A pentacycloundecane dimer
Kruger, Hendrik G.; Rademeyer, Melanie; Ramdhani, Reshika; Acta Crystallographica Section E 62 (2006) o966–o968; doi:10.1107/S160053680600403X

data_2208248
_publ_section_title
;
 A pentacycloundecane dimer
;
_journal_coeditor_code           BH6054
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o966
_journal_page_last               o968
_journal_paper_doi               10.1107/S160053680600403X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H30 O3'
_chemical_formula_moiety         'C28 H30 O3'
_chemical_formula_sum            'C28 H30 O3'
_chemical_formula_weight         414.52
_chemical_name_systematic
;
6,6-(3,6-diprop-2-enylpentacyclo[6.2.1.0^2,7^.0^4,10^.0^5,9^]undecane-
3,6-diyldioxy)pentacyclo[6.2.1.0^2,7^.0^4,10^.0^5,9^]undecan-3-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                86.327(5)
_cell_angle_beta                 83.046(5)
_cell_angle_gamma                80.221(5)
_cell_formula_units_Z            2
_cell_length_a                   6.1843(17)
_cell_length_b                   10.963(3)
_cell_length_c                   15.572(4)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.36
_cell_volume                     1031.7(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
;
MERCURY (Bruno <i>et al.</i>,  2002) and ORTEP-3 for Windows (Farrugia,
1997)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10401
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0843P)^2^+0.1152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3894
_reflns_number_total             4949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh6054.cif
_cod_data_source_block           I
_cod_database_code               2208248
_cod_database_fobs_code          2208248