#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:01:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179045 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300768.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_4300768
loop_
_publ_author_name
'Shengming Liu'
'Christine E. Plecnik'
'Edward A. Meyers'
'Sheldon G. Shore'
_publ_section_title
;
Two Distinct Ln(III)-Cu(I) Cyanide Extended Arrays: Structures and
Synthetic Methodology for Inclusion and Layer Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              282
_journal_page_last               292
_journal_paper_doi               10.1021/ic040113+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C17 H28 Cu2 Er N9 O4'
_chemical_formula_weight         716.82
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.168(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0351(10)
_cell_length_b                   17.9369(10)
_cell_length_c                   16.3204(10)
_cell_measurement_temperature    200(2)
_cell_volume                     2634.2(4)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.808
_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'
_cod_database_code               4300768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Er1 Er 0.20786(4) 1.706044(19) -0.44882(2) 0.02126(10) Uani 1 1 d . . .
Er2 Er -0.59723(4) 1.191989(19) -0.03328(2) 0.02500(11) Uani 1 1 d . C .
Cu1 Cu 0.00772(12) 1.43461(6) -0.34809(6) 0.0282(3) Uani 1 1 d . . .
Cu2 Cu -0.22370(12) 1.42154(6) -0.08377(6) 0.0295(3) Uani 1 1 d . . .
Cu3 Cu -0.24180(12) 1.77812(7) -0.26453(7) 0.0358(3) Uani 1 1 d . . .
Cu4 Cu 0.37237(14) 1.55086(7) -0.71178(7) 0.0367(3) Uani 1 1 d . . .
N1A N -0.0158(9) 1.7270(5) -0.3813(5) 0.045(2) Uani 1 1 d . . .
C1A C -0.1056(10) 1.7429(6) -0.3389(6) 0.038(2) Uani 1 1 d . . .
N1B N -0.3940(9) 1.2799(5) -0.0493(5) 0.051(2) Uani 1 1 d . . .
C1B C -0.3202(10) 1.3300(5) -0.0610(6) 0.036(2) Uani 1 1 d . . .
N1C N -0.6723(9) 1.0705(4) 0.0118(5) 0.0327(19) Uani 1 1 d . . .
C1C C -0.2861(10) 1.5149(6) -0.0368(6) 0.032(2) Uani 1 1 d . . .
N1D N -0.4938(10) 1.1130(5) -0.1317(5) 0.051(2) Uani 1 1 d . . .
C1D C -0.4485(12) 1.0886(5) -0.1896(6) 0.042(3) Uani 1 1 d . . .
N1E N -0.2899(11) 1.8858(6) -0.2794(5) 0.060(3) Uani 1 1 d . . .
C1E C 0.3158(13) 1.4483(6) -0.7143(6) 0.044(3) Uani 1 1 d . . .
N1F N -0.6431(10) 1.2158(5) 0.1087(5) 0.056(2) Uani 1 1 d . . .
C1F C -0.3201(12) 1.7376(6) -0.1705(6) 0.044(3) Uani 1 1 d . . .
N1G N 0.1517(8) 1.5813(5) -0.3953(5) 0.038(2) Uani 1 1 d . . .
C1G C 0.1073(9) 1.5243(5) -0.3763(5) 0.027(2) Uani 1 1 d . . .
N1H N 0.3134(9) 1.6431(6) -0.5614(6) 0.053(2) Uani 1 1 d . . .
C1H C 0.3427(10) 1.6085(6) -0.6166(6) 0.036(2) Uani 1 1 d . . .
N1I N 0.1154(8) 1.8092(4) -0.5359(5) 0.037(2) Uani 1 1 d . . .
C1I C 0.0699(11) 1.8568(5) -0.5801(6) 0.035(2) Uani 1 1 d . . .
NIJ N -0.0859(10) 1.4234(5) -0.1715(6) 0.052(2) Uani 1 1 d . . .
C1J C -0.0327(10) 1.4247(5) -0.2334(5) 0.025(2) Uani 1 1 d . . .
O11 O 0.0067(7) 1.6558(4) -0.5397(4) 0.0481(18) Uani 1 1 d . . .
C11 C -0.0251(17) 1.5916(8) -0.5606(7) 0.078(4) Uani 1 1 d . . .
