#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:01:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179045 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300766.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_4300766
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            'C34 H56 Cu2 La N18 O8'
_chemical_formula_weight         1110.96
_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                 95.942(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1855(10)
_cell_length_b                   18.1984(10)
_cell_length_c                   16.6431(10)
_cell_measurement_temperature    240(2)
_cell_volume                     2767.1(4)
_diffrn_ambient_temperature      240(2)
_exptl_crystal_density_diffrn    2.667
_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               4300766
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
La1 La 1.21504(2) 0.754468(12) 1.054298(12) 0.03056(6) Uani 1 1 d . . .
O11 O 1.0158(4) 0.6957(2) 0.9577(2) 0.0623(10) Uani 1 1 d . . .
C11 C 0.9870(9) 0.6326(4) 0.9383(4) 0.091(3) Uani 1 1 d . A .
N11 N 0.8858(16) 0.5985(9) 0.8988(6) 0.069(5) Uiso 0.53(3) 1 d P . .
N11' N 0.835(2) 0.6293(11) 0.8986(8) 0.072(6) Uiso 0.47(3) 1 d P A .
C11A C 0.7527(14) 0.6645(16) 0.8700(10) 0.265(13) Uani 1 1 d . A .
C11B C 0.765(3) 0.5557(17) 0.8804(16) 0.154(12) Uiso 0.51(3) 1 d P A 1
C11' C 0.8710(19) 0.5213(10) 0.8765(10) 0.087(7) Uiso 0.49(3) 1 d P A 2
O12 O 1.4196(5) 0.8392(3) 1.0326(3) 0.104(2) Uani 1 1 d . . .
C12 C 1.5270(10) 0.8651(6) 1.0295(4) 0.115(4) Uani 1 1 d . B .
H12 H 1.5864 0.8358 1.0661 0.138 Uiso 1 1 calc . . .
N12 N 1.6127(6) 0.9062(4) 1.0091(3) 0.0774(18) Uani 1 1 d . . .
C12A C 1.5341(13) 0.9825(8) 1.0079(8) 0.085(4) Uiso 0.607(18) 1 d P B 1
C12' C 1.733(2) 0.9525(13) 1.0212(12) 0.078(6) Uiso 0.393(18) 1 d P B 2
C12B C 1.7604(19) 0.9121(11) 1.0070(10) 0.103(6) Uiso 0.58(2) 1 d P B 1
C12" C 1.702(2) 0.8335(12) 0.9583(12) 0.096(7) Uiso 0.42(2) 1 d P B 2
O13 O 1.2580(6) 0.8319(5) 1.1769(3) 0.139(3) Uani 1 1 d . . .
C13 C 1.3356(6) 0.8652(4) 1.2248(4) 0.0670(17) Uani 1 1 d . . .
H13 H 1.4337 0.8707 1.2144 0.080 Uiso 1 1 calc . . .
N13 N 1.2980(6) 0.8951(3) 1.2904(3) 0.0672(13) Uani 1 1 d . . .
C13A C 1.3954(10) 0.9363(6) 1.3464(5) 0.113(3) Uani 1 1 d . . .
H13A H 1.3423 0.9543 1.3899 0.169 Uiso 1 1 calc . . .
H13B H 1.4347 0.9776 1.3188 0.169 Uiso 1 1 calc . . .
H13C H 1.4750 0.9049 1.3686 0.169 Uiso 1 1 calc . . .
C13B C 1.1581(14) 0.8906(11) 1.3134(9) 0.228(10) Uani 1 1 d . . .
H13D H 1.1517 0.9203 1.3613 0.342 Uiso 1 1 calc . . .
H13E H 1.1359 0.8399 1.3251 0.342 Uiso 1 1 calc . . .
H13F H 1.0886 0.9086 1.2700 0.342 Uiso 1 1 calc . . .
O14 O 1.4381(6) 0.7065(3) 1.1297(5) 0.136(3) Uani 1 1 d . . .
C14 C 1.5197(9) 0.6788(4) 1.1724(7) 0.110(3) Uani 1 1 d . C .
H14 H 1.5016 0.6896 1.2257 0.132 Uiso 1 1 calc . . .
