#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/09/8100912.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_8100912
loop_
_publ_author_name
'Held, P.'
'Bohatý, L.'
_publ_section_title
;
Crystal structure of potassium samarium nitrate hydrate, K[Sm(NO₃)
₄(H₂O)₂]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              33
_journal_page_last               34
_journal_volume                  216
_journal_year                    2001
_chemical_formula_moiety         'K+, [Sm (NO3)4 (H2O)2]1-'
_chemical_formula_structural     'K [Sm (NO3)4 (H2O)2]'
_chemical_formula_sum            'H4 K N4 O14 Sm'
_chemical_formula_weight         473.51
_chemical_name_common            'Potassium samarium nitrate hydrate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7904(6)
_cell_length_b                   11.6050(4)
_cell_length_c                   7.9968(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1186.99(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.650
_refine_diff_density_rms         0.135
_cod_database_code               8100912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm Sm 0.705629(13) 0.832011(14) 0.87363(4) 0.02251(6) Uani 1 4 a d . . .
K K 0.52342(8) 0.66660(9) 0.41409(14) 0.0390(3) Uani 1 4 a d . . .
N1 N 0.6769(3) 0.5783(3) 0.8818(10) 0.0292(7) Uani 1 4 a d . . .
O11 O 0.6689(3) 0.4745(2) 0.8920(9) 0.0413(10) Uani 1 4 a d . . .
O12 O 0.6038(3) 0.6425(3) 0.8365(5) 0.0388(11) Uani 1 4 a d . . .
O13 O 0.7613(3) 0.6290(3) 0.9233(5) 0.0361(9) Uani 1 4 a d . . .
N2 N 0.6106(3) 0.8917(4) 0.1945(5) 0.0314(9) Uani 1 4 a d . . .
O21 O 0.5615(3) 0.9126(3) 0.3216(5) 0.0438(9) Uani 1 4 a d . . .
O22 O 0.6435(3) 0.9694(3) 0.0975(5) 0.0426(10) Uani 1 4 a d . . .
O23 O 0.6311(3) 0.7879(3) 0.1544(5) 0.0359(8) Uani 1 4 a d . . .
N3 N 0.7952(4) 0.7552(3) 0.5524(5) 0.0312(8) Uani 1 4 a d . . .
O31 O 0.8514(4) 0.7956(5) 0.6668(6) 0.0351(10) Uani 1 4 a d . . .
O32 O 0.8321(3) 0.7161(3) 0.4249(5) 0.0467(10) Uani 1 4 a d . . .
O33 O 0.6979(3) 0.7605(4) 0.5766(5) 0.0434(9) Uani 1 4 a d . . .
N4 N 0.9017(3) 0.9119(4) 0.0317(5) 0.0318(9) Uani 1 4 a d . . .
O41 O 0.8687(4) 0.8095(4) 0.0502(7) 0.0390(13) Uani 1 4 a d . . .
O42 O 0.8480(3) 0.9751(3) 0.9364(5) 0.0387(9) Uani 1 4 a d . . .
O43 O 0.9787(3) 0.9480(3) 0.1041(5) 0.0420(9) Uani 1 4 a d . . .
O1W O 0.6781(3) 0.0111(3) 0.7201(5) 0.0376(8) Uani 1 4 a d . . .
O2W O 0.5186(3) 0.8573(3) 0.8254(6) 0.0465(13) Uani 1 4 a d . . .
H21 H 0.475(5) 0.809(5) 0.835(9) 0.05(2) Uiso 1 4 a d . . .
H22 H 0.477(11) 0.927(10) 0.88(3) 0.26(7) Uiso 1 4 a d . . .
H11 H 0.688(6) 0.072(7) 0.784(10) 0.08(3) Uiso 1 4 a d . . .
H12 H 0.692(5) 0.034(5) 0.625(8) 0.036(16) Uiso 1 4 a d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm O1W 2.439(4) 1_565 ?
Sm O2W 2.441(4) . ?
Sm O23 2.493(4) 1_556 ?
Sm O13 2.493(3) . ?
Sm O42 2.515(3) . ?
Sm O33 2.518(4) . ?
Sm O22 2.526(4) 1_556 ?
Sm O31 2.528(5) . ?
Sm O41 2.532(5) 1_556 ?
Sm O12 2.573(3) . ?
Sm N2 2.922(4) 1_556 ?
Sm N3 2.951(4) . ?
K O42 2.771(3) 4_644 ?
K O32 2.801(4) 3_465 ?
K O33 2.803(4) . ?
K O23 2.862(4) . ?
K O43 2.870(4) 3_465 ?
K O43 2.958(4) 4_645 ?
K O11 2.961(4) 2_664 ?
K O21 2.989(4) . ?
K O31 3.020(5) 3_465 ?
K N4 3.246(4) 4_645 ?
K N3 3.251(4) 3_465 ?
K N2 3.340(4) . ?
N1 O11 1.211(4) . ?
N1 O12 1.250(5) . ?
N1 O13 1.273(5) . ?
O11 K 2.961(4) 2_665 ?
N2 O21 1.219(5) . ?
N2 O22 1.261(6) . ?
N2 O23 1.274(5) . ?
N2 Sm 2.922(4) 1_554 ?
O22 Sm 2.526(4) 1_554 ?
O23 Sm 2.493(4) 1_554 ?
N3 O32 1.212(5) . ?
N3 O31 1.254(6) . ?
N3 O33 1.261(5) . ?
N3 K 3.251(4) 3_565 ?
O31 K 3.020(5) 3_565 ?
O32 K 2.801(4) 3_565 ?
N4 O43 1.217(5) . ?
N4 O42 1.262(5) 1_554 ?
N4 O41 1.270(6) . ?
N4 Sm 2.958(4) 1_554 ?
N4 K 3.246(4) 4_654 ?
O41 Sm 2.532(5) 1_554 ?
O42 N4 1.262(5) 1_556 ?
O42 K 2.771(3) 4_655 ?
O43 K 2.870(4) 3_565 ?
O43 K 2.958(4) 4_654 ?
O1W Sm 2.439(4) 1_545 ?
O1W H11 0.88(8) . ?
O1W H12 0.83(6) . ?
O2W H21 0.80(6) . ?
O2W H22 1.05(15) . ?
