data_global _amcsd_formula_title 'K2[Fe(CN)5NO].0.8H2O' loop_ _publ_author_name 'Marsh R E' _journal_name_full 'Acta Crystallographica, Section C' _journal_volume 46 _journal_year 1990 _journal_page_first 1761 _journal_page_last 1763 _publ_section_title ; On the structure of 'potassium nitroprusside 0.8 hydrate' ; _database_code_amcsd 0010183 _chemical_formula_sum 'Fe5 N30 O10.47 C25 K7.64 Na H10.94' _cell_length_a 30.000 _cell_length_b 11.272 _cell_length_c 16.053 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5428.482 _exptl_crystal_density_diffrn 1.835 _symmetry_space_group_name_H-M 'P n m a' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,z' '-x,1/2+y,-z' '1/2-x,1/2+y,1/2+z' '1/2+x,1/2-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,-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_occupancy _atom_site_U_iso_or_equiv Fe1 0.11650 0.01580 0.01760 1.00000 0.01950 Fe2 0.11810 -0.00230 0.51130 1.00000 0.01930 Fe5 0.24360 0.75000 0.02140 1.00000 0.02300 N1 0.14050 -0.04210 0.11920 1.00000 0.02350 O1 0.15820 -0.08460 0.18190 1.00000 0.04220 C11 0.08410 0.09300 0.11730 1.00000 0.02290 N11 0.06380 0.14060 0.16930 1.00000 0.03200 C12 0.06400 -0.05420 0.00840 1.00000 0.02420 N12 0.03300 -0.09570 0.00500 1.00000 0.04150 C13 0.14380 -0.05060 -0.10360 1.00000 0.02410 N13 0.15900 -0.09310 -0.17310 1.00000 0.03950 C14 0.16470 0.09700 0.01560 1.00000 0.02530 N14 0.19250 0.14530 0.02330 1.00000 0.03440 C15 0.08950 0.07940 -0.10670 1.00000 0.02750 N15 0.07200 0.11800 -0.17760 1.00000 0.04050 N2 0.14360 0.05160 0.61340 1.00000 0.02280 O2 0.16170 0.08790 0.68350 1.00000 0.03870 C21 0.07000 0.07710 0.49160 1.00000 0.03080 N21 0.04250 0.12640 0.47970 1.00000 0.05080 C22 0.14970 0.05240 0.38710 1.00000 0.02230 N22 0.16770 0.08550 0.31260 1.00000 0.03380 C23 0.16180 -0.09220 0.51460 1.00000 0.02350 N23 0.18760 -0.14400 0.52440 1.00000 0.03210 C24 0.08110 -0.06620 0.61520 1.00000 0.02620 N24 0.05900 -0.10600 0.67510 1.00000 0.04130 C25 0.08840 -0.06550 0.39080 1.00000 0.02710 N25 0.06940 -0.10260 0.32170 1.00000 0.03830 N5 0.18760 0.75000 0.02280 1.00000 0.03050 O5 0.14920 0.75000 0.02510 1.00000 0.06000 C51 0.24760 0.75000 0.18840 1.00000 0.03080 N51 0.24960 0.75000 0.28690 1.00000 0.04640 C52 0.24830 0.63070 0.02600 1.00000 0.02630 N52 0.24970 0.55910 0.03340 1.00000 0.04070 C53 0.24760 0.75000 -0.14690 1.00000 0.02640 N53 0.24820 0.75000 -0.24570 1.00000 0.03180 C55 0.30880 0.75000 0.02320 1.00000 0.02340 N55 0.34670 0.75000 0.02620 1.00000 0.04210 Wat1 0.24970 0.06070 0.82420 0.84000 0.06190 Wat2 0.05930 0.75000 -0.13870 1.00000 0.05030 Wat3 0.07010 0.75000 -0.49260 0.79000 0.06980 Wat4 -0.01960 0.25000 -0.23500 1.00000 0.05780 K1 0.25350 0.42830 0.20670 0.32000 0.04310 K2 0.00220 0.25000 0.32910 1.00000 0.03690 K4 0.02310 0.25000 -0.02240 1.00000 0.04220 K5 0.13500 0.75000 0.69940 1.00000 0.04830 K6 0.14730 0.25000 0.24020 1.00000 0.04730 K7 0.06860 0.25000 0.65080 1.00000 0.04150 K8 0.00150 0.50150 0.22630 1.00000 0.04730 Na9 0.25270 0.25000 -0.00190 1.00000 0.02670 Wat5 0.13560 0.25000 0.82590 1.00000 0.00071