Tricosane-1,23-dithiol
Naotake Nakamura; Hirotaka Shimizu; Yoshihiro Ogawa; Acta Crystallographica Section E 61 (2005) o1046–o1048; doi:10.1107/S1600536805008032

data_2205523
_publ_section_title
;
 Tricosane-1,23-dithiol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1046
_journal_page_last               o1048
_journal_paper_doi               10.1107/S1600536805008032
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H48 S2'
_chemical_formula_moiety         'C23 H48 S2'
_chemical_formula_sum            'C23 H48 S2'
_chemical_formula_weight         388.75
_chemical_name_systematic
;
Tricosane-1,23-dithiol
;
_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                90.205(9)
_cell_angle_beta                 90.523(7)
_cell_angle_gamma                102.288(10)
_cell_formula_units_Z            2
_cell_length_a                   4.7477(5)
_cell_length_b                   5.5644(8)
_cell_length_c                   47.983(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      9.8
_cell_volume                     1238.5(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'CrystalStructure (Molecular Structure Corporation & Rigaku, 2001)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin <i>et al.</i>, 1996)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_measured_fraction_theta_full 0.9621
_diffrn_measured_fraction_theta_max 0.9621
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            6047
_diffrn_reflns_theta_full        70.12
_diffrn_reflns_theta_max         70.12
_diffrn_standards_decay_%        18.09
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.7104
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             436.00
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       13.40(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4513
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = (4Fo^2^)/[0.0001Fo^2^ + 2.7\s^2^(Fo) + 0.27]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                1976
_reflns_number_total             4513
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is6060.cif
_cod_data_source_block           I
_cod_database_code               2205523