#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008123.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_1008123 _chemical_name_systematic 'Bis(urea) antimony tetrafluoride oxide' _chemical_formula_structural '((N H2)2 C O)2 Sb2 F4 O' _chemical_formula_sum 'F4 H8 N4 O3 Sb2' _[local]_cod_chemical_formula_sum_orig 'H8 F4 N4 O3 Sb2' _publ_section_title ; Mise en evidence de l'entite Sb~2~ F~4~ O dans un compose d'addition moleculaire avec l'uree etude structurale de ((N H~2~)~2~ C O)~2~ Sb~2~ F~4~ O ; loop_ _publ_author_name 'Bourgault, M' 'Fourcade, R' 'Mascherpa, G' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 36 _journal_year 1981 _journal_page_first 214 _journal_page_last 220 _cell_length_a 19.98(1) _cell_length_b 8.152(3) _cell_length_c 15.089(7) _cell_angle_alpha 90 _cell_angle_beta 122.32(3) _cell_angle_gamma 90 _cell_volume 2076.9 _cell_formula_units_Z 8 _exptl_crystal_density_meas 2.9 _symmetry_space_group_name_H-M 'C 1 2/c 1' _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' '1/2+x,1/2+y,z' '1/2-x,1/2+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 Sb3+ 3.000 F1- -1.000 O2- -2.000 N3- -3.000 C4+ 4.000 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 Sb1 Sb3+ 8 f 0.17936(4) 0.29998(9) 0.34455(6) 1. 0 d Sb2 Sb3+ 8 f 0.9972(4) 0.40868(9) 0.12234(6) 1. 0 d F1 F1- 8 f 0.1275(4) 0.8870(9) 0.8699(6) 1. 0 d F2 F1- 8 f 0.1961(4) 0.6147(8) 0.9756(6) 1. 0 d F3 F1- 8 f 0.4709(5) 0.8607(9) 0.6277(7) 1. 0 d F4 F1- 8 f 0.0748(4) 0.497(1) 0.5958(6) 1. 0 d O1 O2- 8 f 0.0763(5) 0.5898(9) 0.7740(6) 1. 0 d O2 O2- 8 f 0.08508(5) 0.171(1) 0.1443(8) 1. 0 d O3 O2- 8 f 0.2366(6) 0.559(1) 0.3469(8) 1. 0 d N1 N3- 8 f 0.333(1) 0.744(1) 0.632(1) 1. 2 d N2 N3- 8 f 0.117(1) 0.091(1) 0.633(1) 1. 2 d N3 N3- 8 f 0.996(1) 0.964(2) 0.371(1) 1. 2 d N4 N3- 8 f 0.212(1) 0.312(1) 0.115(1) 1. 2 d C1 C4+ 8 f 0.270(1) 0.205(2) 0.133(1) 1. 0 d C2 C4+ 8 f 0.069(1) 0.981(2) 0.636(1) 1. 0 d H1 H1+ 8 f -1. -1. -1. 8. 0 dum loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Sb1 0.0036 0.0011 0.0129 0.0164 -0.0018 0.0246 Sb2 0.0043 0.0007 0.0122 0.0168 0.0059 0.021 F1 0.007 0.0064 0.039 0.0245 -0.014 0.0046 F2 0.0066 -0.005 0.014 0.029 0.0076 0.024 F3 0.01 -0.009 0.046 0.014 -0.021 0.056 F4 0.0064 -0.0015 0.038 0.041 -0.022 0.038 O1 0.0041 -0.006 0.008 0.019 0.001 0.02 O2 0.0068 -0.006 0.037 0.016 -0.014 0.047 O3 0.0062 -0.011 0.039 0.021 0.012 0.062 N1 0.0091 0.006 0.048 0.025 0.005 0.055 N2 0.0098 -0.024 0.055 0.031 -0.006 0.044 N3 0.0084 0.01 0.065 0.034 0.003 0.066 N4 0.0084 0.022 0.048 0.03 0.011 0.058 C1 0.0051 0.003 0.026 0.027 -0.007 0.025 C2 0.0067 0.01 0.011 0.019 0.003 0.023 _refine_ls_R_factor_all 0.046 _cod_database_code 1008123 _journal_paper_doi 10.1016/0022-4596(81)90159-6