#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/67/2106753.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_2106753 loop_ _publ_author_name 'Castellano, E.E.' 'Piro, O.E.' 'Rivero, B.E.' _publ_section_title ; The crystal and molecular structure of strontium nitroprusside tetrahydrate ; _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_page_first 1725 _journal_page_last 1728 _journal_volume 33 _journal_year 1977 _chemical_formula_sum 'C5 H8 Fe N6 O5 Sr' _chemical_name_systematic 'Sr (Fe (C N)5 (N O)) (H2 O)4' _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 98.4 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.08 _cell_length_b 7.51 _cell_length_c 8.42 _cell_volume 1256.121 _citation_journal_id_ASTM ACBCAR _cod_data_source_file Castellano_ACBCAR_1977_1500.cif _cod_data_source_block C5H8Fe1N6O5Sr1 _cod_original_formula_sum 'C5 H8 Fe1 N6 O5 Sr1' _cod_database_code 2106753 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z -x,-y,-z x,-y,z x+1/2,y+1/2,z -x+1/2,y+1/2,-z -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z 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 N3 N-3 0.394 0.2851 -0.0451 1 0.0 C3 C+2 0.40594 0.1816 0.3813 1 0.0 Sr1 Sr+2 0.1329 0 0.2945 1 0.0 N2 N-3 0.2549 0 0.1836 1 0.0 O4 O-2 0.2051 0.2917 0.3556 1 0.0 C2 C+2 0.399 0.179 0.0548 1 0.0 N1 N+2 0.4929 0 0.242 1 0.0 Fe1 Fe+3 0.4103 0 0.2208 1 0.0 C1 C+2 0.3113 0 0.2028 1 0.0 N4 N-3 0.4034 0.2859 0.4776 1 0.0 O3 O-2 0.5057 0.5 0.244 1 0.0 O2 O-2 0.2851 0.5 0.1723 1 0.0 O1 O-2 0.5519 0 0.2596 1 0.0