An Eight-Membered N,N,S,S-Heterocyclic Compound: 4,7-Bis(4-chlorophenyl)-3,8-dihydro-1,2,5,6-dithiadiazocine
Beate M. Rymarczyk; Hans Preut; Richard P. Kreher; Acta Crystallographica Section C 53 (1997) 931–933; doi:10.1107/S0108270197002588

data_2006326
_publ_contact_author
;       Dr. Hans Preut
    Fachbereich Chemie
    Universit\"at Dortmund
    Otto-Hahn-Str. 6
    44221 Dortmund
    Germany
;
_publ_section_title
;
 An Eight-Membered N,N,S,S-Heterocyclic Compound:
 4,7-Bis(4-chlorophenyl)-3,8-dihydro-1,2,5,6-dithiadiazocine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              931
_journal_page_last               933
_journal_paper_doi               10.1107/S0108270197002588
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C16 H12 Cl2 N2 S2'
_chemical_formula_weight         367.30
_chemical_name_systematic
;
 4,7-Bis[4'-chlorophenyl]-3,8-dihydro-1,2,5,6-dithiadiazocine
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 115.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.826(2)
_cell_length_b                   17.899(4)
_cell_length_c                   10.307(2)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      7.3
_cell_volume                     1635.3(7)
_computing_cell_refinement       'R3m/V software'
_computing_data_collection       'R3m/V software'
_computing_data_reduction        'R3m/V software'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL93, PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291.0(10)
_diffrn_measurement_device       'Siemens R3m/V'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3630
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        '< 6'
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.988
_refine_ls_goodness_of_fit_obs   1.166
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_obs          .0629
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1116P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1770
_refine_ls_wR_factor_obs         .1637
_reflns_number_observed          1840
_reflns_number_total             2867
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1282.cif
_cod_data_source_block           nic494
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1116P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1116P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1635.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006326