#------------------------------------------------------------------------------ #$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/19/2001970.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_2001970 loop_ _publ_author_name 'Rib\'ar, B.' 'Kapor, A.' 'Scott, B.' 'Willett, R. D.' _publ_section_title ; Reinvestigation of the structure of [Y(H~2~O)~5~(NO~3~)~2~][Y(H~2~O)~2~(NO~3~)~4~] ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 314 _journal_page_last 316 _journal_paper_doi 10.1107/S0108270192005687 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'H14 N6 O25 Y2' _chemical_formula_weight 675.94 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.295(2) _cell_length_b 11.029(3) _cell_length_c 20.010(4) _cell_volume 2051.3(8) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 5.788 _exptl_crystal_density_diffrn 2.188 _exptl_crystal_F_000 1336 _cod_data_source_file ka1002.cif _cod_data_source_block ka1002_structure_1_of_1 _cod_database_code 2001970 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Y(1) .1357(2) .0 .5000 .0285(4) Y(2) .0 .3708(2) .2500 .0237(4) N(3) .0867(16) -.2334(13) .4392(7) .051(4) N(4) .1287(13) .4053(11) .3822(6) .035(3) N(5) .0 .6268(16) .2500 .042(5) N(6) .0 .1064(17) .2500 .043(5) O(7) .1973(13) -.1650(10) .4265(6) .053(3) O(8) .0601(17) -.3211(12) .4039(6) .082(5) O(9) .0110(13) -.1998(11) .4875(6) .064(3) O(10) -.0093(11) .4082(9) .3703(5) .050(3) O(11) .1726(12) .4200(12) .4383(5) .055(4) O(12) .2024(12) .3846(13) .3333(5) .057(4) O(14) .0 .7428(12) .2500 .056(5) O(15) .1096(12) .5699(9) .2394(8) .070(4) O(16) .0389(11) .1710(9) .2998(5) .040(3) O(17) .0 -.0020(16) .2500 .086(7) OW(1) .2253(12) -.1108(10) .5928(5) .048(3) OW(2) -.0497(12) -.0139(15) .5800(6) .077(4) OW(3) .2229(10) .3205(10) .2063(5) .039(3) OW(4) .3895(13) .0 .5000 .036(3) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O(9) Y(1) O(7) 52.0(4) OW(1) Y(1) O(7) 90.3(4) OW(1) Y(1) O(9) 77.7(4) OW(2) Y(1) O(7) 122.6(4) OW(2) Y(1) O(9) 70.9(4) OW(2) Y(1) OW(1) 72.0(4) OW(4) Y(1) O(7) 76.2(3) OW(4) Y(1) O(9) 117.6(3) OW(4) Y(1) OW(1) 69.5(3) OW(4) Y(1) OW(2) 137.1(4) O(12) Y(2) O(10) 50.5(4) O(15) Y(2) O(10) 87.0(4) O(15) Y(2) O(12) 71.9(4) O(16) Y(2) O(10) 75.9(3) O(16) Y(2) O(12) 71.0(4) O(16) Y(2) O(15) 142.0(4) OW(3) Y(2) O(10) 116.4(3) OW(3) Y(2) O(12) 66.2(4) OW(3) Y(2) O(15) 79.0(4) OW(3) Y(2) O(16) 78.8(3) O(7) N(3) O(9) 115.1(13) O(7) N(3) O(8) 120.4(14) O(8) N(3) O(9) 124.5(15) O(10) N(4) O(12) 114.3(12) O(11) N(4) O(12) 125.7(13) O(10) N(4) O(11) 120.0(12) O(15) N(5) O(15A) 118.0(12) O(14) N(5) O(15) 121.1(11) O(14) N(5) O(15A) 120.9(11) O(16) N(6) O(16A) 112.3(11) O(16) N(6) O(17) 123.9(11) O(17) N(6) O(16A) 123.8(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Y(1) O(7) 2.409(11) Y(1) O(9) 2.502(12) Y(1) OW(1) 2.374(10) Y(1) OW(2) 2.357(12) Y(1) OW(4) 2.359(12) Y(2) O(10) 2.444(10) Y(2) O(12) 2.518(11) Y(2) O(15) 2.430(10) Y(2) O(16) 2.445(10) Y(2) OW(3) 2.316(10) N(3) O(7) 1.300(19) N(3) O(8) 1.223(19) N(3) O(9) 1.252(19) N(4) O(10) 1.305(16) N(4) O(11) 1.205(16) N(4) O(12) 1.216(16) N(5) O(14) 1.28(2) N(5) O(15) 1.215(14) N(6) O(16) 1.277(14) N(6) O(17) 1.20(3)