#------------------------------------------------------------------------------ #$Date: 2016-01-27 00:35:24 +0000 (Wed, 27 Jan 2016) $ #$Revision: 175104 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100985.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100985 loop_ _publ_author_name 'Yamamura, Kimiaki' 'Kawashima Taiga' 'Eda, Kazuo' 'Tajima, Fukue' 'Hashimoto, Masao' _publ_section_title ; Solid solution of triptycenequinone and triptycenehydroquinone as a non-stoichiometric quinhydrone. Bathochromic changes in color caused by local intermolecular interaction between p-benzoquinone and hydroquinone moieties ; _journal_issue 1 _journal_name_full 'Journal of Molecular Structure' _journal_page_first 1 _journal_page_last 6 _journal_paper_doi 10.1016/j.molstruc.2004.10.002 _journal_volume 737 _journal_year 2005 _chemical_formula_moiety 'C20 H12 O2 and C20 H14 O2' _chemical_formula_sum 'C20 H12.4 O2' _chemical_formula_weight 284.70 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 13.9840(10) _cell_length_b 12.722(2) _cell_length_c 8.024(2) _cell_measurement_reflns_used 22 _cell_measurement_temperature 299.2 _cell_measurement_theta_max 14.8 _cell_measurement_theta_min 12.7 _cell_volume 1427.5(4) _diffrn_ambient_temperature 299.2 _diffrn_measurement_device_type 'scintillation counter' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0593 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 1718 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.91 _diffrn_standards_decay_% 3.77 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.0846 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.967 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details 'Absorption correction given as psi-scan' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.325 _exptl_crystal_density_meas 1.32 _exptl_crystal_density_method 'floating method' _exptl_crystal_description prismatic _exptl_crystal_F_000 594 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.075 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 132 _refine_ls_number_reflns 1718 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.1592 _refine_ls_R_factor_gt 0.0882 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1591P)^2^+0.1126P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2639 _refine_ls_wR_factor_ref 0.2835 _reflns_number_gt 897 _reflns_number_total 1718 _reflns_threshold_expression >2sigma(I) _cod_chemical_formula_sum_orig 'C20 H12.40 O2' _cod_database_code 1100985 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' 'x-1/2, y, -z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4178(3) 0.0404(4) 0.0844(7) 0.082(2) Uani 0.523(8) 1 d P . . O2 O 0.7517(6) 0.0447(7) 0.0847(13) 0.136(5) Uani 0.397(8) 1 d P . . O3 O 0.5695(13) 0.0390(16) 0.557(2) 0.029(7) Uiso 0.080(6) 1 d P . . C1 C 0.4200(2) 0.1391(3) 0.0793(3) 0.0566(9) Uani 1 1 d . . . C2 C 0.3456(2) 0.1972(3) -0.0019(4) 0.0699(11) Uani 1 1 d . . . C3 C 0.7444(3) 0.1369(4) 0.0798(4) 0.0746(12) Uani 1 1 d . . . C4 C 0.8183(3) 0.1960(4) 0.0028(4) 0.0982(19) Uani 1 1 d . . . C5 C 0.5823(2) 0.1488(3) 0.2413(3) 0.0475(8) Uani 1 1 d . . . C6 C 0.49599(17) 0.1969(2) 0.1547(3) 0.0433(7) Uani 1 1 d . . . C7 C 0.5808(2) 0.1405(3) 0.5648(3) 0.0632(11) Uani 1 1 d . . . C8 C 0.5814(2) 0.1960(3) 0.7128(4) 0.0805(14) Uani 1 1 d . . . C9 C 0.66859(17) 0.1951(3) 0.1541(3) 0.0526(8) Uani 1 1 d . . . C10 C 0.58228(16) 0.1948(2) 0.4154(3) 0.0465(8) Uani 1 1 d . . . H1 H 0.575(2) 0.079(3) 0.249(4) 0.060(9) Uiso 1 1 d . . . H3 H 0.877(3) 0.136(4) -0.053(5) 0.123(15) Uiso 1 1 d . . . H4 H 0.586(2) 0.168(3) 0.831(5) 0.105(13) Uiso 1 1 d . . . H2 H 0.293(2) 0.159(2) -0.071(3) 0.060(9) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.075(4) 0.063(3) 0.108(4) -0.020(2) -0.024(3) -0.018(3) O2 0.084(6) 0.090(6) 0.236(13) -0.072(7) -0.008(6) 0.010(5) C1 0.0445(17) 0.076(2) 0.0498(16) -0.0131(15) 0.0011(15) -0.0085(18) C2 0.0396(17) 0.106(3) 0.0646(18) -0.0135(19) -0.0093(13) -0.0095(18) C3 0.0464(19) 0.115(4) 0.063(2) -0.025(2) -0.0049(16) 0.017(2) C4 0.0407(17) 0.192(6) 0.0623(18) -0.021(2) 0.0031(14) 0.012(2) C5 0.0422(15) 0.0510(17) 0.0494(15) 0.0000(13) -0.0028(12) 0.0005(15) C6 0.0388(14) 0.0576(16) 0.0336(12) -0.0022(12) 0.0040(11) -0.0035(13) C7 0.0395(16) 0.099(3) 0.0514(17) 0.0208(16) -0.0066(14) 0.0021(18) C8 0.060(2) 0.148(4) 0.0335(14) 0.0172(16) 0.0010(13) 0.006(2) C9 0.0295(13) 0.091(2) 0.0375(13) -0.0085(14) -0.0029(11) 0.0048(13) C10 0.0324(13) 0.0668(18) 0.0404(13) 0.0047(11) -0.0037(11) -0.0050(15) loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -2 -2 0 -3 -2 3 -3 -1