#------------------------------------------------------------------------------
#$Date: 2018-08-26 19:36:40 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300257.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_4300257
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         'C14 H16 N4 O6 P2 Zn2'
_chemical_formula_sum            'C14 H16 N4 O6 P2 Zn2'
_chemical_formula_weight         528.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.866(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6613(5)
_cell_length_b                   16.3179(11)
_cell_length_c                   14.5275(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1813.9(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.937
_cod_duplicate_entry             4300776
_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/n'
_cod_database_code               4300257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.75274(3) 0.679177(12) 0.680962(13) 0.01024(6) Uani 1 1 d . . .
Zn2 Zn 0.74220(3) 0.483630(12) 0.451542(13) 0.00987(5) Uani 1 1 d . . .
P1 P 0.92225(6) 0.49905(3) 0.65890(3) 0.00984(9) Uani 1 1 d . . .
P2 P 0.53697(6) 0.64527(3) 0.50602(3) 0.00974(9) Uani 1 1 d . . .
O4 O 0.61741(18) 0.58610(8) 0.44032(9) 0.0158(3) Uani 1 1 d . . .
O6 O 0.67043(17) 0.70200(8) 0.55475(9) 0.0136(2) Uani 1 1 d . . .
O2 O 0.84989(17) 0.45841(8) 0.57140(9) 0.0159(3) Uani 1 1 d . . .
O1 O 0.80909(17) 0.56552(8) 0.69733(9) 0.0171(3) Uani 1 1 d . . .
N12 N 0.3374(2) 0.68659(9) 0.84996(10) 0.0112(3) Uani 1 1 d . . .
C12 C 0.4303(2) 0.65920(11) 0.78073(12) 0.0128(3) Uani 1 1 d . . .
H12A H 0.3986 0.6136 0.7429 0.015 Uiso 1 1 calc R . .
C5 C 0.3099(3) 0.50697(12) 1.08038(13) 0.0176(4) Uani 1 1 d . . .
H5A H 0.3569 0.5100 1.1420 0.021 Uiso 1 1 calc R . .
N11 N 0.5726(2) 0.70430(9) 0.77199(10) 0.0125(3) Uani 1 1 d . . .
N32 N 0.3041(2) 0.31858(9) 0.84862(11) 0.0127(3) Uani 1 1 d . . .
C4 C 0.2704(2) 0.43093(12) 1.04124(13) 0.0151(3) Uani 1 1 d . . .
H4A H 0.2923 0.3824 1.0760 0.018 Uiso 1 1 calc R . .
C31 C 0.1598(2) 0.34442(11) 0.90583(14) 0.0162(4) Uani 1 1 d . . .
H31A H 0.1417 0.3025 0.9537 0.019 Uiso 1 1 calc R . .
H31B H 0.0506 0.3488 0.8667 0.019 Uiso 1 1 calc R . .
C11 C 0.1758(2) 0.64968(11) 0.88207(13) 0.0137(3) Uani 1 1 d . . .
H11A H 0.0981 0.6353 0.8280 0.016 Uiso 1 1 calc R . .
H11B H 0.1143 0.6905 0.9191 0.016 Uiso 1 1 calc R . .
C13 C 0.5678(2) 0.76397(11) 0.83974(12) 0.0132(3) Uani 1 1 d . . .
H13A H 0.6527 0.8057 0.8505 0.016 Uiso 1 1 calc R . .
C1 C 0.2107(2) 0.57395(11) 0.93945(12) 0.0116(3) Uani 1 1 d . . .
C2 C 0.1689(2) 0.49755(11) 0.90161(12) 0.0117(3) Uani 1 1 d . . .
H2A H 0.1188 0.4945 0.8406 0.014 Uiso 1 1 calc R . .
C14 C 0.4233(2) 0.75342(11) 0.88806(13) 0.0139(3) Uani 1 1 d . . .
H14A H 0.3880 0.7857 0.9383 0.017 Uiso 1 1 calc R . .
C6 C 0.2811(2) 0.57812(12) 1.03018(13) 0.0154(4) Uani 1 1 d . . .
H6A H 0.3091 0.6298 1.0572 0.018 Uiso 1 1 calc R . .
C33 C 0.5076(3) 0.32058(11) 0.74952(12) 0.0155(4) Uani 1 1 d . . .
H33A H 0.5772 0.3358 0.7000 0.019 Uiso 1 1 calc R . .
C34 C 0.3622(3) 0.36061(12) 0.77438(13) 0.0164(4) Uani 1 1 d . . .
H34A H 0.3112 0.4080 0.7462 0.020 Uiso 1 1 calc R . .
C3 C 0.1990(2) 0.42572(11) 0.95132(12) 0.0122(3) Uani 1 1 d . . .
C32 C 0.4125(2) 0.25506(11) 0.86575(13) 0.0141(3) Uani 1 1 d . . .
H32A H 0.3996 0.2161 0.9135 0.017 Uiso 1 1 calc R . .
O5 O 0.41761(17) 0.60765(8) 0.57432(9) 0.0162(3) Uani 1 1 d . . .
O3 O 1.11097(17) 0.52636(9) 0.65296(9) 0.0195(3) Uani 1 1 d . . .
N31 N 0.5394(2) 0.25402(9) 0.80731(10) 0.0136(3) Uani 1 1 d . . .
H1 H 0.922(2) 0.4409(12) 0.7249(13) 0.005(5) Uiso 1 1 d . . .
H2 H 0.436(3) 0.6942(13) 0.4524(15) 0.011(5) Uiso 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 O1 1.9163(13) . ?
Zn1 O6 1.9449(13) . ?
Zn1 N11 2.0009(15) . ?
Zn1 N31 2.0074(15) 2_656 ?
Zn2 O4 1.9290(13) . ?
Zn2 O2 1.9335(13) . ?
Zn2 O3 1.9410(13) 3_766 ?
Zn2 O5 1.9527(13) 3_666 ?
P1 O1 1.5127(13) . ?
P1 O2 1.5141(13) . ?
P1 O3 1.5195(14) . ?
P1 H1 1.35(2) . ?
P2 O4 1.5106(13) . ?
P2 O5 1.5128(14) . ?
P2 O6 1.5267(13) . ?
P2 H2 1.34(2) . ?
N12 C12 1.338(2) . ?
N12 C14 1.376(2) . ?
N12 C11 1.473(2) . ?
C12 N11 1.327(2) . ?
C12 H12A 0.9500 . ?
C5 C6 1.383(3) . ?
C5 C4 1.392(3) . ?
C5 H5A 0.9500 . ?
N11 C13 1.386(2) . ?
N32 C32 1.344(2) . ?
N32 C34 1.371(2) . ?
N32 C31 1.478(2) . ?
C4 C3 1.394(2) . ?
C4 H4A 0.9500 . ?
C31 C3 1.506(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C11 C1 1.507(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.351(3) . ?
C13 H13A 0.9500 . ?
C1 C2 1.393(2) . ?
C1 C6 1.401(2) . ?
C2 C3 1.390(2) . ?
C2 H2A 0.9500 . ?
C14 H14A 0.9500 . ?
C6 H6A 0.9500 . ?
C33 C34 1.356(3) . ?
C33 N31 1.387(2) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C32 N31 1.323(2) . ?
C32 H32A 0.9500 . ?
O5 Zn2 1.9527(13) 3_666 ?
O3 Zn2 1.9410(13) 3_766 ?
N31 Zn1 2.0074(15) 2_646 ?
