Henicosane-1,21-dithiol
Naotake Nakamura; Hirotaka Shimizu; Yoshihiro Ogawa; Acta Crystallographica Section E 61 (2005) o450–o452; doi:10.1107/S1600536805002400

data_2205098
_publ_section_title
;
 Henicosane-1,21-dithiol
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o450
_journal_page_last               o452
_journal_paper_doi               10.1107/S1600536805002400
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H44 S2'
_chemical_formula_moiety         'C21 H44 S2'
_chemical_formula_sum            'C21 H44 S2'
_chemical_formula_weight         360.70
_chemical_name_systematic
;
Henicosane-1,21-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                87.619(13)
_cell_angle_beta                 87.920(9)
_cell_angle_gamma                77.733(11)
_cell_formula_units_Z            2
_cell_length_a                   4.7477(5)
_cell_length_b                   5.5680(11)
_cell_length_c                   44.455(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      10.0
_cell_volume                     1146.9(3)
_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 0.9616
_diffrn_measured_fraction_theta_max 0.9616
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.019
_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       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            5611
_diffrn_reflns_theta_full        70.13
_diffrn_reflns_theta_max         70.13
_diffrn_standards_decay_%        12.43
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.067
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             404.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       23.40(10)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4187
_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^ + 3.3\s^2^(Fo) + 0.55]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                1926
_reflns_number_total             4187
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            is6041.cif
_cod_data_source_block           I
_cod_database_code               2205098