Tricyclo[3.3.1.0^3,7^]nonane-3,7-diyl bis(4-methylbenzenesulfonate)
Ioannou, Savvas; Moushi, Eleni; Acta Crystallographica Section E 69 (2013) o1464–o1465; doi:10.1107/S1600536813023234

data_2238477
_publ_section_title
;
 Tricyclo[3.3.1.0^3,7^]nonane-3,7-diyl bis(4-methylbenzenesulfonate)
;
_journal_coeditor_code           FB2286
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1464
_journal_page_last               o1465
_journal_paper_doi               10.1107/S1600536813023234
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H26 O6 S2'
_chemical_formula_moiety         'C23 H26 O6 S2'
_chemical_formula_sum            'C23 H26 O6 S2'
_chemical_formula_weight         462.58
_chemical_melting_point_gt       418
_chemical_melting_point_lt       421
_chemical_name_systematic
;
Tricyclo[3.3.1.0^3,7^]nonane-3,7-diyl bis(4-methylbenzenesulfonate)
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.837(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3068(8)
_cell_length_b                   7.5667(2)
_cell_length_c                   12.7114(5)
_cell_measurement_reflns_used    8343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8000
_cell_measurement_theta_min      3.6780
_cell_volume                     2120.07(13)
_computing_cell_refinement
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg, 1999) and
<i>Mercury</i> (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17770
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis RED</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    55
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+2.9805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2210
_reflns_number_total             2420
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fb2286.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238477
_cod_database_fobs_code          2238477