<i>endo</i>-3,3-Diphenyltricyclo[3.2.1.0^2,4^]oct-6-ene
Peeran, M.; Wilt, J. W.; Zaluzec, E. J.; Pavkovic, S. F.; Acta Crystallographica Section C 51 (1995) 952–954; doi:10.1107/S0108270195000771

data_2003412
_publ_contact_author
;
     Dr. Stephen F. Pavkovic
     Department of Chemistry
     Loyola University of Chicago
     6525 N. Sheridan Road
     Chicago, IL  60626-5385, USA
;
_publ_section_title
;
 <i>endo</i>-3,3-Diphenyltricyclo[3.2.1.0^2,4^]oct-6-ene
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              952
_journal_page_last               954
_journal_paper_doi               10.1107/S0108270195000771
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H18'
_chemical_formula_sum            'C20 H18'
_chemical_formula_weight         258.36
_chemical_name_systematic
;
endo-3,3-Diphenyltricyclo[3.2.1.0^2,4^]oct-6-ene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                79.535(2)
_cell_angle_beta                 107.879(2)
_cell_angle_gamma                93.968(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0681(5)
_cell_length_b                   6.1093(2)
_cell_length_c                   9.7006(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    292
_cell_measurement_theta_max      37
_cell_measurement_theta_min      30
_cell_volume                     724.73(4)
_computing_molecular_graphics    'ORTEP II (Johnson, 1976)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'modified Picker FACS-I'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2553
_diffrn_reflns_reduction_process 'corrections were applied for linear decay'
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         -30
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 150
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.47
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   'empirical from \p scans with \c set at 90'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.8245
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1743
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0187F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          1743
_reflns_number_total             2146
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1249.cif
_cod_data_source_block           mp
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0187F^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) + 0.0187F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        724.70(10)
_cod_database_code               2003412