data_global _chemical_name_mineral 'Rouaite' loop_ _publ_author_name 'Effenberger H' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 165 _journal_year 1983 _journal_page_first 127 _journal_page_last 135 _publ_section_title ; Verfeinerung der kristallstruktur des monoklinen dikupfer(II)-trihydroxi-nitrates Cu2(NO3)(OH)3 ; _database_code_amcsd 0010858 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Cu2 N O6 H3' _cell_length_a 5.605 _cell_length_b 6.087 _cell_length_c 6.929 _cell_angle_alpha 90 _cell_angle_beta 94.48 _cell_angle_gamma 90 _cell_volume 235.679 _exptl_crystal_density_diffrn 3.384 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Cu2+1 -0.00150 0.00000 0.99450 0.01102 Cu2+2 0.50910 0.24830 -0.00240 0.01051 N 0.23100 0.25900 0.40800 0.02533 O4 0.20700 0.25100 0.22300 0.01773 O5 0.38700 0.15700 0.49600 0.05079 O6 -0.09700 -0.11200 -0.49200 0.04787 O1 0.86900 0.25200 0.85700 0.01343 O2 0.31300 0.01300 0.87900 0.01051 O3 -0.31300 0.00200 -0.88100 0.01127 H1 0.89000 0.29000 0.76000 0.01267 H2 0.31000 0.03000 0.78000 0.01267 H3 -0.28000 0.01000 -0.77000 0.01267 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 Cu2+1 0.00870 0.01107 0.01354 0.00103 0.00235 0.00277 Cu2+2 0.00917 0.00788 0.01450 -0.00138 0.00156 0.00043 N 0.03006 0.03379 0.01209 -0.00345 0.00391 -0.00639 O4 0.02531 0.01502 0.01209 -0.00345 0.00391 0.00213 O5 0.04113 0.09198 0.01934 0.01379 -0.00391 0.01491 O6 0.05853 0.06194 0.02417 -0.02068 0.01564 0.00852 O1 0.01265 0.01314 0.01692 0.00345 0.00391 0.01065 O2 0.01424 0.00939 0.00725 -0.01551 0.00000 0.00639 O3 0.00791 0.01689 0.00967 0.01379 0.00196 -0.00852