H11 H 0.0413 1.5524 -0.5433 0.094 Uiso 1 1 calc . . .
N11 N -0.148(2) 1.5756(12) -0.6060(7) 0.165(9) Uani 1 1 d . . .
C11A C -0.249(2) 1.616(3) -0.6347(15) 0.35(4) Uani 1 1 d . . .
H11A H -0.3282 1.5854 -0.6626 0.523 Uiso 1 1 calc . . .
H11B H -0.2112 1.6507 -0.6742 0.523 Uiso 1 1 calc . . .
H11C H -0.2890 1.6443 -0.5902 0.523 Uiso 1 1 calc . . .
C11B C -0.168(5) 1.4910(19) -0.6246(13) 0.32(3) Uani 1 1 d . . .
H11D H -0.0848 1.4633 -0.5965 0.486 Uiso 1 1 calc . . .
H11E H -0.1701 1.4827 -0.6841 0.486 Uiso 1 1 calc . . .
H11F H -0.2614 1.4737 -0.6050 0.486 Uiso 1 1 calc . . .
O12 O 0.4076(9) 1.7840(6) -0.4736(5) 0.103(4) Uani 1 1 d . . .
C12 C 0.5000(17) 1.8169(10) -0.4758(6) 0.104(7) Uani 1 1 d . A .
H12 H 0.5333 1.8125 -0.4191 0.125 Uiso 1 1 calc . . .
N12 N 0.6007(9) 1.8572(5) -0.4935(5) 0.057(3) Uani 1 1 d . . .
C12A C 0.531(3) 1.9369(13) -0.4882(13) 0.051(10) Uiso 0.50(4) 1 d P A 1
C12' C 0.654(5) 1.930(2) -0.4925(19) 0.102(14) Uiso 0.50(4) 1 d P A 2
C12B C 0.740(2) 1.842(2) -0.5063(17) 0.38(3) Uani 1 1 d . A .
O13 O 0.2577(9) 1.7781(7) -0.3347(6) 0.130(5) Uani 1 1 d . . .
C13 C 0.3265(11) 1.8115(6) -0.2854(7) 0.045(3) Uani 1 1 d . . .
H13 H 0.4287 1.8160 -0.2940 0.054 Uiso 1 1 calc . . .
N13 N 0.2885(10) 1.8449(5) -0.2187(5) 0.057(3) Uani 1 1 d . . .
C13A C 0.3818(17) 1.8912(10) -0.1623(8) 0.105(6) Uani 1 1 d . . .
H13A H 0.3237 1.9092 -0.1184 0.158 Uiso 1 1 calc . . .
H13B H 0.4184 1.9338 -0.1922 0.158 Uiso 1 1 calc . . .
H13C H 0.4663 1.8618 -0.1382 0.158 Uiso 1 1 calc . . .
C13B C 0.147(2) 1.845(2) -0.1956(18) 0.38(3) Uani 1 1 d . . .
H13D H 0.1447 1.8742 -0.1446 0.570 Uiso 1 1 calc . . .
H13E H 0.1150 1.7942 -0.1864 0.570 Uiso 1 1 calc . . .
H13F H 0.0805 1.8685 -0.2391 0.570 Uiso 1 1 calc . . .
O14 O 0.4214(11) 1.6559(5) -0.3844(8) 0.118(5) Uani 1 1 d . . .
C14 C 0.5082(18) 1.6287(8) -0.3521(13) 0.121(8) Uani 1 1 d . B .
H14 H 0.4984 1.6502 -0.2997 0.145 Uiso 1 1 calc . . .
N14 N 0.6158(9) 1.5882(5) -0.3324(5) 0.048(2) Uani 1 1 d . . .
C14A C 0.582(4) 1.5630(14) -0.2481(15) 0.067(11) Uiso 0.50(4) 1 d P B 1
C14' C 0.691(4) 1.5596(15) -0.2507(15) 0.070(11) Uiso 0.50(4) 1 d P B 2
C14B C 0.721(2) 1.5705(9) -0.3920(15) 0.176(11) Uani 1 1 d . B .
O21 O -0.8418(7) 1.1756(4) -0.0792(4) 0.067(3) Uani 1 1 d . . .
