
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BIPSEA
_audit_creation_date 2013-11-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BIPSEA
_database_code_depnum_ccdc_archive 'CCDC 940988'
_chemical_formula_sum 'C14 H30 Cu2 I4 N2'
_chemical_formula_moiety
;
C14 H30 N2 2+,2(Cu1 I2 1-)n
;
_journal_coden_Cambridge 208
_journal_volume 207
_journal_year 2013
_journal_page_first 152
_journal_name_full 'J.Solid State Chem. '
loop_
_publ_author_name
"Jin-Jing Zhao"
"Xiao Zhang"
"Yan-Ning Wang"
"Hong-Li Jia"
"Jie-Hui Yu"
"Ji-Qing Xu"
_chemical_name_systematic
;
catena-[1,1,1',1'-tetramethyl-4,4'-bipiperidinium bis(bis(μ₂-iodo)-copper)]
;
_cell_volume   1123.058
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 2.546
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0233
_refine_ls_wR_factor_gt 0.0233
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n n m'
_symmetry_Int_Tables_number 58
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2-x,1/2+y,1/2-z
4 1/2+x,1/2-y,1/2-z
5 -x,-y,-z
6 x,y,-z
7 -1/2+x,-1/2-y,-1/2+z
8 -1/2-x,-1/2+y,-1/2+z
_cell_length_a 9.5536(19)
_cell_length_b 16.534(3)
_cell_length_c 7.1098(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cu 1.32
I 1.40
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.50000 0.00000 0.25124(10)
I1 I 0.29657(3) 0.01772(2) 0.00000
I2 I 0.46284(4) -0.121599(19) 0.50000
N1 N 0.4244(5) -0.2802(2) 0.00000
C1 C 0.4019(4) -0.3326(2) -0.1743(5)
H1 H 0.30400 -0.34800 -0.18150
H2 H 0.42390 -0.30120 -0.28560
C2 C 0.4909(4) -0.4080(2) -0.1723(5)
H3 H 0.58900 -0.39290 -0.17020
H4 H 0.47400 -0.43880 -0.28620
C3 C 0.4581(5) -0.4610(3) 0.00000
H5 H 0.35810 -0.47420 0.00000
C4 C 0.3155(7) -0.2143(3) 0.00000
H6 H 0.22390 -0.23820 0.00000
H7 H 0.32660 -0.18140 -0.11020
C5 C 0.5648(7) -0.2421(3) 0.00000
H8 H 0.63540 -0.28350 0.00000
H9 H 0.57510 -0.20910 0.11020
H10? H 0.32660 -0.18140 -0.11020
H11? H 0.57510 -0.20910 0.11020
Cu1D Cu 0.50000 0.00000 -0.25124(10)
Cu1D* Cu 0.50000 0.00000 0.74876(10)
I1A I 0.70343(3) -0.01772(2) 0.00000
I2A I 0.53716(4) 0.121599(19) 0.50000
N1A N 0.5756(5) -0.7198(2) 0.00000
C1A C 0.5981(4) -0.6674(2) -0.1743(5)
H1A H 0.69600 -0.65200 -0.18150
H2A H 0.57610 -0.69880 -0.28560
C2A C 0.5091(4) -0.5920(2) -0.1723(5)
H3A H 0.41100 -0.60710 -0.17020
H4A H 0.52600 -0.56120 -0.28620
C3A C 0.5419(5) -0.5390(3) 0.00000
H5A H 0.64190 -0.52580 0.00000
C4A C 0.6845(7) -0.7857(3) 0.00000
H6A H 0.77610 -0.76180 0.00000
H7A H 0.67340 -0.81860 -0.11020
C5A C 0.4352(7) -0.7579(3) 0.00000
H8A H 0.36460 -0.71650 0.00000
H9A H 0.42490 -0.79090 0.11020
C1D C 0.5981(4) -0.6674(2) 0.1743(5)
H1D H 0.69600 -0.65200 0.18150
H2D H 0.57610 -0.69880 0.28560
C2D C 0.5091(4) -0.5920(2) 0.1723(5)
H3D H 0.41100 -0.60710 0.17020
H4D H 0.52600 -0.56120 0.28620
H7D H 0.67340 -0.81860 0.11020
H9D H 0.42490 -0.79090 -0.11020
C1E C 0.4019(4) -0.3326(2) 0.1743(5)
H1E H 0.30400 -0.34800 0.18150
H2E H 0.42390 -0.30120 0.28560
C2E C 0.4909(4) -0.4080(2) 0.1723(5)
H3E H 0.58900 -0.39290 0.17020
H4E H 0.47400 -0.43880 0.28620
H7E H 0.32660 -0.18140 0.11020
H9E H 0.57510 -0.20910 -0.11020
#END
