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#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300253.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_4300253
loop_
_publ_author_name
'Fan, Jian'
'Slebodnick, Carla'
'Troya, Diego'
'Angel, Ross'
'Hanson, Brian E.'
_publ_section_title
;
 Five New Zinc Phosphite Structures: Tertiary Building Blocks
 in the Construction of Hybrid Materials
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2719
_journal_page_last               2727
_journal_paper_doi               10.1021/ic048204u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C4 H7 N2 O3 P Zn'
_chemical_formula_sum            'C4 H7 N2 O3 P Zn'
_chemical_formula_weight         227.46
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2488(5)
_cell_length_b                   9.6411(8)
_cell_length_c                   14.5214(13)
_cell_measurement_temperature    100(2)
_cell_volume                     734.84(11)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.056
_cod_duplicate_entry             4300772
_cod_database_code               4300253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.45685(5) 1.61317(2) -0.076595(16) 0.00917(8) Uani 1 1 d . . .
P1 P 1.45884(11) 1.73011(6) 0.12900(4) 0.00861(10) Uani 1 1 d . . .
H10 H 1.369(6) 1.669(3) 0.2037(19) 0.010(7) Uiso 1 1 d . . .
O1 O 1.4096(3) 1.62059(17) 0.05574(12) 0.0140(3) Uani 1 1 d . . .
O2 O 1.3072(3) 1.86260(17) 0.11497(13) 0.0146(3) Uani 1 1 d . . .
O3 O 1.7395(3) 1.76073(17) 0.14452(11) 0.0120(3) Uani 1 1 d . . .
N1 N 1.3604(4) 1.41542(19) -0.10503(13) 0.0106(4) Uani 1 1 d . . .
N2 N 1.3722(4) 1.1945(2) -0.14083(13) 0.0108(3) Uani 1 1 d . . .
C1 C 1.4623(6) 1.0619(2) -0.17773(16) 0.0167(4) Uani 1 1 d . . .
H1A H 1.6276 1.0753 -0.2078 0.025 Uiso 1 1 calc R . .
H1B H 1.3391 1.0266 -0.2227 0.025 Uiso 1 1 calc R . .
H1C H 1.4805 0.9949 -0.1274 0.025 Uiso 1 1 calc R . .
C2 C 1.4939(4) 1.3158(2) -0.14548(14) 0.0107(4) Uani 1 1 d . . .
H2A H 1.6550 1.3291 -0.1740 0.013 Uiso 1 1 calc R . .
C3 C 1.1395(4) 1.3531(2) -0.07338(15) 0.0123(4) Uani 1 1 d . . .
H3A H 1.0049 1.3988 -0.0419 0.015 Uiso 1 1 calc R . .
C4 C 1.1470(4) 1.2152(2) -0.09489(15) 0.0130(4) Uani 1 1 d . . .
H4A H 1.0215 1.1474 -0.0809 0.016 Uiso 1 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
Zn1 O2 1.9357(16) 4_585 ?
Zn1 O3 1.9371(16) 4_485 ?
Zn1 O1 1.9389(17) . ?
Zn1 N1 2.0153(19) . ?
P1 O2 1.5187(17) . ?
P1 O3 1.5192(17) . ?
P1 O1 1.5210(17) . ?
P1 H10 1.32(3) . ?
O2 Zn1 1.9357(16) 4_485 ?
O3 Zn1 1.9371(16) 4_585 ?
N1 C2 1.326(3) . ?
N1 C3 1.384(3) . ?
N2 C2 1.334(3) . ?
N2 C4 1.372(3) . ?
N2 C1 1.465(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9500 . ?
C3 C4 1.366(3) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
