8-Pentacyclo[6.3.0.0^2,6^.0^3,10^.0^5,9^]undec-3'-yl-<i>exo</i>-pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane
Watson, W. H.; Kashyap, R. P.; Marchand, A. P.; Deshpande, M. N.; Acta Crystallographica Section C 49 (1993) 1862–1865; doi:10.1107/S0108270193003907

data_2001316
_publ_section_title
8-Pentacyclo[6.3.0.0^2,6^.0^3,10^.0^5,9^]undec-3'-yl-<i>exo</i>-pentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1862
_journal_page_last               1865
_journal_paper_doi               10.1107/S0108270193003907
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C22 H26'
_chemical_formula_sum            'C22 H26'
_chemical_formula_weight         290.45
_chemical_name_systematic
;8-Pentacyclo[6.3.0^2,6^.0^3,10^.0^5,9^]undec-3-yl-exo-pentacyclo-[5.4.0.^2,6^.0
^3,10^.0^5,9^]undecane.
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                61.870(10)
_cell_angle_beta                 85.520(10)
_cell_angle_gamma                87.560(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3570(10)
_cell_length_b                   11.4290(10)
_cell_length_c                   11.7060(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.74
_cell_measurement_theta_min      9.69
_cell_volume                     747.72(16)
_computing_cell_refinement       'R3m\m diffractometer control program'
_computing_data_collection       'R3m\m diffractometer control program'
_computing_data_reduction        'SHELXTL (Sheldrick,1986)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Syntex  P2~1~ R3m/\m diffractometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       -13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2710
_diffrn_reflns_theta_max         50
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  .909
_exptl_absorpt_correction_T_min  .831
_exptl_absorpt_correction_type   \y-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.371
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           bloc-cascade
_refine_ls_number_constraints    0
_refine_ls_number_parameters     303
_refine_ls_number_reflns         2211
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)-0.00139F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0651
_reflns_number_observed          2211
_reflns_number_total             2639
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            hh1068.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)-0.00139F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)-0.00139F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        747.70(10)
_cod_database_code               2001316