#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100338.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_7100338
loop_
_publ_author_name
'Jarrod F. Eubank'
'Rosa D. Walsh'
'Mohamed Eddaoudi'
_publ_section_title
;
Terminal co-ligand directed synthesis of a neutral, non-interpenetrated
(10,3)-a metal-organic framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417013j
_journal_year                    2005
_chemical_formula_sum            'C17 H13 Cu N3 O4'
_chemical_formula_weight         386.84
_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                 93.690(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0877(10)
_cell_length_b                   11.5960(11)
_cell_length_c                   14.6823(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1713.9(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.499
_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               7100338
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 0.01700(4) 0.82837(3) 0.22667(3) 0.01617(12) Uani 1 1 d . . .
O1 O -0.1801(2) 0.83754(17) 0.24170(15) 0.0194(5) Uani 1 1 d . . .
O2 O 0.1885(2) 0.90451(17) 0.21827(15) 0.0201(5) Uani 1 1 d . . .
O3 O -0.1205(2) 1.02128(18) 0.25913(17) 0.0267(6) Uani 1 1 d . . .
O4 O 0.3248(2) 0.75352(17) 0.20490(16) 0.0238(5) Uani 1 1 d . . .
N1 N 0.0465(3) 0.8277(2) 0.36585(18) 0.0220(6) Uani 1 1 d . . .
N2 N -0.0129(3) 0.8316(2) 0.08856(18) 0.0196(6) Uani 1 1 d . . .
N3 N 0.0059(3) 0.6300(2) 0.22393(18) 0.0193(6) Uani 1 1 d . . .
C1 C 0.3019(3) 0.8558(3) 0.2188(2) 0.0151(6) Uani 1 1 d . . .
C2 C 0.1267(4) 0.9032(3) 0.4106(2) 0.0336(9) Uani 1 1 d . . .
H2 H 0.1773 0.9547 0.3764 0.040 Uiso 1 1 calc R . .
C3 C 0.1390(5) 0.9092(4) 0.5051(3) 0.0469(12) Uani 1 1 d . . .
H3 H 0.1987 0.9627 0.5347 0.056 Uiso 1 1 calc R . .
C4 C 0.0646(5) 0.8374(3) 0.5555(3) 0.0452(11) Uani 1 1 d . . .
H4 H 0.0702 0.8416 0.6202 0.054 Uiso 1 1 calc R . .
C5 C -0.0178(5) 0.7596(4) 0.5105(3) 0.0458(11) Uani 1 1 d . . .
H5 H -0.0702 0.7081 0.5435 0.055 Uiso 1 1 calc R . .
C6 C -0.0235(4) 0.7575(3) 0.4165(2) 0.0351(9) Uani 1 1 d . . .
H6 H -0.0807 0.7028 0.3859 0.042 Uiso 1 1 calc R . .
C7 C -0.2053(3) 0.9450(3) 0.2541(2) 0.0178(7) Uani 1 1 d . . .
C8 C -0.1187(3) 0.5899(2) 0.2224(2) 0.0183(7) Uani 1 1 d . . .
H8 H -0.1892 0.6424 0.2080 0.022 Uiso 1 1 calc R . .
C9 C -0.1510(3) 0.4764(2) 0.2405(2) 0.0154(6) Uani 1 1 d . . .
C10 C -0.0477(3) 0.3986(3) 0.2593(2) 0.0180(7) Uani 1 1 d . . .
H10 H -0.0660 0.3198 0.2711 0.022 Uiso 1 1 calc R . .
C11 C 0.0823(3) 0.4378(2) 0.2608(2) 0.0160(7) Uani 1 1 d . . .
C12 C 0.1038(3) 0.5545(2) 0.2429(2) 0.0172(7) Uani 1 1 d . . .
H12 H 0.1928 0.5816 0.2444 0.021 Uiso 1 1 calc R . .
C13 C -0.1169(4) 0.8818(3) 0.0434(3) 0.0324(9) Uani 1 1 d . . .
H13 H -0.1852 0.9138 0.0772 0.039 Uiso 1 1 calc R . .
C14 C -0.1283(4) 0.8886(3) -0.0508(3) 0.0403(10) Uani 1 1 d . . .
H14 H -0.2033 0.9254 -0.0805 0.048 Uiso 1 1 calc R . .
C15 C -0.0326(4) 0.8429(3) -0.1012(3) 0.0385(10) Uani 1 1 d . . .
H15 H -0.0394 0.8478 -0.1660 0.046 Uiso 1 1 calc R . .
C16 C 0.0745(4) 0.7891(4) -0.0559(3) 0.0408(10) Uani 1 1 d . . .
H16 H 0.1429 0.7556 -0.0887 0.049 Uiso 1 1 calc R . .
C17 C 0.0797(4) 0.7854(3) 0.0384(2) 0.0305(8) Uani 1 1 d . . .
H17 H 0.1532 0.7478 0.0694 0.037 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 O2 1.953(2) . ?
Cu1 O1 2.017(2) . ?
Cu1 N2 2.031(3) . ?
Cu1 N1 2.046(3) . ?
Cu1 N3 2.303(3) . ?
O1 C7 1.287(3) . ?
O2 C1 1.275(3) . ?
O3 C7 1.229(4) . ?
O4 C1 1.228(3) . ?
N1 C2 1.335(4) . ?
N1 C6 1.336(4) . ?
N2 C13 1.337(4) . ?
N2 C17 1.338(4) . ?
N3 C12 1.336(4) . ?
N3 C8 1.339(4) . ?
C1 C11 1.521(4) 2 ?
C2 C3 1.387(5) . ?
C3 C4 1.369(6) . ?
C4 C5 1.368(5) . ?
C5 C6 1.378(5) . ?
C7 C9 1.502(4) 2_455 ?
C8 C9 1.385(4) . ?
C9 C10 1.393(4) . ?
C9 C7 1.502(4) 2_445 ?
C10 C11 1.386(4) . ?
C11 C12 1.398(4) . ?
C11 C1 1.521(4) 2_545 ?
C13 C14 1.383(5) . ?
C14 C15 1.361(6) . ?
C15 C16 1.380(5) . ?
C16 C17 1.384(5) . ?
