Dispiro[adamantane-2,2'-1',3',6',9',11',14'-hexathiacyclohexadecane-10',2''-adamantane]
Višnjevac, Aleksandar; Kojić-Prodić, Biserka; Vinković, Marijana; Mlinarić-Majerski, Kata; Acta Crystallographica Section C 59 (2003) o314–o316; doi:10.1107/S0108270103008369

data_2013380
_publ_section_title
Dispiro[adamantane-2,2'-1',3',6',9',11',14'-hexathiacyclohexadecane-10',2''-adamantane]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o314
_journal_page_last               o316
_journal_paper_doi               10.1107/S0108270103008369
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C28 H44 S6'
_chemical_formula_moiety         'C28 H44 S6'
_chemical_formula_sum            'C28 H44 S6'
_chemical_formula_weight         572.99
_chemical_name_systematic
;
 2,10-Bis-spiro(2-adamantiliden)-1,3,6,9,11,14-hexathiacyclohexadecane
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.154(4)
_cell_length_b                   10.499(3)
_cell_length_c                   36.743(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.23
_cell_measurement_theta_min      5.57
_cell_volume                     5846(3)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5907
_diffrn_reflns_theta_full        26.28
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9154
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                1913
_reflns_number_total             5907
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1053.cif
_cod_data_source_block           I
_cod_database_code               2013380
_cod_database_fobs_code          2013380