N14 N 1.6280(6) 0.6378(3) 1.1730(4) 0.0768(16) Uani 1 1 d . . .
C14A C 1.736(2) 0.6120(9) 1.2355(10) 0.088(6) Uiso 0.55(3) 1 d P C 1
C14' C 1.657(3) 0.6103(13) 1.2672(15) 0.109(9) Uiso 0.45(3) 1 d P C 2
C14B C 1.707(2) 0.6232(9) 1.1031(13) 0.241(10) Uani 1 1 d . C .
H14A H 1.7853 0.5885 1.1179 0.362 Uiso 1 1 calc . . .
H14B H 1.7479 0.6686 1.0849 0.362 Uiso 1 1 calc . . .
H14C H 1.6402 0.6027 1.0599 0.362 Uiso 1 1 calc . . .
La2 La 1.60865(3) 0.739718(12) 0.536857(14) 0.03640(7) Uani 1 1 d . . .
O21 O 1.3903(4) 0.6962(3) 0.4509(3) 0.0755(13) Uani 1 1 d . . .
C21 C 1.2576(6) 0.6987(3) 0.4480(3) 0.0600(14) Uani 1 1 d . . .
H21 H 1.2191 0.7189 0.4933 0.072 Uiso 1 1 calc . . .
N21 N 1.1639(5) 0.6770(3) 0.3905(3) 0.0646(13) Uani 1 1 d . . .
C21A C 1.2059(13) 0.6480(10) 0.3180(6) 0.192(8) Uani 1 1 d . . .
H21A H 1.1194 0.6331 0.2835 0.287 Uiso 1 1 calc . . .
H21B H 1.2688 0.6057 0.3299 0.287 Uiso 1 1 calc . . .
H21C H 1.2584 0.6851 0.2908 0.287 Uiso 1 1 calc . . .
C21B C 1.0030(8) 0.6824(6) 0.3932(6) 0.108(3) Uani 1 1 d . . .
H21D H 0.9531 0.6627 0.3436 0.163 Uiso 1 1 calc . . .
H21E H 0.9758 0.7335 0.3990 0.163 Uiso 1 1 calc . . .
H21F H 0.9751 0.6544 0.4389 0.163 Uiso 1 1 calc . . .
O22 O 1.7068(6) 0.8654(2) 0.5286(3) 0.0922(15) Uani 1 1 d . . .
C22 C 1.686(3) 0.9266(13) 0.5054(14) 0.050(9) Uiso 0.23(2) 1 d P D 1
C22' C 1.7874(13) 0.9044(6) 0.4897(7) 0.092(4) Uiso 0.77(2) 1 d P D 2
N22 N 1.7746(6) 0.9716(3) 0.4768(3) 0.0605(12) Uani 1 1 d . . .
C22A C 1.6542(18) 1.0152(7) 0.5091(11) 0.188(6) Uani 1 1 d . D .
C22B C 1.8717(16) 1.0164(7) 0.4388(7) 0.154(5) Uani 1 1 d . D .
H22A H 1.9457 0.9860 0.4177 0.230 Uiso 1 1 calc . . .
H22B H 1.9184 1.0509 0.4777 0.230 Uiso 1 1 calc . . .
H22C H 1.8180 1.0431 0.3948 0.230 Uiso 1 1 calc . . .
O23 O 1.8732(5) 0.7323(3) 0.5771(3) 0.0828(14) Uani 1 1 d . . .
C23 C 1.9554(6) 0.7632(4) 0.6319(4) 0.0725(17) Uani 1 1 d . D .
H23 H 1.9647 0.8145 0.6285 0.087 Uiso 1 1 calc . . .
N23 N 2.0283(6) 0.7310(2) 0.6924(3) 0.0601(12) Uani 1 1 d . . .
C23A C 1.976(3) 0.6554(10) 0.7052(10) 0.069(8) Uiso 0.42(5) 1 d P D 1
C23' C 2.051(4) 0.6494(11) 0.7065(10) 0.102(7) Uiso 0.58(5) 1 d P D 2
C23B C 2.095(2) 0.7707(7) 0.7619(10) 0.054(5) Uiso 0.47(5) 1 d P D 1
C23" C 2.147(2) 0.7762(7) 0.7432(10) 0.058(5) Uiso 0.53(5) 1 d P D 2
O24 O 1.6562(5) 0.7920(3) 0.6787(2) 0.0706(12) Uani 1 1 d . . .
