#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/63/2106395.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2106395 loop_ _publ_author_name 'Merritt, E.A.' 'Sundaralingam, M.' _publ_section_title ; Structure and chelation geometry of alpha, beta, gamma-tridentate triammine(dihydrogentriphosphato)cobalt(III), (Co (N H3)3 (H2 P3 O10)) ; _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 1505 _journal_page_last 1509 _journal_volume 37 _journal_year 1981 _chemical_formula_sum 'Co H11 N3 O10 P3' _chemical_name_systematic 'Co (N H3)3 (H2 P3 O10)' _space_group_IT_number 135 _symmetry_space_group_name_Hall '-P 4c 2ab' _symmetry_space_group_name_H-M 'P 42/m b c' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 12.892 _cell_length_b 12.892 _cell_length_c 13.519 _cell_volume 2246.907 _citation_journal_id_ASTM ACBCAR _cod_data_source_file Merritt_ACBCAR_1981_1524.cif _cod_data_source_block H11Co1N3O10P3 _cod_original_formula_sum 'H11 Co1 N3 O10 P3' _cod_database_code 2106395 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x,z+1/2 -x,-y,z y,-x,z+1/2 x+1/2,-y+1/2,-z y+1/2,x+1/2,-z+1/2 -x+1/2,y+1/2,-z -y+1/2,-x+1/2,-z+1/2 -x,-y,-z y,-x,-z-1/2 x,y,-z -y,x,-z-1/2 -x-1/2,y-1/2,z -y-1/2,-x-1/2,z-1/2 x-1/2,-y-1/2,z y-1/2,x-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv H4 H+1 0.083 0.301 0.076 1 0.0 H3 H+1 0.174 0.307 0.104 1 0.0 O2 O-2 0.1987 -0.1025 0.1773 1 0.0 N1 N-3 0.1144 0.2717 0.1002 1 0.0 N2 N-3 -0.0282 0.1518 0 1 0.0 O6 O-2 0.452 0.1145 0 1 0.0 H5 H+1 -0.076 0.194 0 1 0.0 Co1 Co+3 0.1197 0.1663 0 1 0.0 P2 P+5 0.3415 0.0899 0 1 0.0 H1 H+1 0.19 0.113 0.261 1 0.0 P1 P+5 0.21 0.0094 0.1558 1 0.0 O4 O-2 0.3143 0.0175 0.0914 1 0.0 O1 O-2 0.1223 0.0584 0.0999 1 0.0 H2 H+1 0.108 0.234 0.163 1 0.0 H6 H+1 -0.044 0.113 0.041 1 0.0 O3 O-2 0.2366 0.0714 0.2509 1 0.0 O5 O-2 0.2679 0.1805 0 1 0.0