#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008417.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_2008417 loop_ _publ_author_name 'Horng, D.-N.' 'Chyn, J.-P.' 'Shieh, K.-J.' 'Chou, J.-L.' 'Wen, Y.-S.' _publ_section_title ; 3,5-Di-tert-butyl-1,2-benzoquinone ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 652 _journal_page_last 653 _journal_volume 55 _journal_year 1999 _chemical_formula_moiety 'C14 H20 O2' _chemical_formula_sum 'C14 H20 O2' _chemical_formula_weight 220.31 _chemical_name_systematic ; 3,5-di-tert-butyl-1,2-benzoquinone ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.0 _cell_angle_beta 102.940(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 9.2850(10) _cell_length_b 11.860(3) _cell_length_c 12.530(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 16.63 _cell_measurement_theta_min 7.28 _cell_volume 1344.8(4) _computing_data_reduction 'DATRD2 in NRCVAX (Gabe et al., 1989)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material 'TABLES in NRCVAX' _computing_structure_refinement 'LSTSQ in NRCVAX' _computing_structure_solution 'SOLVER in NRCVAX' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Nonius CAD-4' _diffrn_measurement_method '\w/2\q scan ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Molybdenum K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2494 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.39 _diffrn_standards_decay_% 3 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.07 _exptl_absorpt_correction_type none _exptl_crystal_colour 'red brown' _exptl_crystal_density_diffrn 1.088 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description Prismatic _exptl_crystal_F_000 480.18 _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.13 _refine_diff_density_min -0.15 _refine_ls_extinction_coef '3.8(2) \\times 10^4^' _refine_ls_extinction_method 'Larson (1970)' _refine_ls_goodness_of_fit_obs 1.90 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 146 _refine_ls_number_reflns 1434 _refine_ls_R_factor_all 0.081 _refine_ls_R_factor_obs 0.044 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(F)+0.0001F^2^]' _refine_ls_wR_factor_all 0.056 _refine_ls_wR_factor_obs 0.052 _reflns_number_observed 1434 _reflns_number_total 2362 _reflns_observed_criterion 'Inet > 2.0\s(Inet)' _[local]_cod_data_source_file sk1163.cif _[local]_cod_data_source_block 828 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_original_cell_volume 1344.7(4) _cod_database_code 2008417 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2-x,1/2+y,1/2-z 1/2+x,1/2-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 _atom_site_aniso_type_symbol O1 0.112(2) 0.098(2) 0.0400(10) -0.0170(10) -0.0030(10) 0.0100(10) O O2 0.0720(10) 0.0860(10) 0.0730(10) -0.0210(10) -0.0120(10) -0.0010(10) O C1 0.069(2) 0.056(2) 0.046(2) 0.0030(10) 0.0070(10) 0.0010(10) C C2 0.0470(10) 0.0500(10) 0.058(2) -0.0010(10) 0.0020(10) -0.0060(10) C C3 0.0390(10) 0.0430(10) 0.053(2) 0.0030(10) 0.0070(10) 0.0000(10) C C4 0.0420(10) 0.0450(10) 0.0470(10) -0.0010(10) 0.0040(10) 0.0040(10) C C5 0.0400(10) 0.0440(10) 0.056(2) 0.0050(10) 0.0120(10) 0.0040(10) C C6 0.056(2) 0.054(2) 0.053(2) 0.0010(10) 0.0130(10) 0.0070(10) C C7 