C24 C 1.5680(9) 0.8072(5) 0.7291(4) 0.088(2) Uani 1 1 d . D .
H24 H 1.5133 0.7686 0.7484 0.106 Uiso 1 1 calc . . .
N24 N 1.5472(6) 0.8738(3) 0.7568(3) 0.0735(15) Uani 1 1 d . . .
C24A C 1.6174(12) 0.9362(6) 0.7254(7) 0.128(4) Uani 1 1 d . D .
H24A H 1.5879 0.9804 0.7520 0.192 Uiso 1 1 calc . . .
H24B H 1.5891 0.9400 0.6677 0.192 Uiso 1 1 calc . . .
H24C H 1.7227 0.9305 0.7351 0.192 Uiso 1 1 calc . . .
C24B C 1.4357(10) 0.8870(5) 0.8082(5) 0.094(2) Uani 1 1 d . D .
H24D H 1.4366 0.9384 0.8235 0.142 Uiso 1 1 calc . . .
H24E H 1.4531 0.8568 0.8562 0.142 Uiso 1 1 calc . . .
H24F H 1.3412 0.8747 0.7798 0.142 Uiso 1 1 calc . . .
Cu1 Cu 1.21472(7) 0.96619(3) 0.58455(3) 0.04277(13) Uani 1 1 d . . .
C1 C 1.3136(6) 0.8755(3) 0.5663(3) 0.0498(12) Uani 1 1 d . D .
N1 N 1.3871(6) 0.8256(3) 0.5585(3) 0.0677(13) Uani 1 1 d . . .
C2 C 1.2692(5) 1.0568(3) 0.5348(3) 0.0457(11) Uani 1 1 d . . .
N2 N 1.3078(5) 1.1110(2) 0.5085(3) 0.0545(11) Uani 1 1 d . . .
C3 C 1.0816(5) 0.9686(3) 0.6676(3) 0.0433(10) Uani 1 1 d . . .
N3 N 1.0296(5) 0.9709(2) 0.7270(3) 0.0561(11) Uani 1 1 d . . .
Cu2 Cu 0.98867(6) 0.98112(3) 0.84152(3) 0.04086(13) Uani 1 1 d . . .
C4 C 1.0673(6) 0.9056(3) 0.9143(3) 0.0479(11) Uani 1 1 d . . .
N4 N 1.1143(5) 0.8607(3) 0.9579(3) 0.0593(12) Uani 1 1 d . . .
C5 C 0.8884(5) 1.0682(3) 0.8704(3) 0.0427(10) Uani 1 1 d . . .
N5 N 0.8388(5) 1.1222(2) 0.8898(3) 0.0511(10) Uani 1 1 d . . .
Cu3 Cu 1.37780(8) 0.59718(4) 0.79045(4) 0.05292(16) Uani 1 1 d . . .
C6 C 1.4551(8) 0.6326(3) 0.6938(4) 0.0679(17) Uani 1 1 d . D .
N6 N 1.4958(7) 0.6539(3) 0.6376(3) 0.0794(17) Uani 1 1 d . . .
C7 C 1.3580(6) 0.6547(3) 0.8845(3) 0.0510(12) Uani 1 1 d . . .
N7 N 1.3377(5) 0.6892(3) 0.9390(3) 0.0683(14) Uani 1 1 d . . .
C8 C 1.2798(7) 0.4352(3) 0.7782(3) 0.0601(15) Uani 1 1 d . . .
N8 N 1.3114(8) 0.4962(3) 0.7851(3) 0.0872(18) Uani 1 1 d . . .
Cu4 Cu 1.23294(7) 0.33155(4) 0.76293(3) 0.04806(15) Uani 1 1 d . . .
C9 C 1.3063(6) 0.2889(3) 0.6692(3) 0.0588(13) Uani 1 1 d . . .
