#------------------------------------------------------------------------------
#$Date: 2018-08-26 19:36:40 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300255.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_4300255
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         'C7 H8 N2 O3 P Zn'
_chemical_formula_sum            'C7 H8 N2 O3 P Zn'
_chemical_formula_weight         264.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.166(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2732(13)
_cell_length_b                   8.8605(9)
_cell_length_c                   9.9607(11)
_cell_measurement_temperature    100(2)
_cell_volume                     933.94(18)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.881
_cod_duplicate_entry             4300774
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45815(4) 0.70096(5) 0.06627(5) 0.0159(3) Uani 1 1 d . . .
P1 P 0.37076(10) 0.56322(12) -0.23882(10) 0.0154(4) Uani 1 1 d . . .
H1 H 0.2771 0.4635 -0.2918 0.019 Uiso 1 1 d R . .
O3 O 0.3420(3) 0.6485(4) -0.1207(3) 0.0215(7) Uani 1 1 d . . .
N1 N 0.6189(4) 0.7965(3) 0.0667(4) 0.0190(8) Uani 1 1 d . . .
N2 N 0.7851(3) 0.9419(4) 0.1299(4) 0.0199(8) Uani 1 1 d . . .
C1 C 0.6682(4) 0.9246(5) 0.1296(4) 0.0188(9) Uani 1 1 d . . .
H1A H 0.6257 0.9947 0.1693 0.023 Uiso 1 1 calc R . .
C2 C 0.7107(4) 0.7294(5) 0.0238(5) 0.0222(10) Uani 1 1 d . . .
H2A H 0.7019 0.6363 -0.0259 0.027 Uiso 1 1 calc R . .
C3 C 0.8150(5) 0.8177(5) 0.0639(5) 0.0206(10) Uani 1 1 d . . .
H3A H 0.8927 0.7983 0.0497 0.025 Uiso 1 1 calc R . .
C4 C 0.8699(4) 1.0672(5) 0.1992(5) 0.0238(10) Uani 1 1 d . . .
H4A H 0.8201 1.1610 0.1898 0.029 Uiso 1 1 calc R . .
H4B H 0.9322 1.0831 0.1506 0.029 Uiso 1 1 calc R . .
C5 C 0.9387(4) 1.0340(5) 0.3557(5) 0.0221(9) Uani 1 1 d . . .
C6 C 0.8912(4) 1.0883(5) 0.4586(5) 0.0243(10) Uani 1 1 d . . .
H6A H 0.8171 1.1489 0.4308 0.029 Uiso 1 1 calc R . .
C7 C 1.0477(4) 0.9465(5) 0.3988(5) 0.0219(10) Uani 1 1 d . . .
H7A H 1.0807 0.9099 0.3292 0.026 Uiso 1 1 calc R . .
O2 O 0.3593(3) 0.8381(4) 0.1336(3) 0.0217(7) Uani 1 1 d . . .
O1 O 0.5034(3) 0.5202(3) 0.1833(3) 0.0200(7) Uani 1 1 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
Zn1 O2 1.918(3) . ?
Zn1 O3 1.928(3) . ?
Zn1 O1 1.943(3) . ?
Zn1 N1 1.999(4) . ?
P1 O2 1.511(3) 4_575 ?
P1 O1 1.524(3) 3_665 ?
P1 O3 1.524(3) . ?
P1 H1 1.3374 . ?
N1 C1 1.323(5) . ?
N1 C2 1.382(6) . ?
N2 C1 1.326(5) . ?
N2 C3 1.381(5) . ?
N2 C4 1.472(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.353(7) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.389(6) . ?
C5 C6 1.396(6) . ?
C6 C7 1.383(7) 3_776 ?
C6 H6A 0.9500 . ?
C7 C6 1.383(7) 3_776 ?
C7 H7A 0.9500 . ?
O2 P1 1.511(3) 4_576 ?
O1 P1 1.524(3) 3_665 ?
