Nonadecane-1,19-dithiol
Naotake Nakamura; Hirotaka Shimizu; Yoshihiro Ogawa; Acta Crystallographica Section E 60 (2004) o1684–o1686; doi:10.1107/S1600536804021312

data_2204377
_publ_section_title
;
 Nonadecane-1,19-dithiol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1684
_journal_page_last               o1686
_journal_paper_doi               10.1107/S1600536804021312
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C19 H40 S2'
_chemical_formula_moiety         'C19 H40 S2'
_chemical_formula_sum            'C19 H40 S2'
_chemical_formula_weight         332.65
_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                92.452(12)
_cell_angle_beta                 92.094(9)
_cell_angle_gamma                102.365(13)
_cell_formula_units_Z            2
_cell_length_a                   4.7557(6)
_cell_length_b                   5.5781(13)
_cell_length_c                   40.930(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      9.4
_cell_volume                     1058.5(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 Corporation, 2001)
;
_computing_molecular_graphics
;
    ORTEP-3 for Windows (Farrugia, 1997)
;
_computing_publication_material
;
    CrystalStructure
;
_computing_structure_refinement
;
    CRYSTALS (Watkin et al., 1996)
;
_computing_structure_solution
;
    SIR92 (Altomare et al., 1994)
;
_diffrn_measured_fraction_theta_full 0.9539
_diffrn_measured_fraction_theta_max 0.9539
_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  0.024
_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       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            5132
_diffrn_reflns_theta_full        70.11
_diffrn_reflns_theta_max         70.11
_diffrn_standards_decay_%        21.53
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.7476
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372.00
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3822
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = (4Fo^2^)/[0.0001Fo^2^ + 7.6\s^2^(Fo) + 0.19]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                1834
_reflns_number_total             3825
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            rn6022.cif
_cod_data_source_block           I
_cod_database_code               2204377