#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006930.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006930
loop_
_publ_author_name
'Fu, T. Y.'
'Gamlin, J. N.'
'Olovsson, G.'
'Scheffer, J. R.'
'Trotter, J.'
'Young, D. T.'
_publ_section_title
;
 Photochemistry of Triptycene-1,4-quinone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              116
_journal_page_last               119
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H12 O2'
_chemical_formula_sum            'C20 H12 O2'
_chemical_formula_weight         284.31
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.979(2)
_cell_length_b                   12.608(7)
_cell_length_c                   8.024(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    294
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      10.2
_cell_volume                     1414.2(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 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           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.27
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2657
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.52
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment
'H atoms in calculated positions, C-H = 0.95\%A, U = 1.2U(C)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2657
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/esd_max         0.032
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F~o~^2^) + 0.0004(F~o~^2^)^2^]'
_refine_ls_wR_factor_ref         0.177
_reflns_number_gt                506
_reflns_number_total             2657
_reflns_threshold_expression     I>3\s(I)
_[local]_cod_data_source_file    fr1071.cif
_[local]_cod_data_source_block   1
_cod_original_cell_volume        1414.0(10)
_cod_database_code               2006930
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2+x,1/2-y,1/2-z
'   -x,1/2+y,   -z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
1/2-x,1/2+y,1/2+z
'   +x,1/2-y,   +z'
'1/2+x,   +y,1/2-z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.075(2) 0.092(2) 0.133(2) -0.016(2) 0.007(2) 0.034(2)
C1 0.0340(10) 0.105(4) 0.066(2) -0.005(2) 0.011(2) 0.008(2)
C2 0.049(2) 0.063(2) 0.053(2) -0.018(2) -0.007(2) 0.021(2)
C3 0.0360(10) 0.062(2) 0.0270(10) -0.004(2) -0.0010(10) 0.004(2)
C4 0.045(2) 0.046(2) 0.0430(10) 0.006(2) 0.003(2) 0.003(2)
C5 0.0350(10) 0.055(2) 0.0340(10) 0.000(2) 0.0060(10) 0.004(2)
C6 0.037(2) 0.096(3) 0.055(2) 0.004(2) 0.007(2) 0.018(2)
C7 0.042(2) 0.120(4) 0.058(2) 0.016(2) 0.000(2) 0.015(2)
C8 0.0330(10) 0.061(2) 0.0360(10) 0.004(2) -0.001(2) -0.0020(10)
C9 0.0380(10) 0.075(2) 0.056(2) 0.000(2) 0.003(2) -0.019(2)
C10 0.052(2) 0.122(3) 0.040(2) 0.005(3) 0.006(2) -0.011(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
O1 0.4126(2) 0.0409(2) 0.4115(3) 0.1000(10) Uani d 1.000
C1 0.3428(2) 0.1985(3) 0.5068(4) 0.0680(10) Uani d 1.000
C2 0.4170(3) 0.1384(3) 0.4219(4) 0.0548(9) Uani d 1.000
C3 0.4963(2) 0.1964(2) 0.3473(3) 0.0416(8) Uani d 1.000
C4 0.5820(2) 0.1486(2) 0.2612(3) 0.0446(8) Uani d 1.000
C5 0.6695(2) 0.1960(2) 0.3473(3) 0.0412(8) Uani d 1.000
