Stereochemistry of rings. XVIII. 8-<i>tert</i>-Butyl-1,4-dithiaspiro[4.5]decane
Gabriele Bocelli; Andrea Cantoni; Pietro Cozzini; Acta Crystallographica Section C 50 (1994) 2098–2100; doi:10.1107/S0108270194005950

data_2010334
_publ_section_title
;
 Stereochemistry of rings. XVIII.
 8-<i>tert</i>-Butyl-1,4-dithiaspiro[4.5]decane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2098
_journal_page_last               2100
_journal_paper_doi               10.1107/S0108270194005950
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H22 S2'
_chemical_formula_weight         230.43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4.00
_cell_length_a                   10.041(2)
_cell_length_b                   17.962(2)
_cell_length_c                   7.259(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      35.8
_cell_measurement_theta_min      10.8
_cell_volume                     1309.2(6)
_computing_cell_refinement       'Belletti et al. (1993)'
_computing_data_collection       'Belletti, Cantoni & Pasquinelli (1993)'
_computing_data_reduction        'Belletti et al. (1993)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SIR92 (Altomare et al., 1986)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens AED diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1479
_diffrn_reflns_reduction_process
;
DIFAU (Belletti et al, 1993)
;
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        11
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       prism
_exptl_crystal_F_000             504.0
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.42
_refine_ls_goodness_of_fit_obs   0.731
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1479
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.654
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1.881/(\s^2^F + 0.039996F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.068
_reflns_number_observed          797
_reflns_number_total             1358
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1102.cif
_cod_data_source_block           Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

'_diffrn_ambient_temperature' value 'room' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

'_diffrn_ambient_temperature' value 'room' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1.881/(\s^2^F +
0.039996F^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.881/(\s^2^F + 0.039996F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2010334