data_global _chemical_name_mineral 'Kladnoite' loop_ _publ_author_name 'Matzat E' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 28 _journal_year 1972 _journal_page_first 415 _journal_page_last 418 _publ_section_title ; Die kristallstruktur des phtalimids (kladnoit) ; _database_code_amcsd 0009427 _chemical_formula_sum 'C8 N O2 H5' _cell_length_a 22.83 _cell_length_b 7.651 _cell_length_c 3.810 _cell_angle_alpha 90 _cell_angle_beta 91.36 _cell_angle_gamma 90 _cell_volume 665.314 _exptl_crystal_density_diffrn 1.469 _symmetry_space_group_name_H-M 'P 1 21/n 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-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 0.09080 0.51830 0.21180 ? C2 0.14140 0.61860 0.22370 ? C3 0.19360 0.55390 0.36770 ? C4 0.19740 0.38550 0.50550 ? C5 0.14690 0.28610 0.49120 ? C6 0.09500 0.35080 0.34830 ? C7 0.13600 0.10590 0.61880 ? C8 0.04970 0.21270 0.38010 ? N9 0.07710 0.07260 0.54150 ? O10 0.16910 0.00550 0.76740 ? O11 -0.00170 0.21740 0.28510 ? H12 0.05100 0.56300 0.09100 0.03800 H13 0.13900 0.75400 0.12000 0.03800 H14 0.23100 0.63300 0.36500 0.03800 H15 0.23400 0.33600 0.63000 0.03800 H16 0.05600 -0.02800 0.58000 0.03800 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 0.05278 0.03915 0.04403 0.00442 -0.00220 0.00679 C2 0.06861 0.03618 0.04917 -0.00619 0.00308 0.00458 C3 0.05278 0.04567 0.04792 -0.01415 0.00088 0.00089 C4 0.03958 0.04478 0.04373 -0.00442 -0.00220 -0.00162 C5 0.03695 0.03618 0.03469 0.00000 0.00044 0.00030 C6 0.03695 0.03588 0.03594 -0.00177 0.00044 0.00369 C7 0.03958 0.04122 0.03991 0.00531 -0.00264 0.00531 C8 0.03958 0.04004 0.04719 0.00088 -0.00264 0.00812 N9 0.03958 0.03855 0.05865 0.00000 -0.00484 0.01535 O10 0.04750 0.04804 0.07710 0.00442 -0.01585 0.01949 O11 0.03167 0.05338 0.08739 -0.00265 -0.01189 0.02215