3,4-Bis(1-adamantyl)-1,2-dithiete: the First Structurally Characterized Dithiete Unsupported by a Ring or Benzenoid Frame
Donahue, James P.; Holm, Richard H.; Acta Crystallographica Section C 54 (1998) 1175–1178; doi:10.1107/S0108270198002935

data_2007527
_publ_section_title
;
 3,4-Bis(1-adamantyl)-1,2-dithiete: the First Structurally
 Characterized Dithiete Unsupported by a Ring or Benzenoid Frame
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1175
_journal_page_last               1178
_journal_paper_doi               10.1107/S0108270198002935
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C22 H30 S2'
_chemical_formula_sum            'C22 H30 S2'
_chemical_formula_weight         358.58
_chemical_melting_point          470
_chemical_name_common            'Adamantyl dithiete'
_chemical_name_systematic
;
 3,4--Bis(1--adamantyl)--1,2--dithiete
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0470(2)
_cell_length_b                   13.36830(10)
_cell_length_c                   21.4670(3)
_cell_measurement_reflns_used    358
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.89
_cell_volume                     3744.19(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART  (Siemens, 1995a)'
_computing_data_reduction        'SAINT  (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1995c)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19927
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type
'empirical from redundant measurements (Blessing, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_coef       0.0062(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.105
_refine_ls_wR_factor_obs         .094
_reflns_number_observed          5164
_reflns_number_total             6592
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            fr1112.cif
_cod_data_source_block           fr1105
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.03P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007527