Icosane-1,20-dithiol
Naotake Nakamura; Kenjiro Uno; Yoshihiro Ogawa; Acta Crystallographica Section E 57 (2001) o505–o507; doi:10.1107/S1600536801007188

data_2200294
_publ_section_title
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 Icosane-1,20-dithiol
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o505
_journal_page_last               o507
_journal_paper_doi               10.1107/S1600536801007188
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H42 S2'
_chemical_formula_moiety         'C20 H42 S2'
_chemical_formula_sum            'C20 H42 S2'
_chemical_formula_weight         346.67
_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                87.430(10)
_cell_angle_beta                 86.560(10)
_cell_angle_gamma                83.370(10)
_cell_formula_units_Z            1
_cell_length_a                   4.2261(6)
_cell_length_b                   5.4283(6)
_cell_length_c                   23.819(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      9.8
_cell_volume                     541.39(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    'SAPI91 (Fan, 1991)'
_diffrn_measured_fraction_theta_full .9675
_diffrn_measured_fraction_theta_max .9675
_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  .045
_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       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3008
_diffrn_reflns_theta_full        70.50
_diffrn_reflns_theta_max         70.50
_diffrn_standards_decay_%        11.83
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .767
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .7
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .01
_refine_diff_density_max         .15
_refine_diff_density_min         -.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.769
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1966
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .159
_reflns_number_gt                1453
_reflns_number_total             1967
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ci6026.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_cell_volume        541.40(10)
_cod_database_code               2200294