5,8-Bis(3-hydroxy-3-methylbut-1-yn-1-yl)-2,11-dithia[3.3]paracyclophane
Wu, Di; Huang, Jie; Acta Crystallographica Section E 67 (2011) o3374–; doi:10.1107/S1600536811048446

data_2232695
_publ_section_title
;
 5,8-Bis(3-hydroxy-3-methylbut-1-yn-1-yl)-2,11-dithia[3.3]paracyclophane
;
_journal_coeditor_code           GO2035
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3374
_journal_paper_doi               10.1107/S1600536811048446
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H28 O2 S2'
_chemical_formula_moiety         'C26 H28 O2 S2'
_chemical_formula_sum            'C26 H28 O2 S2'
_chemical_formula_weight         436.60
_chemical_name_common
;
5,8-Bis(3-hydroxy-3-methylbut-1-yn-1-yl)-2,11-dithia[3.3]paracyclophane
;
_chemical_name_systematic
;
2,2'-dimethyl-4,4'-(3,10-dithiatricyclo[10.2.2.2^5,8^]octadeca-
1(14),5,7,12,15,17-hexaen-6,17-diyl)dibut-3-yn-2-ol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.113(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1059(5)
_cell_length_b                   11.8596(4)
_cell_length_c                   24.5073(10)
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.44
_cell_volume                     4725.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14956
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9759
_exptl_absorpt_correction_T_min  0.9427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                2596
_reflns_number_total             4646
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232695
_cod_database_fobs_code          2232695