data_global _chemical_name_mineral 'Carpathite' loop_ _publ_author_name 'Fawcett J K' 'Trotter J' _journal_name_full 'Proceedings of the Royal Society of London' _journal_volume A289 _journal_year 1966 _journal_page_first 366 _journal_page_last 376 _publ_section_title ; The crystal and molecular structure of coronene ; _database_code_amcsd 0015361 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'C2 H' _cell_length_a 16.11 _cell_length_b 4.70 _cell_length_c 10.10 _cell_angle_alpha 90 _cell_angle_beta 110.9 _cell_angle_gamma 90 _cell_volume 714.425 _exptl_crystal_density_diffrn 1.396 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 -0.12010 -0.40790 0.03810 ? C2 -0.11220 -0.47880 0.17820 ? C3 -0.04970 -0.36000 0.29130 ? C4 0.01210 -0.16070 0.27860 ? C5 0.07990 -0.03390 0.39410 ? C6 0.13640 0.15550 0.37610 ? C7 0.13390 0.24440 0.24100 ? C8 0.19090 0.44900 0.21670 ? C9 0.18430 0.52860 0.08470 ? C10 -0.06060 -0.20290 0.01830 ? C11 0.00570 -0.08230 0.13800 ? C12 0.06660 0.12100 0.12060 ? H2 -0.15740 -0.63380 0.19460 0.06713 H3 -0.04440 -0.42140 0.39400 0.06713 H5 0.08270 -0.09550 0.49550 0.06206 H6 0.18760 0.24620 0.46470 0.06333 H8 0.24060 0.54400 0.30840 0.05953 H9 0.22830 0.68480 0.06960 0.07346 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 C1 0.06110 0.06830 0.04810 -0.00440 -0.01860 0.00710 C2 0.07990 0.07310 0.05930 -0.00410 -0.02620 0.00680 C3 0.06850 0.08290 0.06620 0.00590 -0.01810 0.00940 C4 0.05680 0.07200 0.05390 -0.00430 -0.01860 0.00670 C5 0.05070 0.09070 0.07160 0.00260 -0.01660 0.00670 C6 0.05240 0.09220 0.07090 -0.01030 -0.02120 0.00500 C7 0.05400 0.07310 0.05460 -0.00960 -0.01580 0.00630 C8 0.06510 0.08450 0.06160 -0.01970 -0.02170 0.00220 C9 0.08180 0.07330 0.06290 -0.01820 -0.02040 0.00350 C10 0.05120 0.05850 0.04520 -0.00870 -0.01570 0.00670 C11 0.04770 0.06320 0.04300 0.00190 -0.01620 0.00640 C12 0.04670 0.06250 0.04280 -0.00520 -0.01580 0.00690