(1<i>R</i>,1<i>R</i>')-2-<i>exo</i>-Mercapto-2'-thioxo-3-<i>exo</i>,3'-<i>exo</i>-bibornane, 2-Dehydro-2,2'-<i>exo</i>-epidithio-3,3'-bibornane and 2-<i>endo</i>,2'-<i>exo</i>-Epidithio-3,3'-bibornanylidene. Potential Antiviral Agents
Kwiatkowski, W.; Cameron, T. S.; Salama, P.; Poirier, M.; Acta Crystallographica Section C 53 (1997) 387–391; doi:10.1107/S0108270196012085

data_2005988
_publ_section_title
;(1<i>R</i>,1<i>R</i>')-2-<i>exo</i>-Mercapto-2'-thioxo-3-<i>exo</i>,3'-<i>exo</i>-bibornane,
 2-Dehydro-2,2'-<i>exo</i>-epidithio-3,3'-bibornane and
 2-<i>endo</i>,2'-<i>exo</i>-Epidithio-3,3'-bibornanylidene. Potential
 Antiviral Agents
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              387
_journal_page_last               391
_journal_paper_doi               10.1107/S0108270196012085
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C20 H32 S2'
_chemical_formula_weight         336.58
_chemical_name_systematic
;
2-(exo-mercapto)-2'-thioxo-(1R, 1R')-3-(exo),3'-(exo)-bibornanyl
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.092(4)
_cell_length_b                   20.540(2)
_cell_length_c                   7.772(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      18.8
_cell_volume                     1930.3(8)
_computing_cell_refinement       'AFC5R Software'
_computing_data_collection       'AFC5R Software (Rigaku Corporation, 1990)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    SHELXL93
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Rigaku AFC5R diffractometer with 12kW rotating anode generator'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3330
_diffrn_reflns_theta_max         59.89
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .154
_refine_diff_density_min         -.180
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.035
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_obs          0.0314
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0840
_refine_ls_wR_factor_obs         0.0816
_reflns_number_observed          2663
_reflns_number_total             2858
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1199.cif
_cod_data_source_block           1
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.6175P] 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^)+(0.0428P)^2^+0.6175P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005988