#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300419.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_4300419
loop_
_publ_author_name
'Yi-Long Lu'
'Jing-Yun Wu'
'Ming-Che Chan'
'Sheng-Ming Huang'
'Chia-Shiang Lin'
'Te-Wei Chiu'
'Yen-Hsiang Liu'
'Yuh-Sheng Wen'
'Chuen-Her Ueng'
'Tsung-Mei Chin'
'Chen-Hsiung Hung'
'Kuang-Lieh Lu'
_publ_section_title
;
Influence of water content on the self-assembly of
metal-organic frameworks based on pyridine-3,5-dicarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0512577
_journal_year                    2006
_chemical_formula_sum            'C19 H21 Cu N3 O6'
_chemical_formula_weight         450.93
_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                 100.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7642(16)
_cell_length_b                   19.750(3)
_cell_length_c                   11.4116(16)
_cell_measurement_temperature    273(2)
_cell_volume                     1942.2(5)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.542
_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               4300419
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
Cu1 Cu 0.29720(5) 0.11302(2) 0.79739(4) 0.02058(17) Uani 1 1 d . . .
N1 N 0.5673(4) -0.14405(17) 1.0121(3) 0.0237(7) Uani 1 1 d . . .
O1 O 0.3966(4) -0.33638(15) 0.9011(3) 0.0328(7) Uani 1 1 d . . .
O2 O 0.2737(4) -0.29317(14) 0.7303(3) 0.0275(6) Uani 1 1 d . . .
O3 O 0.3758(3) 0.02058(14) 0.8285(3) 0.0252(6) Uani 1 1 d . . .
O4 O 0.2515(4) -0.03991(15) 0.6742(3) 0.0304(7) Uani 1 1 d . . .
O81 O 0.7534(10) 0.8653(4) 0.7466(7) 0.121(3) Uani 1 1 d . . .
H81 H 0.8424 0.8649 0.7337 0.182 Uiso 1 1 calc R . .
O91 O 0.9995(6) 0.8669(3) 0.6400(4) 0.0708(13) Uani 1 1 d . . .
C1 C 0.5166(5) -0.20596(19) 0.9748(4) 0.0239(8) Uani 1 1 d . . .
H1 H 0.5531 -0.2431 1.0218 0.029 Uiso 1 1 calc R . .
C2 C 0.4124(5) -0.21717(19) 0.8696(4) 0.0233(8) Uani 1 1 d . . .
C3 C 0.3552(5) -0.1618(2) 0.8006(3) 0.0232(8) Uani 1 1 d . . .
H3 H 0.2848 -0.1679 0.7299 0.028 Uiso 1 1 calc R . .
C4 C 0.4040(5) -0.09742(19) 0.8381(3) 0.0215(8) Uani 1 1 d . . .
C5 C 0.5134(5) -0.0913(2) 0.9422(3) 0.0233(8) Uani 1 1 d . . .
H5 H 0.5514 -0.0484 0.9647 0.028 Uiso 1 1 calc R . .
C6 C 0.3590(5) -0.2881(2) 0.8336(4) 0.0241(8) Uani 1 1 d . . .
C7 C 0.3367(5) -0.0345(2) 0.7726(4) 0.0228(8) Uani 1 1 d . . .
N11 N 0.0977(3) 0.09030(14) 0.8515(3) 0.0282(8) Uani 1 1 d G . .
C11 C -0.0018(4) 0.04224(16) 0.7899(3) 0.0482(14) Uani 1 1 d G . .
H11 H 0.0250 0.0201 0.7246 0.058 Uiso 1 1 calc R . .
C12 C -0.1413(4) 0.02727(19) 0.8258(4) 0.074(2) Uani 1 1 d G . .
H12 H -0.2078 -0.0049 0.7846 0.088 Uiso 1 1 calc R . .
C13 C -0.1813(4) 0.0604(2) 0.9234(5) 0.075(2) Uani 1 1 d G . .
H13 H -0.2746 0.0504 0.9474 0.090 Uiso 1 1 calc R . .
C14 C -0.0818(5) 0.1084(2) 0.9850(4) 0.068(2) Uani 1 1 d G . .
H14 H -0.1086 0.1306 1.0503 0.082 Uiso 1 1 calc R . .
C15 C 0.0577(4) 0.12340(17) 0.9491(3) 0.0478(13) Uani 1 1 d G . .
H15 H 0.1242 0.1556 0.9903 0.057 Uiso 1 1 calc R . .
N21 N 0.4672(4) 0.13177(16) 0.7051(3) 0.0353(9) Uani 1 1 d G . .
C21 C 0.4968(6) 0.08456(18) 0.6217(4) 0.077(3) Uani 1 1 d G . .
H21 H 0.4373 0.0454 0.6085 0.093 Uiso 1 1 calc R . .
C22 C 0.6153(8) 0.0959(3) 0.5580(6) 0.132(5) Uani 1 1 d G . .
H22 H 0.6351 0.0643 0.5022 0.158 Uiso 1 1 calc R . .
C23 C 0.7043(7) 0.1545(3) 0.5777(6) 0.126(5) Uani 1 1 d G . .
H23 H 0.7836 0.1621 0.5351 0.151 Uiso 1 1 calc R . .
C24 C 0.6747(6) 0.2017(2) 0.6611(5) 0.084(3) Uani 1 1 d G . .
H24 H 0.7342 0.2409 0.6743 0.101 Uiso 1 1 calc R . .
C25 C 0.5562(5) 0.19034(16) 0.7248(3) 0.0463(13) Uani 1 1 d G . .
H25 H 0.5364 0.2219 0.7806 0.056 Uiso 1 1 calc R . .
C81 C 0.620(2) 0.7893(9) 0.5934(16) 0.188(7) Uani 1 1 d . . .
H81A H 0.5474 0.7869 0.5197 0.282 Uiso 1 1 calc R . .
H81B H 0.5810 0.7643 0.6537 0.282 Uiso 1 1 calc R . .
H81C H 0.7176 0.7703 0.5827 0.282 Uiso 1 1 calc R . .
C82 C 0.6461(18) 0.8701(10) 0.6355(13) 0.168(7) Uani 1 1 d . . .
H82A H 0.6896 0.8962 0.5775 0.202 Uiso 1 1 calc R . .
H82B H 0.5492 0.8907 0.6465 0.202 Uiso 1 1 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
Cu1 O3 1.961(3) . ?
Cu1 O2 1.961(3) 2_556 ?
Cu1 N11 2.008(2) . ?
Cu1 N21 2.010(2) . ?
Cu1 N1 2.361(3) 3_657 ?
N1 C1 1.343(5) . ?
N1 C5 1.344(5) . ?
N1 Cu1 2.361(3) 3_657 ?
O1 C6 1.233(5) . ?
O2 C6 1.280(5) . ?
O2 Cu1 1.961(3) 2_546 ?
O3 C7 1.275(5) . ?
O4 C7 1.235(5) . ?
O81 C82 1.438(16) . ?
C1 C2 1.388(6) . ?
C2 C3 1.387(6) . ?
C2 C6 1.509(5) . ?
C3 C4 1.385(6) . ?
C4 C5 1.389(6) . ?
C4 C7 1.514(5) . ?
N11 C11 1.3900 . ?
N11 C15 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
N21 C21 1.3900 . ?
N21 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C81 C82 1.67(2) . ?
