#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001253.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1001253 _chemical_name_systematic 'Pentamminecarbamatocobalt(III) nitrate' _chemical_formula_structural 'Co (O C O N H2) (N H3)5 (N O3)2' _chemical_formula_sum 'H17 Co N8 O8' _publ_section_title ; Mise en evidence du ligand carbamato synthetise en milieu aqueux. Structure de Co (O C O N H~2~) (N H~3~)~5~ (N O~3~)~2~ ; loop_ _publ_author_name 'Bernard, M A' 'Borel, M M' 'Grandin, A' 'Leclaire, A' _journal_name_full 'Revue de Chimie Minerale' _journal_coden_ASTM RVCMA8 _journal_volume 16 _journal_year 1979 _journal_page_first 477 _journal_page_last 484 _cell_length_a 13.201(15) _cell_length_b 7.813(4) _cell_length_c 12.20(8) _cell_angle_alpha 90 _cell_angle_beta 108.72 _cell_angle_gamma 90 _cell_volume 1191.7 _cell_formula_units_Z 4 _exptl_crystal_density_meas 1.82(2) _symmetry_space_group_name_H-M 'C 1 c 1' _symmetry_Int_Tables_number 9 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Co3+ 3.000 N3- -3.000 O2- -2.000 C4+ 4.000 N5+ 5.000 H1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Co1 Co3+ 4 a 0.25 0.26640(2) 0. 1. 0 d N1 N3- 4 a 0.32401(17) 0.07765(26) 0.09803(18) 1. 0 d N2 N3- 4 a 0.35872(18) 0.42478(26) 0.09156(18) 1. 0 d N3 N3- 4 a 0.17829(18) 0.45566(24) -0.09937(19) 1. 0 d N4 N3- 4 a 0.14389(18) 0.10218(26) -0.09318(19) 1. 0 d N5 N3- 4 a 0.16392(17) 0.30727(28) 0.10128(19) 1. 0 d O1 O2- 4 a 0.33787(15) 0.20910(19) -0.09344(16) 1. 0 d O2 O2- 4 a 0.35224(30) 0.45561(27) -0.18130(29) 1. 0 d C1 C4+ 4 a 0.37505(19) 0.30409(25) -0.15694(18) 1. 0 d N6 N3- 4 a 0.44788(23) 0.22424(33) -0.19832(25) 1. 0 d N7 N5+ 4 a 0.38268(19) 0.19698(36) 0.39880(21) 1. 0 d O3 O2- 4 a 0.44498(16) 0.16828(27) 0.34126(20) 1. 0 d O4 O2- 4 a 0.42002(21) 0.23434(30) 0.50305(18) 1. 0 d O5 O2- 4 a 0.28463(14) 0.18801(27) 0.35061(19) 1. 0 d N8 N5+ 4 a 0.11973(22) 0.22358(33) -0.38309(23) 1. 0 d O6 O2- 4 a 0.10379(23) 0.0711(3) -0.36676(27) 1. 0 d O7 O2- 4 a 0.06961(21) 0.33758(33) -0.35208(26) 1. 0 d O8 O2- 4 a 0.18702(28) 0.25843(37) -0.43120(38) 1. 0 d H1 H1+ 4 a 0.360(3) 0.108(5) 0.176(3) 1. 0 d H2 H1+ 4 a 0.385(6) 0.036(12) 0.068(7) 1. 0 d H3 H1+ 4 a 0.285(5) -0.005(8) 0.108(5) 1. 0 d H4 H1+ 4 a 0.361(2) 0.456(3) 0.172(2) 1. 0 d H5 H1+ 4 a 0.371(5) 0.518(8) 0.055(5) 1. 0 d H6 H1+ 4 a 0.426(4) 0.383(6) 0.103(4) 1. 0 d H7 H1+ 4 a 0.109(3) 0.445(6) -0.146(4) 1. 0 d H8 H1+ 4 a 0.163(4) 0.560(6) -0.065(4) 1. 0 d H9 H1+ 4 a 0.220(3) 0.581(5) -0.140(3) 1. 0 d H10 H1+ 4 a 0.159(6) 0.047(10) -0.149(6) 1. 0 d H11 H1+ 4 a 0.074(5) 0.14(1) -0.123(6) 1. 0 d H12 H1+ 4 a 0.109(5) 0.038(10) -0.056(6) 1. 0 d H13 H1+ 4 a 0.164(3) 0.415(5) 0.116(3) 1. 0 d H14 H1+ 4 a 0.180(3) 0.253(4) 0.164(3) 1. 0 d H15 H1+ 4 a 0.097(4) 0.272(6) 0.065(4) 1. 0 d H16 H1+ 4 a 0.461(3) 0.115(7) -0.178(4) 1. 0 d H17 H1+ 4 a 0.446(7) 0.257(8) -0.263(8) 1. 0 d _refine_ls_R_factor_all 0.03