C21 C -0.9265(10) 1.2091(6) -0.1320(6) 0.047(3) Uani 1 1 d . . .
H21 H -0.9296 1.2620 -0.1284 0.057 Uiso 1 1 calc . . .
N21 N -1.0090(9) 1.1785(4) -0.1900(4) 0.039(2) Uani 1 1 d . . .
C21A C -1.017(2) 1.0975(8) -0.2010(8) 0.092(5) Uani 1 1 d . . .
H21A H -1.0871 1.0857 -0.2487 0.138 Uiso 1 1 calc . . .
H21B H -1.0517 1.0745 -0.1516 0.138 Uiso 1 1 calc . . .
H21C H -0.9186 1.0780 -0.2100 0.138 Uiso 1 1 calc . . .
C21B C -1.1075(13) 1.2243(6) -0.2467(7) 0.065(3) Uani 1 1 d . . .
H21D H -1.1621 1.1920 -0.2874 0.097 Uiso 1 1 calc . . .
H21E H -1.0478 1.2601 -0.2749 0.097 Uiso 1 1 calc . . .
H21F H -1.1781 1.2513 -0.2154 0.097 Uiso 1 1 calc . . .
O22 O -0.3895(8) 1.1469(4) 0.0442(5) 0.058(2) Uani 1 1 d . . .
C22 C -0.2569(14) 1.1503(6) 0.0472(7) 0.054(3) Uani 1 1 d . . .
H22 H -0.2175 1.1719 0.0007 0.064 Uiso 1 1 calc . . .
N22 N -0.1573(9) 1.1279(7) 0.1072(5) 0.071(3) Uani 1 1 d . . .
C22A C 0.0029(12) 1.1371(9) 0.1029(9) 0.091(5) Uani 1 1 d . . .
H22A H 0.0563 1.1170 0.1531 0.137 Uiso 1 1 calc . . .
H22B H 0.0261 1.1902 0.0980 0.137 Uiso 1 1 calc . . .
H22C H 0.0335 1.1102 0.0550 0.137 Uiso 1 1 calc . . .
C22B C -0.2046(19) 1.0992(17) 0.1814(11) 0.229(16) Uani 1 1 d . . .
H22D H -0.1176 1.0888 0.2200 0.343 Uiso 1 1 calc . . .
H22E H -0.2607 1.0531 0.1699 0.343 Uiso 1 1 calc . . .
H22F H -0.2681 1.1359 0.2056 0.343 Uiso 1 1 calc . . .
O23 O -0.6402(7) 1.2481(4) -0.1702(4) 0.054(2) Uani 1 1 d . . .
C23 C -0.5477(13) 1.2651(6) -0.2194(6) 0.053(3) Uani 1 1 d . . .
H23 H -0.4774 1.2279 -0.2306 0.064 Uiso 1 1 calc . . .
N23 N -0.5380(9) 1.3285(5) -0.2567(5) 0.043(2) Uani 1 1 d . . .
C23A C -0.4225(11) 1.3428(6) -0.3073(6) 0.044(3) Uani 1 1 d . . .
H23A H -0.4337 1.3933 -0.3300 0.066 Uiso 1 1 calc . . .
H23B H -0.4272 1.3065 -0.3524 0.066 Uiso 1 1 calc . . .
H23C H -0.3264 1.3386 -0.2746 0.066 Uiso 1 1 calc . . .
C23B C -0.623(2) 1.3915(9) -0.2289(11) 0.124(7) Uani 1 1 d . . .
H23D H -0.6038 1.4357 -0.2616 0.186 Uiso 1 1 calc . . .
H23E H -0.5927 1.4014 -0.1707 0.186 Uiso 1 1 calc . . .
H23F H -0.7292 1.3796 -0.2357 0.186 Uiso 1 1 calc . . .
O24 O -0.7060(10) 1.3084(5) -0.0242(5) 0.069(2) Uani 1 1 d . . .
N24 N -0.7783(10) 1.4173(5) 0.0227(5) 0.052(2) Uani 1 1 d . . .
