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#$Date: 2015-03-19 15:49:41 +0200 (Thu, 19 Mar 2015) $
#$Revision: 134155 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/02/8100244.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_8100244
loop_
_publ_author_name
'Bujici, T. Mary'
'Wang, Xiao-Tai'
'Li, Shou-Jian'
'Zheng, Chong'
_publ_section_title
;
Crystal structure of Co(II)/Zn(II) coordination polymers supported 
by 1,3-bis(4-pyridyl)propane, {[Co(ClO₄)₂(C₁₃H₁₄N₂)₂] 
· 2C₆H₆}ₙ and {[Zn(ClO₄)₂(C₁₃H₁₄N₂)₂] 
· 2C₆H₆}ₙ
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              148
_journal_page_last               150
_journal_paper_doi               10.1524/ncrs.2003.218.jg.148
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural
'[[Co(NO3)2 (C13 H14 N2)2] &#x00B7; 2C6 H6]n~.'
_chemical_formula_sum            'C38 H40 Cl2 Co N4 O8'
_chemical_formula_weight         810.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.216(4)
_cell_angle_beta                 90.116(4)
_cell_angle_gamma                110.499(4)
_cell_formula_units_Z            1
_cell_length_a                   9.142(2)
_cell_length_b                   10.582(3)
_cell_length_c                   11.491(3)
_cell_measurement_temperature    293(2)
_cell_volume                     967.5(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.391
_cod_depositor_comments
;
Changed '_atom_site_symmetry_multiplicity' tag to 
'_atom_site_site_symmetry_multiplicity'. Added missing 
'_atom_site_Wyckoff_symbol' tag and missing values in 
the '_atom_site' loop after consulting the original paper.

Antanas Vaitkus,
2015-03-19
;
_cod_database_code               8100244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.5000 0.5000 0.5000 0.0430(3) Uani 1 1 h d S . .
C01 C 0.6684(9) 0.0776(10) 0.8808(16) 0.139(4) Uani 1 2 i d . . .
H01 H 0.6247 -0.0212 0.8661 0.14(3) Uiso 1 2 i calc R . .
C02 C 0.7150(10) 0.1779(15) 0.9986(11) 0.115(3) Uani 1 2 i d . . .
H02 H 0.6995 0.1456 1.0650 0.31(9) Uiso 1 2 i calc R . .
C03 C 0.7809(11) 0.3179(13) 1.0245(11) 0.118(3) Uani 1 2 i d . . .
H03 H 0.8131 0.3822 1.1072 0.7(3) Uiso 1 2 i calc R . .
C05 C 0.7539(10) 0.2798(13) 0.8107(10) 0.118(3) Uani 1 2 i d . . .
H05 H 0.7653 0.3213 0.7503 0.11(2) Uiso 1 2 i calc R . .
C04 C 0.8007(11) 0.3662(12) 0.9338(11) 0.118(3) Uani 1 2 i d . . .
H04 H 0.8499 0.4658 0.9542 0.27(8) Uiso 1 2 i calc R . .
C06 C 0.6895(10) 0.1310(15) 0.7755(10) 0.146(4) Uani 1 2 i d . . .
H06 H 0.6613 0.0685 0.6920 0.18(4) Uiso 1 2 i calc R . .
C1 C 0.0739(6) 0.0234(4) 0.7169(4) 0.0528(11) Uani 1 2 i d . . .
H1A H 0.0708 -0.0739 0.6719 0.056(13) Uiso 1 2 i calc R . .
H1B H -0.0339 0.0193 0.7162 0.034(10) Uiso 1 2 i calc R . .
C2 C 0.1499(6) 0.0763(5) 0.8524(4) 0.0543(11) Uani 1 2 i d . . .
H2A H 0.2560 0.0762 0.8529 0.079(17) Uiso 1 2 i calc R . .
H2B H 0.0899 0.0096 0.8910 0.054(12) Uiso 1 2 i calc R . .
C3 C 0.1569(6) 0.2295(5) 0.9297(4) 0.0577(12) Uani 1 2 i d . . .
H3A H 0.2149 0.2954 0.8899 0.085(18) Uiso 1 2 i calc R . .
H3B H 0.0505 0.2287 0.9300 0.059(13) Uiso 1 2 i calc R . .
