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#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100174.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_8100174
loop_
_publ_author_name
'Wang, Yi-Fei'
'Lin, Feng'
'Pang, Wei-Qin'
_publ_section_title
;
Crystal structure of diethylenetriamine-penta[zinc(II),cobalt(II)] 
tetraphosphate, (C₄H₁₄N₃)(Zn~4.04~Co~0.96~)(PO₄)₄
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              387
_journal_page_last               388
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C4 H14 Co N3 O16 P4 Zn4'
_chemical_formula_weight         810.91
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 130.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.037(5)
_cell_length_b                   5.2070(10)
_cell_length_c                   17.893(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1921.9(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.803
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C4 H14 Co1 N3 O16 P4 Zn4'
_cod_database_code               8100174
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.26984(4) 0.31243(16) -0.03662(6) 0.0113(2) Uani 1 4 a d . . .
Zn2 Zn 0.39747(4) 0.70308(16) 0.05995(6) 0.0128(2) Uani 1 4 a d . . .
Zn3 Zn 0.54729(4) 0.27219(16) 0.22621(6) 0.0136(2) Uani 1 4 a d . . .
Zn4 Zn 0.64455(4) 0.78087(15) 0.35900(6) 0.0114(2) Uani 1 4 a d . . .
Zn5 Zn 0.65679(4) 0.37230(16) 0.63132(6) 0.0124(2) Uani 1 4 a d . . .
P1 P 0.40751(9) 0.2230(3) 0.16894(14) 0.0098(4) Uani 1 4 a d . . .
P2 P 0.54042(9) 0.7520(4) 0.12759(13) 0.0088(4) Uani 1 4 a d . . .
P3 P 0.65470(9) 0.2842(3) 0.45878(13) 0.0081(4) Uani 1 4 a d . . .
P4 P 0.75647(8) 0.3087(3) 0.85837(12) 0.0086(4) Uani 1 4 a d . . .
O1 O 0.3910(3) 0.2741(12) 0.2337(5) 0.0219(13) Uani 1 4 a d . . .
O2 O 0.4763(3) 0.3277(13) 0.2217(5) 0.0221(12) Uani 1 4 a d . . .
O3 O 0.4017(3) -0.0654(11) 0.1477(4) 0.0235(12) Uani 1 4 a d . . .
O4 O 0.3624(2) 0.3735(10) 0.0699(4) 0.0137(10) Uani 1 4 a d . . .
O5 O 0.5479(3) 1.0409(11) 0.1440(4) 0.0230(12) Uani 1 4 a d . . .
O6 O 0.4711(3) 0.6585(14) 0.0662(4) 0.0231(12) Uani 1 4 a d . . .
O7 O 0.5675(3) 0.6649(12) 0.0781(4) 0.0163(10) Uani 1 4 a d . . .
O8 O 0.5809(2) 0.6181(9) 0.2301(3) 0.0135(10) Uani 1 4 a d . . .
O9 O 0.6388(3) 0.1805(10) 0.5206(4) 0.0133(10) Uani 1 4 a d . . .
O10 O 0.6300(2) 0.5628(10) 0.4305(4) 0.0146(9) Uani 1 4 a d . . .
O11 O 0.7267(3) 0.2654(12) 0.5141(4) 0.0179(12) Uani 1 4 a d . . .
O12 O 0.6165(2) 0.1257(10) 0.3613(3) 0.0119(9) Uani 1 4 a d . . .
O13 O 0.7416(3) 0.5936(9) 0.8555(4) 0.0157(10) Uani 1 4 a d . . .
O14 O 0.7316(3) 0.1578(11) 0.9049(4) 0.0145(10) Uani 1 4 a d . . .
O15 O 0.8285(3) 0.2515(12) 0.9207(4) 0.0203(12) Uani 1 4 a d . . .
O16 O 0.7197(3) 0.2066(10) 0.7543(4) 0.0149(11) Uani 1 4 a d . . .
N1 N 1.0128(3) 0.9469(14) 0.9009(4) 0.0212(13) Uani 1 4 a d . . .
H5A H 1.0500 0.9357 0.9122 0.08(3) Uiso 1 4 a calc R . .
H5B H 1.0183 1.0462 0.9463 0.08(3) Uiso 1 4 a calc R . .
H5C H 0.9826 1.0150 0.8420 0.08(3) Uiso 1 4 a calc R . .
