#------------------------------------------------------------------------------ #$Date: 2016-02-14 14:26:36 +0000 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002015.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_2002015 loop_ _publ_author_name 'Fitzgerald, L. J.' 'Gallucci, J. C.' 'Gerkin, R. E.' _publ_section_title ; Structure of dibenzofuran-d~8~, C~12~D~8~O, at 173 K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 398 _journal_page_last 400 _journal_paper_doi 10.1107/S0108270192009375 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C12 D8 O' _chemical_formula_weight 176.20 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_type_scat_source ; Cromer & Waber (1974) for C and O; Stewart, Davidson & Simpson (1965) for H ; _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 7.526(2) _cell_length_b 19.107(2) _cell_length_c 5.785(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 15.0 _cell_measurement_theta_min 13.5 _cell_volume 831.9(4) _diffrn_measurement_device 'Rigaku AFC-5S' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2539 _diffrn_reflns_theta_max 37.5 _diffrn_standards_decay_% 2.4 _diffrn_standards_interval_count 150 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 0.0786 _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.41 _exptl_crystal_description Plate _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.25 _refine_diff_density_min -0.23 _refine_ls_extinction_coef 2.8E-6(7) _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_goodness_of_fit_obs 2.11 _refine_ls_number_parameters 105 _refine_ls_number_reflns 1122 _refine_ls_R_factor_obs 0.051 _refine_ls_shift/esd_max <0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=\s~F~^-2^ _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.064 _reflns_number_observed 1122 _reflns_number_total 2539 _reflns_observed_criterion I>3\s(I) _cod_data_source_file st1020.cif _cod_data_source_block st1020_structure_1_of_1 _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w=\s~F~^-2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w=\s~F~^-2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_formula_sum 'C12 D8 O1' _cod_database_code 2002015 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .2518(2) .2500 .2294(3) C(1) .2026(2) .30760(10) .3594(3) C(2) .2331(2) .37590(10) .2960(3) C(3) .1766(2) .42710(10) .4522(3) C(4) .0939(2) .40930(10) .6604(3) C(5) .0661(2) .33990(10) .7204(3) C(6) .1224(2) .28770(10) .5669(2) O(1D) .040(4) .250 .770(5) C(1D) .091(3) .3080(10) .645(5) C(2D) .071(5) .377(3) .701(6) C(3D) .123(5) .423(2) .563(9) C(4D) .209(4) .408(2) .356(8) C(5D) .232(4) .334(2) .294(6) C(6D) .171(3) .2890(10) .429(5) D(2) .289(3) .3860(10) .157(4) D(3) .193(2) .4760(10) .411(3) D(4) .055(2) .4460(10) .772(3) D(5) .012(2) .3260(10) .866(3) D(2D) .017 .390 .844 D(3D) .104 .471 .602 D(4D) .251 .444 .258 D(5D) .291 .321 .155 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 1 1 1 1 0 1 2 1 0 1 3 4 2 7 3 0 9 3 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C(1) O(1) C(1) 105.5(2) yes O(1) C(1) C(2) 124.5(2) yes O(1) C(1) C(6) 111.40(10) yes C(2) C(1) C(6) 124.0(2) yes C(1) C(2) C(3) 116.1(2) yes C(2) C(3) C(4) 121.5(2) yes C(3) C(4) C(5) 121.0(2) yes C(4) C(5) C(6) 118.4(2) yes C(1) C(6) C(5) 118.8(2) yes C(1) C(6) C(6)i 105.80(10) yes C(5) C(6) C(6)i 135.40(10) yes C(1D) O(1D) C(1D) 107(3) yes O(1D) C(1D) C(2D) 128(3) yes O(1D) C(1D) C(6D) 112(3) yes C(2D) C(1D) C(6D) 120(3) yes C(1D) C(2D) C(3D) 120(3) yes C(2D) C(3D) C(4D) 123(4) yes C(3D) C(4D) C(5D) 118(3) yes C(4D) C(5D) C(6D) 118(3) yes C(1D) C(6D) C(5D) 122(2) yes C(1D) C(6D) C(6D) 105(3) yes C(5D) C(6D) C(6D) 133(3) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(1) 1.384(2) yes C(1) C(2) 1.375(2) yes C(2) C(3) 1.397(3) yes C(3) C(4) 1.397(3) yes C(4) C(5) 1.386(3) yes C(5) C(6) 1.400(2) yes C(6) C(1) 1.397(2) yes C(6) C(6)i 1.441(3) yes O(1D) C(1D) 1.38(3) yes C(1D) C(2D) 1.37(6) yes C(2D) C(3D) 1.26(8) yes C(3D) C(4D) 1.39(7) yes C(4D) C(5D) 1.47(6) yes C(5D) C(6D) 1.25(6) yes C(6D) C(1D) 1.43(4) yes C(6D) C(6D)i 1.49(5) yes