Structure of a cyclophane containing a 1,5,2,4,6,8-dithiatetrazocine ring
Ho, D.M.; Pascal, R.A.Jr.; Acta Crystallographica Section C 50 (1994) 108–110; doi:10.1107/S0108270193006560

data_2009385
_publ_section_title
;
 Structure of a cyclophane containing a 1,5,2,4,6,8-dithiatetrazocine
 ring
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              108
_journal_page_last               110
_journal_paper_doi               10.1107/S0108270193006560
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H22 N6 S2'
_chemical_formula_weight         314.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90.
_cell_angle_beta                 115.720(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.4970(10)
_cell_length_b                   20.881(4)
_cell_length_c                   9.541(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    240
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      9
_cell_volume                     1525.1(5)
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1990)'
_diffrn_measurement_device       'Siemens P-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2504
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment
'Riding model used [C-H = 0.96 \%A, U~H~ = 1.2U~C~]'
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1650
_refine_ls_R_factor_obs          0.0576
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F) + 0.0004F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0507
_reflns_number_observed          1650
_reflns_number_total             2389
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            hh1065.cif
_cod_data_source_block           hh1065_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [\s^2^(F) + 0.0004F^2^]^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^(F) +
0.0004F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1524.9(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2009385