N2 N 0.8724(3) 0.7341(14) 0.7810(6) 0.0184(14) Uani 1 4 a d . . .
H7A H 0.8746 0.8906 0.7620 0.053(13) Uiso 1 4 a calc R . .
H7B H 0.8723 0.6158 0.7443 0.053(13) Uiso 1 4 a calc R . .
N3 N 0.6921(3) 0.7257(12) 0.6444(5) 0.0148(13) Uani 1 4 a d . . .
H6 H 0.6720 0.8591 0.6410 0.053(13) Uiso 1 4 a calc R . .
C1 C 0.9923(4) 0.6875(17) 0.9048(7) 0.0235(18) Uani 1 4 a d . . .
H1A H 1.0259 0.6124 0.9686 0.053(13) Uiso 1 4 a calc R . .
H1B H 0.9869 0.5794 0.8559 0.053(13) Uiso 1 4 a calc R . .
C2 C 0.9299(4) 0.6936(17) 0.8869(7) 0.0228(17) Uani 1 4 a d . . .
H2A H 0.9248 0.5329 0.9086 0.053(13) Uiso 1 4 a calc R . .
H2B H 0.9317 0.8309 0.9253 0.053(13) Uiso 1 4 a calc R . .
C3 C 0.8117(5) 0.712(2) 0.7664(8) 0.028(2) Uani 1 4 a d . . .
H3A H 0.8123 0.8382 0.8070 0.053(13) Uiso 1 4 a calc R . .
H3B H 0.8092 0.5430 0.7863 0.053(13) Uiso 1 4 a calc R . .
C4 C 0.7530(4) 0.7567(19) 0.6600(7) 0.0242(18) Uani 1 4 a d . . .
H4A H 0.7547 0.9285 0.6408 0.053(13) Uiso 1 4 a calc R . .
H4B H 0.7533 0.6351 0.6193 0.053(13) Uiso 1 4 a 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 O13 1.924(5) 3_444 ?
Zn1 O11 1.928(6) 4_454 ?
Zn1 O4 1.957(5) . ?
Zn1 O14 2.000(6) 3_454 ?
Zn2 O3 1.925(6) 1_565 ?
Zn2 O6 1.933(6) . ?
Zn2 O15 1.934(6) 3_454 ?
Zn2 O4 2.023(5) . ?
Zn3 O2 1.892(6) . ?
Zn3 O5 1.909(6) 1_545 ?
Zn3 O8 1.998(5) . ?
Zn3 O12 2.019(5) . ?
Zn4 O10 1.932(5) . ?
Zn4 O14 1.954(5) 2_564 ?
Zn4 O12 1.960(5) 1_565 ?
Zn4 O8 1.967(5) . ?
Zn5 O16 1.908(6) . ?
Zn5 O7 1.950(5) 2_565 ?
Zn5 O9 1.977(6) . ?
Zn5 N3 2.016(7) . ?
P1 O1 1.510(7) . ?
P1 O3 1.531(6) . ?
P1 O2 1.541(6) . ?
P1 O4 1.565(5) . ?
P2 O6 1.516(6) . ?
P2 O5 1.521(6) . ?
P2 O7 1.536(6) . ?
P2 O8 1.566(5) . ?
P3 O11 1.512(6) . ?
P3 O9 1.523(6) . ?
P3 O10 1.539(5) . ?
P3 O12 1.569(5) . ?
P4 O15 1.521(6) . ?
P4 O13 1.529(5) . ?
P4 O16 1.532(6) . ?
P4 O14 1.577(6) . ?
O3 Zn2 1.925(6) 1_545 ?
O5 Zn3 1.909(6) 1_565 ?
O7 Zn5 1.950(5) 2_564 ?
O11 Zn1 1.928(6) 4 ?
O12 Zn4 1.960(5) 1_545 ?
O13 Zn1 1.924(5) 3_556 ?
O14 Zn4 1.954(5) 2_565 ?
O14 Zn1 2.000(6) 3_546 ?
O15 Zn2 1.934(6) 3_546 ?
N1 C1 1.480(11) . ?
N1 H5A 0.8900 . ?
N1 H5B 0.8900 . ?
N1 H5C 0.8900 . ?
N2 C3 1.488(11) . ?
N2 C2 1.497(11) . ?
N2 H7A 0.9000 . ?
N2 H7B 0.9000 . ?
N3 C4 1.489(11) . ?
N3 H6 0.8600 . ?
C1 C2 1.500(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
