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#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/14/8101486.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_8101486
loop_
_publ_author_name
'Kolev, Tsonko'
'Glavcheva, Zornitza'
'Schürmann, Markus'
'Preut, Hans'
'Bleckmann, Paul'
'Radomirska, Valentina'
_publ_section_title
;
Crystal structure of R-(+)-1-phenylethylammonium hydrogensquarate 
monohydrate, C12H13NO4 · H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               192
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     'C12 H13 N O4, H2 O'
_chemical_formula_sum            'C12 H15 N O5'
_chemical_formula_weight         235.23
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.035(1)
_cell_length_b                   11.024(2)
_cell_length_c                   8.686(2)
_cell_measurement_temperature    293(2)
_cell_volume                     625.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.250
_refine_ls_R_factor_obs          0.0441
_refine_ls_wR_factor_obs         0.1161
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4277(3) 0.26989(13) 0.63319(18) 0.0426(4) Uani 1 d . . .
O2 O 0.5303(3) 0.25136(12) 1.03043(19) 0.0480(5) Uani 1 d . . .
O3 O 0.5350(3) 0.53593(13) 1.06051(18) 0.0434(4) Uani 1 d . . .
H3 H 0.501(7) 0.616(5) 1.027(6) 0.098(13) Uiso 1 d . . .
O4 O 0.4055(3) 0.56457(13) 0.66249(19) 0.0452(4) Uani 1 d . . .
O5 O 0.3829(3) 0.53631(18) 1.3441(2) 0.0504(4) Uani 1 d . . .
H5A H 0.394(4) 0.545(3) 0.442(4) 0.047(7) Uiso 1 d . . .
H5B H 0.420(6) 0.604(5) 1.324(5) 0.085(13) Uiso 1 d . . .
N1 N 0.6061(3) 0.32533(19) 1.3699(2) 0.0408(4) Uani 1 d . . .
H1A H 0.5482 0.2860 1.4306 0.061 Uiso 1 calc R . .
H1B H 0.5711 0.2898 1.2712 0.061 Uiso 1 calc R . .
H1C H 0.5633 0.4020 1.3566 0.061 Uiso 1 calc R . .
C1 C 0.4515(3) 0.34295(16) 0.7453(2) 0.0309(4) Uani 1 d . . .
C2 C 0.5006(3) 0.33488(17) 0.9259(2) 0.0324(4) Uani 1 d . . .
C3 C 0.4992(3) 0.46345(16) 0.9355(2) 0.0309(4) Uani 1 d . . .
C4 C 0.4432(3) 0.47828(15) 0.7586(2) 0.0312(4) Uani 1 d . . .
C11 C 0.8964(3) 0.3788(2) 1.6269(3) 0.0433(5) Uani 1 d . . .
C12 C 0.9634(5) 0.3067(3) 1.7656(4) 0.0646(8) Uani 1 d . . .
H12 H 0.9674 0.2228 1.7551 0.097 Uiso 1 calc R . .
C13 C 1.0257(6) 0.3600(6) 1.9227(4) 0.0913(15) Uani 1 d . . .
H13 H 1.0740 0.3112 2.0168 0.137 Uiso 1 calc R . .
C14 C 1.0167(6) 0.4797(6) 1.9397(4) 0.0919(16) Uani 1 d . . .
H14 H 1.0567 0.5136 2.0451 0.138 Uiso 1 calc R . .
C15 C 0.9494(6) 0.5524(4) 1.8037(5) 0.0909(13) Uani 1 d . . .
H15 H 0.9442 0.6359 1.8163 0.136 Uiso 1 calc R . .
C16 C 0.8883(5) 0.5024(3) 1.6457(4) 0.0612(7) Uani 1 d . . .
H16 H 0.8419 0.5524 1.5528 0.092 Uiso 1 calc R . .
C17 C 0.9314(4) 0.3827(4) 1.3473(3) 0.0677(8) Uani 1 d . . .
H17A H 0.8860 0.3430 1.2413 0.102 Uiso 1 calc R . .
H17B H 1.0778 0.3768 1.3990 0.102 Uiso 1 calc R . .
H17C H 0.8920 0.4666 1.3324 0.102 Uiso 1 calc R . .
C18 C 0.8342(3) 0.3223(2) 1.4565(3) 0.0447(5) Uani 1 d . . .
H18 H 0.8774 0.2371 1.4707 0.067 Uiso 1 calc R . .
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
O1 C1 1.226(2) . ?
O2 C2 1.255(2) . ?
O3 C3 1.295(2) . ?
O4 C4 1.228(2) . ?
N1 C18 1.498(3) . ?
C1 C2 1.478(3) . ?
C1 C4 1.499(2) . ?
C2 C3 1.420(2) . ?
C3 C4 1.446(3) . ?
C11 C12 1.372(4) . ?
C11 C16 1.375(4) . ?
C11 C18 1.513(3) . ?
C12 C13 1.399(5) . ?
C13 C14 1.332(8) . ?
C14 C15 1.358(7) . ?
C15 C16 1.390(4) . ?
C17 C18 1.514(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653853
