4,5,9,10-Tetrahydro-4,9-methanodithieno[3,2-<i>b</i>:3',2'-<i>f</i>][1,5]diazocine
Tomoshige Kobayashi; Takashi Moriwaki; Motoo Shiro; Acta Crystallographica Section E 59 (2003) o745–o746; doi:10.1107/S1600536803008961

data_2202133
_publ_section_title
4,5,9,10-Tetrahydro-4,9-methanodithieno[3,2-<i>b</i>:3',2'-<i>f</i>][1,5]diazocine
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o745
_journal_page_last               o746
_journal_paper_doi               10.1107/S1600536803008961
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C11 H10 N2 S2'
_chemical_formula_moiety         'C11 H10 N2 S2'
_chemical_formula_sum            'C11 H10 N2 S2'
_chemical_formula_weight         234.33
_chemical_melting_point          444
_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                 112.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.700(2)
_cell_length_b                   19.601(5)
_cell_length_c                   7.332(2)
_cell_measurement_reflns_used    10963
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     1021.8(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12265
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2969
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.057P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2255
_reflns_number_total             2979
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6238.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2202133
_cod_database_fobs_code          2202133