C6 0.7435(2) 0.1384(3) 0.4190(4) 0.0630(10) Uani d 1.000
C7 0.8181(2) 0.1958(3) 0.4941(4) 0.0730(10) Uani d 1.000
C8 0.5818(2) 0.1947(2) 0.0867(3) 0.0434(7) Uani d 1.000
C9 0.5830(2) 0.1398(3) -0.0620(4) 0.0563(9) Uani d 1.000
C10 0.5843(2) 0.1956(3) -0.2113(3) 0.0710(10) Uani d 1.000
H1 0.2933 0.1616 0.5635 0.082 Uiso c 1.000
H2 0.5817 0.0732 0.2622 0.053 Uiso c 1.000
H3 0.7436 0.0631 0.4173 0.075 Uiso c 1.000
H4 0.8693 0.1587 0.5457 0.088 Uiso c 1.000
H5 0.5830 0.0645 -0.0623 0.068 Uiso c 1.000
H6 0.5851 0.1581 -0.3140 0.086 Uiso c 1.000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 2 2
0 0 2
-1 2 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 C1 C2 7 . 121.4(2) no
C1 C1 H1 7 . 119.3 no
C2 C1 H1 . . 119.3 no
O1 C2 C1 . . 121.0(3) no
O1 C2 C3 . . 120.7(4) no
C1 C2 C3 . . 118.3(3) no
C2 C3 C3 . 7 120.1(2) no
C2 C3 C4 . . 126.3(3) no
C3 C3 C4 7 . 113.6(2) no
C3 C4 C5 . . 105.8(2) no
C3 C4 C8 . . 105.5(2) no
C3 C4 H2 . . 113.1 no
C5 C4 C8 . . 105.6(2) no
C5 C4 H2 . . 113.1 no
C8 C4 H2 . . 113.1 no
C4 C5 C5 . 7 113.1(2) no
C4 C5 C6 . . 125.4(3) no
C5 C5 C6 7 . 121.5(2) no
C5 C6 C7 . . 117.5(3) no
C5 C6 H3 . . 121.3 no
C7 C6 H3 . . 121.2 no
C6 C7 C7 . 7 121.0(2) no
C6 C7 H4 . . 119.5 no
C7 C7 H4 7 . 119.5 no
C4 C8 C8 . 7 112.60(10) no
C4 C8 C9 . . 127.3(3) no
C8 C8 C9 7 . 120.1(2) no
C8 C9 C10 . . 119.5(3) no
C8 C9 H5 . . 120.2 no
C10 C9 H5 . . 120.2 no
C9 C10 C10 . 7 120.4(2) no
C9 C10 H6 . . 119.8 no
C10 C10 H6 7 . 119.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.234(4) no
C1 C1 7 1.299(7) no
C1 C2 . 1.453(5) no
C1 H1 . 0.95 no
C2 C3 . 1.457(4) no
C3 C3 7 1.351(6) no
C3 C4 . 1.509(4) no
C4 C5 . 1.526(4) no
C4 C8 . 1.516(4) no
C4 H2 . 0.95 no
C5 C5 7 1.361(6) no
C5 C6 . 1.389(4) no
C6 C7 . 1.406(4) no
C6 H3 . 0.95 no
C7 C7 7 1.367(8) no
C7 H4 . 0.95 no
C8 C8 7 1.394(5) no
C8 C9 . 1.379(4) no
C9 C10 . 1.389(4) no
C9 H5 . 0.95 no
C10 C10 7 1.373(7) no
C10 H6 . 0.95 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O1 3.008(6) 5_656 no
O1 C10 3.387(4) 5_655 no
O1 C6 3.424(4) 5_656 no
O1 C2 3.546(4) 5_656 no
O1 C4 3.551(4) 5_656 no
O1 C10 3.387(4) 5_655 no
O1 C6 3.424(4) 5_656 no
O1 C2 3.546(4) 5_656 no
O1 C4 3.551(4) 5_656 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C2 C1 C1 . 7 -174.4(3) no
O1 C2 C3 C3 . 7 174.4(3) no
O1 C2 C3 C4 . . -3.7(5) no
C1 C2 C3 C3 . 7 -4.8(3) no
C1 C2 C3 C4 . . 177.1(3) no
C2 C1 C1 C2 7 7 0.0000 no
C2 C3 C3 C2 7 7 0.0000 no
C2 C3 C3 C4 7 7 -178.4(3) no
C2 C3 C4 C5 . . -126.3(3) no
C2 C3 C4 C8 . . 122.0(3) no
C3 C4 C5 C5 . 7 -55.1(2) no
C3 C4 C5 C6 . . 125.3(3) no
C3 C4 C8 C8 . 7 55.6(2) no
C3 C4 C8 C9 . . -125.4(4) no
C4 C3 C3 C4 7 7 0.0000 no
C4 C5 C5 C4 7 7 0.0000 no
C4 C5 C5 C6 7 7 -179.6(3) no
C4 C5 C6 C7 . . -179.6(2) no
C4 C8 C8 C4 7 7 0.0000 no
C4 C8 C8 C9 7 7 179.0(4) no
C4 C8 C9 C10 . . -178.9(3) no
C5 C4 C8 C8 . 7 -56.1(2) no
C5 C4 C8 C9 . . 122.8(4) no
C5 C6 C7 C7 . 7 -0.9(3) no
C6 C5 C4 C8 . . -123.1(3) no
C6 C5 C5 C6 7 7 0.0000 no
C6 C7 C7 C6 7 7 0.0000 no
C8 C9 C10 C10 . 7 0.0(4) no
C9 C8 C8 C9 7 7 0.0000 no
C9 C10 C10 C9 7 7 0.0000 no