C24 C -0.779(3) 1.3498(12) 0.0124(12) 0.040(9) Uiso 0.52(4) 1 d P C 1
C24' C -0.689(3) 1.3647(16) -0.0135(15) 0.049(10) Uiso 0.48(4) 1 d P C 2
C24A C -0.670(4) 1.470(2) -0.016(2) 0.112(18) Uiso 0.49(5) 1 d P C 1
C2'' C -0.722(5) 1.483(3) 0.054(3) 0.14(2) Uiso 0.51(5) 1 d P C 2
C24B C -0.891(3) 1.4617(16) 0.0592(15) 0.089(11) Uiso 0.58(3) 1 d P C 1
C2"' C -0.917(3) 1.3887(17) 0.0590(17) 0.062(12) Uiso 0.42(3) 1 d P C 2
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
Er1 O13 2.279(8) . ?
Er1 O14 2.295(9) . ?
Er1 O12 2.347(8) . ?
Er1 O11 2.414(7) . ?
Er1 N1A 2.417(8) . ?
Er1 N1H 2.425(9) . ?
Er1 N1I 2.434(8) . ?
Er1 N1G 2.471(8) . ?
Er2 O21 2.288(7) . ?
Er2 O22 2.313(7) . ?
Er2 O24 2.319(8) . ?
Er2 N1D 2.394(8) . ?
Er2 N1C 2.417(8) . ?
Er2 N1F 2.429(8) . ?
Er2 O23 2.449(6) . ?
Er2 N1B 2.452(9) . ?
Cu1 C1I 1.914(10) 2_544 ?
Cu1 C1G 1.919(9) . ?
Cu1 C1J 1.947(8) . ?
Cu2 C1B 1.910(10) . ?
Cu2 C1C 1.946(10) . ?
Cu2 NIJ 1.980(10) . ?
Cu3 C1F 1.892(10) . ?
Cu3 C1A 1.912(10) . ?
Cu3 N1E 1.991(11) . ?
Cu4 C1H 1.905(11) . ?
Cu4 C1E 1.909(10) . ?
Cu4 C1D 1.929(10) 2_554 ?
N1A C1A 1.149(10) . ?
N1B C1B 1.146(11) . ?
N1C C1C 1.152(11) 2_445 ?
C1C N1C 1.152(11) 2_455 ?
N1D C1D 1.150(11) . ?
C1D Cu4 1.929(10) 2_544 ?
N1E C1E 1.147(12) 2_554 ?
C1E N1E 1.147(12) 2_544 ?
N1F C1F 1.158(11) 2_445 ?
C1F N1F 1.158(11) 2_455 ?
N1G C1G 1.151(11) . ?
N1H C1H 1.144(11) . ?
N1I C1I 1.169(11) . ?
C1I Cu1 1.914(10) 2_554 ?
NIJ C1J 1.158(11) . ?
O11 C11 1.228(14) . ?
C11 N11 1.310(18) . ?
N11 C11A 1.23(4) . ?
N11 C11B 1.55(4) . ?
O12 C12 1.026(13) . ?
C12 N12 1.216(15) . ?
N12 C12B 1.322(17) . ?
N12 C12' 1.39(4) . ?
N12 C12A 1.57(2) . ?
C12' C12B 1.78(5) . ?
O13 C13 1.141(12) . ?
C13 N13 1.314(12) . ?
N13 C13B 1.363(19) . ?
N13 C13A 1.452(15) . ?
O14 C14 1.029(16) . ?
C14 N14 1.232(17) . ?
N14 C14B 1.459(16) . ?
N14 C14A 1.50(3) . ?
N14 C14' 1.53(3) . ?
O21 C21 1.253(11) . ?
C21 N21 1.276(12) . ?
N21 C21A 1.466(15) . ?
N21 C21B 1.475(12) . ?
O22 C22 1.196(12) . ?
C22 N22 1.331(14) . ?
N22 C22B 1.417(16) . ?
N22 C22A 1.465(14) . ?
O23 C23 1.249(12) . ?
C23 N23 1.296(13) . ?
N23 C23A 1.412(11) . ?
N23 C23B 1.460(16) . ?
O24 C24' 1.03(3) . ?
O24 C24 1.19(2) . ?
N24 C24 1.22(2) . ?
N24 C2'' 1.37(5) . ?
N24 C24' 1.41(3) . ?
N24 C24B 1.46(3) . ?
N24 C2"' 1.52(3) . ?
N24 C24A 1.54(4) . ?
