Tricyclo[22.2.2.2^11,14^]triaconta-11,13,24,26,27,29-hexaene-6,19-dione
Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.; Acta Crystallographica Section C 51 (1995) 2687–2688; doi:10.1107/S0108270195008663

data_2004248
_publ_section_title
;
 Tricyclo[22.2.2.2^11,14^]triaconta-11,13,24,26,27,29-hexaene-6,19-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2687
_journal_page_last               2688
_journal_paper_doi               10.1107/S0108270195008663
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H40 O2'
_chemical_formula_sum            'C30 H40 O2'
_chemical_formula_weight         432.64
_chemical_name_systematic
;
Tricyclo[22.2.2.2^11,14^]triaconta-11,13,24,26,27,29-hexaene-6,19-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.931(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9200(7)
_cell_length_b                   11.2088(8)
_cell_length_c                   11.7547(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      44.1
_cell_measurement_theta_min      34.1
_cell_volume                     1297.47(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1992)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      294
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2945
_diffrn_reflns_theta_max         77.5
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.48
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical, \y-scans (teXsan)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       '8.4(3) x 10^-6^'
_refine_ls_extinction_method     'Zachariasen type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   2.339
_refine_ls_hydrogen_treatment    'riding, C-H 0.98\%A'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_obs          0.0384
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0397
_refine_ls_wR_factor_obs         0.0366
_reflns_number_observed          1552
_reflns_number_total             2640
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            fg1093.cif
_cod_data_source_block           fg1093
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1297.50(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004248