N11 N 0.3421(4) 0.3261(4) 0.5520(3) 0.0482(9) Uani 1 2 i d . . .
C12 C 0.1944(5) 0.3093(5) 0.5715(4) 0.0546(11) Uani 1 2 i d . . .
H12 H 0.1506 0.3678 0.5518 0.041(11) Uiso 1 2 i calc R . .
C13 C 0.1026(5) 0.2097(5) 0.6195(4) 0.0550(12) Uani 1 2 i d . . .
H13 H -0.0007 0.2018 0.6301 0.068(15) Uiso 1 2 i calc R . .
C14 C 0.1628(5) 0.1215(4) 0.6518(4) 0.0467(10) Uani 1 2 i d . . .
C15 C 0.3158(6) 0.1371(5) 0.6286(5) 0.0637(13) Uani 1 2 i d . . .
H15 H 0.3614 0.0784 0.6459 0.086(18) Uiso 1 2 i calc R . .
C16 C 0.4006(6) 0.2385(6) 0.5805(5) 0.0655(14) Uani 1 2 i d . . .
H16 H 0.5034 0.2469 0.5670 0.085(17) Uiso 1 2 i calc R . .
N21 N 0.6182(4) 0.6002(4) 0.6888(3) 0.0481(9) Uani 1 2 i d . . .
C22 C 0.5364(6) 0.6200(6) 0.7857(4) 0.0636(13) Uani 1 2 i d . . .
H22 H 0.4282 0.5951 0.7695 0.045(11) Uiso 1 2 i calc R . .
C23 C 0.6057(6) 0.6755(6) 0.9081(4) 0.0667(14) Uani 1 2 i d . . .
H23 H 0.5440 0.6869 0.9723 0.091(18) Uiso 1 2 i calc R . .
C24 C 0.7662(5) 0.7145(5) 0.9369(4) 0.0514(11) Uani 1 2 i d . . .
C25 C 0.8500(5) 0.6965(5) 0.8370(4) 0.0558(12) Uani 1 2 i d . . .
H25 H 0.9588 0.7235 0.8508 0.067(14) Uiso 1 2 i calc R . .
C26 C 0.7719(5) 0.6381(5) 0.7157(4) 0.0545(11) Uani 1 2 i d . . .
H26 H 0.8308 0.6249 0.6498 0.069(15) Uiso 1 2 i calc R . .
Cl Cl 0.24947(13) 0.70362(12) 0.59484(11) 0.0585(4) Uani 1 2 i d . . .
O1 O 0.3269(4) 0.6044(4) 0.5496(4) 0.0764(11) Uani 1 2 i d . . .
O2 O 0.2014(9) 0.7368(8) 0.4993(6) 0.154(2) Uani 1 2 i d . . .
O3 O 0.1300(7) 0.6515(7) 0.6573(7) 0.155(3) Uani 1 2 i d . . .
O4 O 0.3603(8) 0.8336(6) 0.6785(6) 0.161(3) Uani 1 2 i 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
Co N21 2.144(3) . ?
Co N21 2.144(3) 2_666 ?
Co N11 2.174(4) 2_666 ?
Co N11 2.174(4) . ?
Co O1 2.201(3) 2_666 ?
Co O1 2.201(3) . ?
C01 C02 1.352(14) . ?
C01 C06 1.490(15) . ?
C02 C03 1.311(13) . ?
C03 C04 1.297(12) . ?
C05 C04 1.359(13) . ?
C05 C06 1.378(14) . ?
C1 C14 1.499(6) . ?
C1 C2 1.530(6) . ?
C2 C3 1.534(6) . ?
C3 C24 1.506(6) 2_667 ?
N11 C12 1.329(5) . ?
N11 C16 1.346(6) . ?
C12 C13 1.380(6) . ?
C13 C14 1.382(7) . ?
C14 C15 1.387(6) . ?
C15 C16 1.373(7) . ?
N21 C26 1.323(6) . ?
N21 C22 1.340(6) . ?
C22 C23 1.375(7) . ?
C23 C24 1.382(7) . ?
C24 C25 1.377(6) . ?
C24 C3 1.506(6) 2_667 ?
C25 C26 1.388(6) . ?
Cl O3 1.367(5) . ?
Cl O2 1.376(5) . ?
Cl O4 1.396(5) . ?
Cl O1 1.420(3) . ?
