Dispiro[cyclopropane-1,5'-<i>endo</i>-tricyclo[5.2.1.0^2,6^]deca-3,8-diene-10',1''-cyclopropane]
Grubba, Rafał; Ponikiewski, Łukasz; Pikies, Jerzy; Acta Crystallographica Section E 66 (2010) o1648–; doi:10.1107/S1600536810021951

data_2226448
_publ_section_title
;
 Dispiro[cyclopropane-1,5'-<i>endo</i>-tricyclo[5.2.1.0^2,6^]deca-3,8-diene-10',1''-cyclopropane]
;
_journal_coeditor_code           GK2280
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1648
_journal_paper_doi               10.1107/S1600536810021951
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H16'
_chemical_formula_moiety         'C14 H16'
_chemical_formula_sum            'C14 H16'
_chemical_formula_weight         184.27
_chemical_name_systematic
;
Dispiro[cyclopropane-1,5'-<i>endo</i>-tricyclo[5.2.1.0^2,6^]deca-3,8-diene-
10',1''-cyclopropane]
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                68.488(9)
_cell_angle_beta                 81.625(7)
_cell_angle_gamma                73.351(8)
_cell_formula_units_Z            2
_cell_length_a                   6.4079(5)
_cell_length_b                   8.6355(8)
_cell_length_c                   10.7216(10)
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4867
_cell_measurement_theta_min      2.6128
_cell_volume                     528.27(9)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2009)
;
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3444
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                1348
_reflns_number_total             2269
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2280.cif
_cod_data_source_block           I
_cod_original_cell_volume        528.27(8)
_cod_database_code               2226448
_cod_database_fobs_code          2226448