3,7-Di-<i>tert</i>-butyl-1,5,2,4,6,8-dithiatetrazocine
Parvez, M.; Boeré, R. T.; Derrick, S.; Moock, K. H.; Acta Crystallographica Section C 51 (1995) 2116–2118; doi:10.1107/S010827019500521X

data_2003999
_publ_section_title
;
 3,7-Di-<i>tert</i>-butyl-1,5,2,4,6,8-dithiatetrazocine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2116
_journal_page_last               2118
_journal_paper_doi               10.1107/S010827019500521X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Synthesised by Gleiter et al, 1984'
_chemical_formula_moiety         'C10 H18 N4 S2'
_chemical_formula_sum            'C10 H18 N4 S2'
_chemical_formula_weight         258.40
_chemical_name_common
3,7-bis(tert-Butyl)-1,5,2,4,6,8-dithiatetrazocine
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   19.244(7)
_cell_length_b                   19.244(7)
_cell_length_c                   9.651(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     3095.2(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'PATTY in DIRDIF (Beurskens et al., 1992)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0176
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -019
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1360
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        1.55
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .369
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .853
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .35
_refine_diff_density_max         .283
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .952
_refine_ls_goodness_of_fit_obs   .984
_refine_ls_hydrogen_treatment    'H atoms refined as riding (C---H 0.96\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1220
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.953
_refine_ls_restrained_S_obs      0.985
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_obs          .0384
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.1000P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .1339
_refine_ls_wR_factor_obs         .1141
_reflns_number_observed          856
_reflns_number_total             1220
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1068.cif
_cod_data_source_block           fg1068
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2003999