#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100423.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_7100423
loop_
_publ_author_name
'Kumar Biradha'
'Madhushree Sarkar'
_publ_section_title
;
Beta-sheet recognition in the non-interpenetrated and
interpenetrated two-dimensional coordination networks containing
cavities
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500666j
_journal_year                    2005
_chemical_formula_sum            'C31 H31 Cl9 Cu2 I2 N8 O4'
_chemical_formula_weight         1279.57
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6490(19)
_cell_length_b                   15.559(3)
_cell_length_c                   15.163(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2275.1(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.868
_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      'C 2/m'
_cod_database_code               7100423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.84273(7) -0.5000 -0.11329(4) 0.0629(3) Uani 1 2 d S . .
Cu1 Cu 0.89375(13) -0.5000 0.05677(7) 0.0611(4) Uani 1 2 d S . .
O1 O 0.9502(4) -0.2973(4) 0.3531(3) 0.0682(13) Uani 1 1 d . . .
N1 N 0.8065(6) -0.3910(3) 0.1118(3) 0.0572(13) Uani 1 1 d . . .
N2 N 0.7437(5) -0.2383(4) 0.3780(3) 0.0578(13) Uani 1 1 d . . .
H2 H 0.6631 -0.2259 0.3557 0.069 Uiso 1 1 calc R . .
C1 C 0.7832(6) -0.2961(4) 0.2345(4) 0.0475(13) Uani 1 1 d . . .
C2 C 0.8443(7) -0.3659(4) 0.1927(4) 0.0519(14) Uani 1 1 d . . .
H2A H 0.9145 -0.3960 0.2228 0.062 Uiso 1 1 calc R . .
C3 C 0.7083(8) -0.3437(5) 0.0681(4) 0.071(2) Uani 1 1 d . . .
H3 H 0.6814 -0.3592 0.0109 0.085 Uiso 1 1 calc R . .
C4 C 0.6476(9) -0.2738(6) 0.1054(4) 0.088(3) Uani 1 1 d . . .
H4 H 0.5792 -0.2434 0.0739 0.106 Uiso 1 1 calc R . .
C5 C 0.6870(7) -0.2482(5) 0.1888(4) 0.0637(17) Uani 1 1 d . . .
H5 H 0.6490 -0.1994 0.2137 0.076 Uiso 1 1 calc R . .
C6 C 0.8354(5) -0.2767(4) 0.3282(3) 0.0453(13) Uani 1 1 d . . .
C7 C 0.7765(7) -0.2167(5) 0.4699(4) 0.0618(17) Uani 1 1 d . . .
H7A H 0.7354 -0.1616 0.4837 0.074 Uiso 1 1 calc . . .
H7B H 0.8762 -0.2116 0.4788 0.074 Uiso 1 1 calc . . .
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
I1 Cu1 2.6085(13) . ?
I1 Cu1 2.6554(15) 5_745 ?
Cu1 N1 2.081(5) 6_545 ?
Cu1 N1 2.081(5) . ?
Cu1 I1 2.6554(15) 5_745 ?
Cu1 Cu1 2.722(3) 5_745 ?
O1 C6 1.202(7) . ?
N1 C2 1.326(7) . ?
N1 C3 1.355(8) . ?
N2 C6 1.326(7) . ?
N2 C7 1.458(8) . ?
C1 C5 1.361(8) . ?
C1 C2 1.399(8) . ?
C1 C6 1.521(8) . ?
C3 C4 1.367(10) . ?
C4 C5 1.367(9) . ?
C7 C7 1.483(15) 7_646 ?
