2,3,10,11-Tetraphenyl-1,4,9,12-tetraoxadispiro[4.2.4.2]tetradeca-6,13-diene
Hibbs, D. E.; Hursthouse, M. B.; Malik, K. M. A.; Ward, R. S.; Pelter, A.; Aalberg, L.; Acta Crystallographica Section C 52 (1996) 379–381; doi:10.1107/S0108270195012327

data_2004545
_publ_section_title
;
 2,3,10,11-Tetraphenyl-1,4,9,12-tetraoxadispiro[4.2.4.2]tetradeca-6,13-diene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              379
_journal_page_last               381
_journal_paper_doi               10.1107/S0108270195012327
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C34 H28 O4'
_chemical_formula_sum            'C34 H28 O4'
_chemical_formula_weight         500.56
_chemical_melting_point          476.1(10)
_chemical_name_common            1,4-benzoquinonebis(1,2-diphenylethyleneketal)
_chemical_name_systematic
;
1,4,9,12-Tetraoxa-2,3,10,11-tetraphenyldispiro[4.2.4.2]tetradeca-6,13-diene
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.691(2)
_cell_length_b                   9.691(2)
_cell_length_c                   24.841(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.43
_cell_volume                     2020.4(8)
_computing_data_reduction        'ABSMAD (Karaulov, 1992)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_measurement_device       'Delft Instruments FAST Area-Detector'
_diffrn_measurement_method
'Measurement method: Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8689
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.156
_refine_ls_abs_structure_details 'Flack (1983) parameter = -2.3(13)'
_refine_ls_abs_structure_Flack   -2.3(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.892
_refine_ls_goodness_of_fit_obs   0.982
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_restrained_S_obs      0.982
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          0.0309
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0195P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0629
_refine_ls_wR_factor_obs         0.0610
_reflns_number_observed          1728
_reflns_number_total             2164
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sz1047.cif
_cod_data_source_block           94src003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '202-204\%C' was changed to
'476.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2020.2(8)
_cod_database_code               2004545