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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101439.cif $
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#
# 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.
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data_8101439
loop_
_publ_author_name
'Andrade, L. C. R. '
'Costa, M. M. R.'
'Paixão, J. A.'
'Agostinho Moreira, J.'
'Almeida, A.'
'Chaves, M. R.'
'Klöpperpieper, A.'
_publ_section_title
;
Crystal structure of betaine potassium iodide dihydrate, (C₅H₁₁NO₂)
₂KI · 2H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_page_last               84
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C5 N1 O2 H11, K 1+, I 1-, H2 O'
_chemical_formula_structural     '(C5 H11 N O2)2 K I . H2 O'
_chemical_formula_sum            'C10 H26 I K N2 O6'
_chemical_formula_weight         218.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.23(4)
_cell_angle_beta                 82.16(4)
_cell_angle_gamma                73.22(2)
_cell_formula_units_Z            2
_cell_length_a                   5.653(2)
_cell_length_b                   5.894(2)
_cell_length_c                   14.016(10)
_cell_measurement_temperature    293(2)
_cell_volume                     440.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.644
_refine_ls_R_factor_obs          0.0205
_refine_ls_wR_factor_obs         0.0497
_cod_database_code               8101439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.5000 0.5000 0.0000 0.03993(7) Uani 1 1 d S . .
K K 0.5000 0.5000 0.5000 0.04506(10) Uani 1 1 d S . .
O1 O 0.8284(3) 0.5803(3) 0.34812(10) 0.0566(3) Uani 1 2 d . . .
N N 0.9517(2) 0.94562(19) 0.20571(8) 0.0313(2) Uani 1 2 d . . .
C4 C 1.1386(2) 0.7616(2) 0.26242(10) 0.0359(3) Uani 1 2 d . . .
H4A H 1.2130 0.8449 0.2997 0.054 Uiso 1 2 calc R . .
H4B H 1.2693 0.6800 0.2165 0.054 Uiso 1 2 calc R . .
C5 C 1.0503(3) 0.5715(3) 0.33198(10) 0.0380(3) Uani 1 2 d . . .
C1 C 0.8378(3) 0.8291(3) 0.14267(11) 0.0410(3) Uani 1 2 d . . .
H1A H 0.9665 0.7316 0.1018 0.062 Uiso 1 2 calc R . .
H1B H 0.7285 0.9492 0.1033 0.062 Uiso 1 2 calc R . .
H1C H 0.7453 0.7316 0.1825 0.062 Uiso 1 2 calc R . .
C2 C 1.0895(3) 1.1027(3) 0.14245(12) 0.0460(3) Uani 1 2 d . . .
H2A H 0.9756 1.2237 0.1052 0.069 Uiso 1 2 calc R . .
H2B H 1.2153 1.0086 0.0995 0.069 Uiso 1 2 calc R . .
H2C H 1.1658 1.1762 0.1822 0.069 Uiso 1 2 calc R . .
C3 C 0.7514(3) 1.0969(3) 0.26936(13) 0.0492(4) Uani 1 2 d . . .
H3A H 0.8244 1.1714 0.3099 0.074 Uiso 1 2 calc R . .
H3B H 0.6588 0.9995 0.3090 0.074 Uiso 1 2 calc R . .
H3C H 0.6423 1.2173 0.2300 0.074 Uiso 1 2 calc R . .
O3 O 0.7477(5) 0.0040(3) 0.53446(13) 0.0822(5) Uani 1 2 d D . .
H31 H 0.797(7) -0.147(4) 0.567(2) 0.123 Uiso 1 2 d D . .
H32 H 0.660(6) -0.041(8) 0.495(3) 0.123 Uiso 1 2 d D . .
O2 O 1.2294(3) 0.4164(3) 0.36555(11) 0.0604(3) Uani 1 2 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
K O1 2.7126(19) 2_666 ?
K O1 2.7126(19) . ?
K O2 2.758(2) 1_455 ?
K O2 2.758(2) 2_766 ?
K O3 2.860(2) . ?
K O3 2.860(2) 2_666 ?
K H32 3.06(4) . ?
O1 C5 1.231(2) . ?
N C3 1.4932(19) . ?
N C1 1.4973(19) . ?
N C2 1.5022(19) . ?
N C4 1.5028(18) . ?
C4 C5 1.533(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O2 1.249(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O3 H31 0.928(19) . ?
O3 H32 0.899(18) . ?
O2 K 2.758(2) 1_655 ?
