#------------------------------------------------------------------------------
#$Date: 2018-08-26 19:36:40 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/02/4300256.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_4300256
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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.285(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8713(9)
_cell_length_b                   10.1001(7)
_cell_length_c                   18.2501(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2003.9(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.753
_cod_duplicate_entry             4300775
_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_Hall     '-P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4300256
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 -0.46600(4) 0.60683(4) 0.70731(2) 0.01846(12) Uani 1 1 d . . .
Zn2 Zn -0.39086(4) 0.33271(4) 0.55871(2) 0.01746(12) Uani 1 1 d . . .
P2 P -0.63976(9) 0.49714(9) 0.57810(5) 0.0190(2) Uani 1 1 d . . .
O4 O -0.5645(2) 0.3746(2) 0.56311(14) 0.0218(6) Uani 1 1 d . . .
O6 O -0.5720(3) 0.6006(3) 0.62295(14) 0.0315(7) Uani 1 1 d . . .
O2 O -0.3124(2) 0.3678(2) 0.65264(13) 0.0193(6) Uani 1 1 d . . .
N12 N -0.3235(3) -0.0243(3) 0.45849(16) 0.0190(7) Uani 1 1 d . . .
O3 O -0.4445(3) 0.4387(2) 0.75815(14) 0.0244(6) Uani 1 1 d . . .
C13 C -0.3812(4) 0.0294(4) 0.5685(2) 0.0215(8) Uani 1 1 d . . .
H13A H -0.4066 0.0240 0.6181 0.026 Uiso 1 1 calc R . .
N32 N 0.1600(3) 0.1535(4) 0.29227(19) 0.0317(8) Uani 1 1 d . . .
C11 C -0.2918(3) -0.0998(4) 0.3923(2) 0.0184(8) Uani 1 1 d . . .
H11A H -0.3288 -0.0559 0.3490 0.022 Uiso 1 1 calc R . .
H11B H -0.3273 -0.1898 0.3959 0.022 Uiso 1 1 calc R . .
N11 N -0.3652(3) 0.1453(3) 0.52933(17) 0.0208(7) Uani 1 1 d . . .
C1 C -0.1550(3) -0.1107(4) 0.3816(2) 0.0196(8) Uani 1 1 d . . .
C34 C 0.1165(4) 0.2449(4) 0.3413(2) 0.0333(10) Uani 1 1 d . . .
H34A H 0.0379 0.2454 0.3639 0.040 Uiso 1 1 calc R . .
C12 C -0.3313(4) 0.1085(4) 0.4630(2) 0.0210(8) Uani 1 1 d . . .
H12A H -0.3146 0.1677 0.4238 0.025 Uiso 1 1 calc R . .
C2 C -0.0964(4) -0.0355(4) 0.3286(2) 0.0235(8) Uani 1 1 d . . .
H2A H -0.1444 0.0220 0.2989 0.028 Uiso 1 1 calc R . .
C33 C 0.2071(4) 0.3337(4) 0.3511(2) 0.0326(10) Uani 1 1 d . . .
H33A H 0.2025 0.4097 0.3817 0.039 Uiso 1 1 calc R . .
C14 C -0.3551(4) -0.0751(4) 0.5248(2) 0.0235(9) Uani 1 1 d . . .
H14A H -0.3583 -0.1660 0.5379 0.028 Uiso 1 1 calc R . .
C6 C -0.0848(4) -0.1989(5) 0.4228(3) 0.0429(12) Uani 1 1 d . . .
H6A H -0.1223 -0.2516 0.4595 0.051 Uiso 1 1 calc R . .
C32 C 0.2747(4) 0.1887(4) 0.2751(2) 0.0293(10) Uani 1 1 d . . .
H32A H 0.3259 0.1414 0.2421 0.035 Uiso 1 1 calc R . .
C31 C 0.0894(5) 0.0430(5) 0.2600(2) 0.0441(13) Uani 1 1 d . . .
H31A H 0.1453 -0.0131 0.2307 0.053 Uiso 1 1 calc R . .
H31B H 0.0256 0.0790 0.2266 0.053 Uiso 1 1 calc R . .
C3 C 0.0286(4) -0.0409(4) 0.3175(2) 0.0320(10) Uani 1 1 d . . .
C5 C 0.0416(5) -0.2092(5) 0.4096(3) 0.0545(15) Uani 1 1 d . . .
H5A H 0.0897 -0.2710 0.4365 0.065 Uiso 1 1 calc R . .
C4 C 0.0965(5) -0.1300(5) 0.3575(3) 0.0500(14) Uani 1 1 d . . .
H4A H 0.1825 -0.1372 0.3493 0.060 Uiso 1 1 calc R . .
P1 P -0.37125(9) 0.32659(9) 0.72442(5) 0.0173(2) Uani 1 1 d . . .
O1 O -0.4448(2) 0.2002(2) 0.71676(13) 0.0210(6) Uani 1 1 d . . .
O5 O -0.6977(2) 0.5575(3) 0.51027(13) 0.0217(6) Uani 1 1 d . . .
N31 N 0.3077(3) 0.2979(3) 0.30997(17) 0.0241(7) Uani 1 1 d . . .
H1 H -0.2829 0.2944 0.7704 0.029 Uiso 1 1 d R . .
H2 H -0.727(3) 0.452(4) 0.6212(19) 0.019(10) Uiso 1 1 d . . .
O1W O 0.0544(13) -0.4214(17) 0.5506(9) 0.145(9) Uani 0.436(18) 1 d P . .
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 O6 1.920(3) . ?
Zn1 O1 1.940(2) 2_456 ?
Zn1 O3 1.948(3) . ?
Zn1 N31 1.998(3) 3_566 ?
Zn2 O4 1.937(3) . ?
Zn2 O5 1.937(3) 3_466 ?
Zn2 O2 1.943(3) . ?
Zn2 N11 1.987(3) . ?
P2 O4 1.510(3) . ?
P2 O5 1.514(3) . ?
P2 O6 1.516(3) . ?
P2 H2 1.32(4) . ?
O2 P1 1.519(3) . ?
N12 C12 1.347(4) . ?
N12 C14 1.360(5) . ?
N12 C11 1.472(4) . ?
O3 P1 1.517(3) . ?
C13 C14 1.354(5) . ?
C13 N11 1.383(5) . ?
C13 H13A 0.9500 . ?
N32 C32 1.335(5) . ?
N32 C34 1.372(5) . ?
N32 C31 1.476(6) . ?
C11 C1 1.505(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N11 C12 1.320(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.391(6) . ?
C34 C33 1.344(6) . ?
C34 H34A 0.9500 . ?
C12 H12A 0.9500 . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9500 . ?
C33 N31 1.378(5) . ?
C33 H33A 0.9500 . ?
C14 H14A 0.9500 . ?
C6 C5 1.399(7) . ?
C6 H6A 0.9500 . ?
C32 N31 1.322(5) . ?
C32 H32A 0.9500 . ?
C31 C3 1.504(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C3 C4 1.372(7) . ?
C5 C4 1.380(7) . ?
C5 H5A 0.9500 . ?
C4 H4A 0.9500 . ?
P1 O1 1.513(3) . ?
P1 H1 1.3133 . ?
O1 Zn1 1.940(2) 2_446 ?
O5 Zn2 1.937(2) 3_466 ?
N31 Zn1 1.998(3) 3_566 ?
