#------------------------------------------------------------------------------
#$Date: 2017-01-30 15:47:17 +0200 (Mon, 30 Jan 2017) $
#$Revision: 191093 $
#$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
'Ribár, B.'
'Kapor, A.'
'Scott, B.'
'Willett, R. D.'
_publ_section_title
;
 Reinvestigation of the structure of
 [Y(H₂O)₅(NO₃)₂][Y(H₂O)₂(NO₃)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_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-30

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_database_code               2001970
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Y(1) Y .1357(2) .0 .5000 .0285(4) 0
Y(2) Y .0 .3708(2) .2500 .0237(4) 0
N(3) N .0867(16) -.2334(13) .4392(7) .051(4) 0
N(4) N .1287(13) .4053(11) .3822(6) .035(3) 0
N(5) N .0 .6268(16) .2500 .042(5) 0
N(6) N .0 .1064(17) .2500 .043(5) 0
O(7) O .1973(13) -.1650(10) .4265(6) .053(3) 0
O(8) O .0601(17) -.3211(12) .4039(6) .082(5) 0
O(9) O .0110(13) -.1998(11) .4875(6) .064(3) 0
O(10) O -.0093(11) .4082(9) .3703(5) .050(3) 0
O(11) O .1726(12) .4200(12) .4383(5) .055(4) 0
O(12) O .2024(12) .3846(13) .3333(5) .057(4) 0
O(14) O .0 .7428(12) .2500 .056(5) 0
O(15) O .1096(12) .5699(9) .2394(8) .070(4) 0
O(16) O .0389(11) .1710(9) .2998(5) .040(3) 0
O(17) O .0 -.0020(16) .2500 .086(7) 0
OW(1) O .2253(12) -.1108(10) .5928(5) .048(3) 2
OW(2) O -.0497(12) -.0139(15) .5800(6) .077(4) 2
OW(3) O .2229(10) .3205(10) .2063(5) .039(3) 2
OW(4) O .3895(13) .0 .5000 .036(3) 2
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)