N9 N 1.3413(6) 0.2661(3) 0.6117(3) 0.0723(14) Uani 1 1 d . . .
C10 C 1.1083(6) 0.2917(3) 0.8370(3) 0.0536(12) Uani 1 1 d . . .
N10 N 1.0254(5) 0.2730(3) 0.8797(3) 0.0706(13) Uani 1 1 d . . .
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
La1 O14 2.450(4) . ?
La1 O13 2.477(4) . ?
La1 O12 2.486(4) . ?
La1 O11 2.544(3) . ?
La1 N10 2.589(5) 2_757 ?
La1 N7 2.610(4) . ?
La1 N4 2.618(4) . ?
La1 N5 2.645(4) 2_747 ?
O11 C11 1.215(8) . ?
C11 N11 1.246(12) . ?
C11 N11' 1.481(19) . ?
N11 N11' 0.728(14) . ?
N11 C11B 1.36(3) . ?
N11 C11' 1.46(2) . ?
N11 C11A 1.75(3) . ?
N11' C11A 1.07(3) . ?
N11' C11B 1.50(3) . ?
C11A C11B 1.99(4) . ?
O12 C12 1.099(8) . ?
C12 N12 1.162(9) . ?
N12 C12B 1.365(18) . ?
N12 C12' 1.39(2) . ?
N12 C12A 1.565(14) . ?
N12 C12" 1.81(2) . ?
O13 C13 1.181(7) . ?
C13 N13 1.298(7) . ?
N13 C13B 1.380(12) . ?
N13 C13A 1.436(9) . ?
O14 C14 1.100(9) . ?
C14 N14 1.242(10) . ?
N14 C14A 1.442(15) . ?
N14 C14B 1.459(16) . ?
N14 C14' 1.64(3) . ?
La2 O23 2.456(4) . ?
La2 O22 2.467(4) . ?
La2 O21 2.470(4) . ?
La2 O24 2.540(4) . ?
La2 N6 2.585(5) . ?
La2 N2 2.602(4) 2_846 ?
La2 N9 2.606(4) 2_856 ?
La2 N1 2.619(5) . ?
O21 C21 1.216(7) . ?
C21 N21 1.281(7) . ?
N21 C21A 1.407(10) . ?
N21 C21B 1.486(9) . ?
O22 C22 1.19(2) . ?
O22 C22' 1.253(12) . ?
C22 N22 1.28(2) . ?
C22 C22A 1.64(3) . ?
C22' N22 1.245(12) . ?
N22 C22B 1.406(12) . ?
N22 C22A 1.506(14) . ?
O23 C23 1.255(7) . ?
C23 N23 1.292(7) . ?
N23 C23B 1.445(13) . ?
N23 C23A 1.480(19) . ?
N23 C23' 1.52(2) . ?
N23 C23" 1.543(15) . ?
O24 C24 1.257(10) . ?
C24 N24 1.317(10) . ?
N24 C24B 1.421(9) . ?
N24 C24A 1.430(11) . ?
Cu1 C1 1.923(5) . ?
Cu1 C2 1.934(5) . ?
Cu1 C3 1.939(5) . ?
C1 N1 1.148(7) . ?
C2 N2 1.149(7) . ?
N2 La2 2.602(4) 2_856 ?
C3 N3 1.142(6) . ?
N3 Cu2 1.989(5) . ?
Cu2 C5 1.919(5) . ?
Cu2 C4 1.923(5) . ?
C4 N4 1.148(6) . ?
C5 N5 1.144(6) . ?
N5 La1 2.645(4) 2_757 ?
Cu3 C7 1.907(5) . ?
Cu3 C6 1.935(6) . ?
Cu3 N8 1.936(6) . ?
C6 N6 1.112(7) . ?
C7 N7 1.134(6) . ?
C8 N8 1.150(7) . ?
C8 Cu4 1.945(5) . ?
Cu4 C10 1.910(5) . ?
Cu4 C9 1.926(6) . ?
C9 N9 1.120(7) . ?
N9 La2 2.606(4) 2_846 ?
C10 N10 1.145(6) . ?
N10 La1 2.589(5) 2_747 ?