0.0460(10) 0.0520(10) 0.063(2) -0.0060(10) 0.0110(10) 0.0040(10) C C8 0.079(2) 0.081(2) 0.070(2) -0.022(2) 0.013(2) 0.020(2) C C9 0.075(2) 0.051(2) 0.099(2) -0.0080(10) 0.027(2) 0.003(2) C C10 0.058(2) 0.078(2) 0.106(3) -0.007(2) 0.031(2) -0.006(2) C C11 0.0460(10) 0.053(2) 0.065(2) -0.0050(10) 0.0100(10) 0.0040(10) C C12 0.067(2) 0.073(2) 0.098(2) -0.027(2) 0.011(2) 0.014(2) C C13 0.087(2) 0.077(2) 0.079(2) -0.021(2) 0.018(2) -0.020(2) C C14 0.045(2) 0.082(2) 0.105(3) -0.003(2) -0.001(2) 0.009(2) C 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_type_symbol O1 0.1458(2) 0.6306(2) 0.4957(2) 0.0900(10) Uani O O2 0.2678(2) 0.7823(2) 0.3865(2) 0.0810(10) Uani O C1 0.0893(3) 0.6441(2) 0.3991(2) 0.058(2) Uani C C2 0.1608(3) 0.7315(2) 0.3356(2) 0.0530(10) Uani C C3 0.0940(2) 0.7491(2) 0.2182(2) 0.0450(10) Uani C C4 -0.0247(2) 0.6860(2) 0.1755(2) 0.0460(10) Uani C C5 -0.0901(2) 0.5976(2) 0.2332(2) 0.0460(10) Uani C C6 -0.0357(3) 0.5805(2) 0.3407(2) 0.054(2) Uani C C7 0.1624(3) 0.8352(2) 0.1548(2) 0.0540(10) Uani C C8 0.0774(3) 0.8431(3) 0.0360(2) 0.077(2) Uani C C9 0.1663(3) 0.9522(2) 0.2068(3) 0.074(2) Uani C C10 0.3216(3) 0.7981(2) 0.1538(3) 0.079(2) Uani C C11 -0.2187(3) 0.5309(2) 0.1664(2) 0.055(2) Uani C C12 -0.2624(3) 0.4325(3) 0.2312(3) 0.080(2) Uani C C13 -0.1747(3) 0.4825(3) 0.0651(3) 0.081(2) Uani C C14 -0.3513(3) 0.6099(3) 0.1320(3) 0.080(2) Uani C H4 -0.071 0.698 0.096 0.0548 Uiso H H6 -0.077 0.521 0.382 0.0642 Uiso H H8a -0.027 0.869 0.031 0.0865 Uiso H H8b 0.077 0.770 -0.005 0.0865 Uiso H H8c 0.126 0.899 -0.004 0.0865 Uiso H H9a 0.197 1.011 0.159 0.0852 Uiso H H9b 0.221 0.953 0.285 0.0852 Uiso H H9c 0.063 0.976 0.208 0.0852 Uiso H H10a 0.327 0.721 0.123 0.0905 Uiso H H10b 0.383 0.798 0.231 0.0905 Uiso H H10c 0.366 0.854 0.110 0.0905 Uiso H H12a -0.294 0.462 0.298 0.0892 Uiso H H12b -0.180 0.376 0.251 0.0892 Uiso H H12c -0.347 0.391 0.184 0.0892 Uiso H H13a -0.256 0.434 0.022 0.0911 Uiso H H13b -0.085 0.434 0.087 0.0911 Uiso H H13c -0.155 0.542 0.014 0.0911 Uiso H H14a -0.381 0.638 0.199 0.0873 Uiso H H14b -0.438 0.566 0.090 0.0873 Uiso H H14c -0.332 0.678 0.090 0.0873 Uiso H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.002 0.002 'International Tables Vol. IV Table 2.2B' H H 0.000 0.000 'International Tables Vol. IV Table 2.2B' O O 0.008 0.006 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 2 2 1 0 5 -1 -4 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O1 C1 C2 117.5(2) O1 C1 C6 123.8(2) C2 C1 C6 118.7(2) O2 C2 C1 117.3(2) O2 C2 C3 124.3(2) C1 C2 C3 118.3(2) C2 C3 C4 116.3(2) C2 C3 C7 119.0(2) C4 C3 C7 124.7(2) C3 C4 C5 126.2(2) C4 C5 C6 119.6(2) C4 C5 C11 117.3(2) C6 C5 C11 123.1(2) C1 C6 C5 120.7(2) C3 C7 C8 111.5(2) C3 C7 C9 111.1(2) C3 C7 C10 109.0(2) C8 C7 C9 108.6(2) C8 C7 C10 107.3(2) C9 C7 C10 109.3(2) C5 C11 C12 112.0(2) C5 C11 C13 109.3(2) C5 C11 C14 108.7(2) C12 C11 C13 107.8(2) C12 C11 C14 109.0(2) C13 C11 C14 110.1(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.217(3) O2 C2 1.214(3) C1 C2 1.544(4) C1 C6 1.439(4) C2 C3 1.478(4) C3 C4 1.340(3) C3 C7 1.518(3) C4 C5 1.479(3) C5 C6 1.344(4) C5 C11 1.518(3) C7 C8 1.523(4) C7 C9 1.530(4) C7 C10 1.545(4) C11 C12 1.528(4) C11 C13 1.530(4) C11 C14 1.530(4)