Dodecane-1,12-dithiol
Naotake Nakamura; Kenjiro Uno; Yoshihiro Ogawa; Acta Crystallographica Section E 57 (2001) o508–o510; doi:10.1107/S160053680100719X

data_2200295
_publ_section_title
;
 Dodecane-1,12-dithiol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o508
_journal_page_last               o510
_journal_paper_doi               10.1107/S160053680100719X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C12 H26 S2'
_chemical_formula_moiety         'C12 H26 S2'
_chemical_formula_sum            'C12 H26 S2'
_chemical_formula_weight         234.46
_chemical_melting_point          304.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.650(10)
_cell_angle_beta                 86.68(2)
_cell_angle_gamma                83.510(10)
_cell_formula_units_Z            1
_cell_length_a                   4.2210(10)
_cell_length_b                   5.4300(10)
_cell_length_c                   15.615(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      9.7
_cell_volume                     354.14(12)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    ' MULTAN88 (Debaerdemaeker et al., 1988)'
_diffrn_measured_fraction_theta_full .967
_diffrn_measured_fraction_theta_max .967
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1972
_diffrn_reflns_theta_full        70.6
_diffrn_reflns_theta_max         70.6
_diffrn_standards_decay_%        9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  .589
_exptl_absorpt_correction_T_min  .406
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             130
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .17
_refine_diff_density_max         .14
_refine_diff_density_min         -.18
_refine_ls_extinction_coef       .31(9)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.671
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1287
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.07[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .138
_reflns_number_gt                1173
_reflns_number_total             1287
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ci6027.cif
_cod_data_source_block           I
_cod_original_cell_volume        354.10(10)
_cod_database_code               2200295