#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:31:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100346.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_7100346
loop_
_publ_author_name
'Frieder Jaekle'
'Arnold Rheingold'
'Anand Sundararaman'
'Lev N. Zakharov'
_publ_section_title
;
Competition of Cuprophilic and p-Stacking Interactions
in the Formation of Supramolecular Stacks from Organocopper Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b417532h
_journal_year                    2005
_chemical_formula_sum            'C22 H8 Cu2 F10 N2'
_chemical_formula_weight         617.38
_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                 92.567(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2876(18)
_cell_length_b                   5.0328(10)
_cell_length_c                   22.316(4)
_cell_measurement_temperature    219(2)
_cell_volume                     1042.1(4)
_diffrn_ambient_temperature      219(2)
_exptl_crystal_density_diffrn    1.968
_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               7100346
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 0.82583(3) 0.24684(4) 0.117126(13) 0.04476(14) Uani 1 1 d . . .
F2 F 1.0596(2) -0.1336(4) 0.06724(6) 0.0719(5) Uani 1 1 d . . .
F3 F 1.20888(17) -0.5266(4) 0.12255(8) 0.0790(5) Uani 1 1 d . . .
F4 F 1.16507(16) -0.6435(3) 0.23855(7) 0.0659(5) Uani 1 1 d . . .
F5 F 0.97801(18) -0.3518(3) 0.30077(6) 0.0625(4) Uani 1 1 d . . .
F6 F 0.83252(15) 0.0478(3) 0.24791(6) 0.0561(4) Uani 1 1 d . . .
N1 N 0.7126(2) 0.5137(3) 0.07715(8) 0.0406(4) Uani 1 1 d . . .
C1 C 0.9365(2) -0.0258(4) 0.15484(9) 0.0358(5) Uani 1 1 d . . .
C2 C 1.0348(3) -0.1796(5) 0.12621(10) 0.0430(5) Uani 1 1 d . . .
C3 C 1.1124(2) -0.3845(5) 0.15269(11) 0.0457(5) Uani 1 1 d . . .
C4 C 1.0918(2) -0.4440(4) 0.21118(11) 0.0422(5) Uani 1 1 d . . .
C5 C 0.9962(3) -0.2972(4) 0.24255(10) 0.0392(5) Uani 1 1 d . . .
C6 C 0.9226(2) -0.0937(4) 0.21384(9) 0.0354(5) Uani 1 1 d . . .
C7 C 0.7395(3) 0.5890(5) 0.02194(11) 0.0565(7) Uani 1 1 d . . .
H7A H 0.8169 0.5087 0.0031 0.068 Uiso 1 1 calc R . .
C8 C 0.6602(3) 0.7787(5) -0.00929(12) 0.0552(7) Uani 1 1 d . . .
H8A H 0.6848 0.8262 -0.0483 0.066 Uiso 1 1 calc R . .
C9 C 0.5450(2) 0.8990(4) 0.01626(8) 0.0326(4) Uani 1 1 d . . .
C10 C 0.5191(3) 0.8219(5) 0.07426(11) 0.0518(6) Uani 1 1 d . . .
H10A H 0.4427 0.8992 0.0943 0.062 Uiso 1 1 calc R . .
C11 C 0.6038(3) 0.6338(6) 0.10261(11) 0.0560(7) Uani 1 1 d . . .
H11A H 0.5840 0.5873 0.1422 0.067 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 C1 1.890(2) . ?
Cu1 N1 1.9028(17) . ?
F2 C2 1.366(3) . ?
F3 C3 1.349(3) . ?
F4 C4 1.344(2) . ?
F5 C5 1.346(3) . ?
F6 C6 1.357(2) . ?
N1 C7 1.324(3) . ?
N1 C11 1.327(3) . ?
C1 C6 1.372(3) . ?
C1 C2 1.376(3) . ?
C2 C3 1.376(4) . ?
C3 C4 1.361(3) . ?
C4 C5 1.371(3) . ?
C5 C6 1.374(3) . ?
C7 C8 1.376(3) . ?
C8 C9 1.375(3) . ?
C9 C10 1.383(3) . ?
C9 C9 1.485(4) 3_675 ?
C10 C11 1.368(4) . ?
