine_diff_density_max         .82
_refine_diff_density_min         -.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.600
_refine_ls_goodness_of_fit_ref   1.857
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0921
_refine_ls_R_factor_gt           .0407
_refine_ls_shift/su_max          .0005
_refine_ls_shift/su_mean         .0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .0377
_refine_ls_wR_factor_ref         .0332
_reflns_number_gt                1918
_reflns_number_total             3218
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6051.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1832.9(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200134
_cod_database_fobs_code          2200134