9,10,12,14-Tetrahydro-12,12,14,14-tetraphenyl-9,10[3',4']-furanoanthracene
Fu, T. Y.; Olovsson, G.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section C 52 (1996) 2347–2349; doi:10.1107/S0108270196006245

data_2005361
_publ_contact_author
;
Professor James Trotter
Department of Chemistry
University of British Columbia
Vancouver, B.C., Canada V6T 1Z1
;
_publ_section_title
;
 9,10,12,14-Tetrahydro-12,12,14,14-tetraphenyl-9,10[3',4']-furanoanthracene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2347
_journal_page_last               2349
_journal_paper_doi               10.1107/S0108270196006245
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C42 H30 O '
_chemical_formula_sum            'C42 H30 O'
_chemical_formula_weight         550.70
_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'
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 95.20(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.969(2)
_cell_length_b                   15.883(1)
_cell_length_c                   19.369(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      22.8
_cell_volume                     3054.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SIR92 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6908
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         77.88
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   '\y scans (North,Phillips & Matthews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.00000157
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     389
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2954
_reflns_number_total             6542
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            fg1189.cif
_cod_data_source_block           fura
_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^(Fo)]' 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^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3054.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C42 H30 O '
_cod_database_code               2005361