#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100536.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_7100536
loop_
_publ_author_name
'Miao Du'
'Xiu-Juan Jiang'
'Xiao-Jun Zhao'
_publ_section_title
;
Direction of unusual mixed-ligand metal-organic
frameworks: a new type of 3-D polythreading involving 1-D and 2-D
structural motifs and a 2-fold interpenetrating porous network
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509875k
_journal_year                    2005
_chemical_formula_sum            'C44.5 H44.5 Cd2 N13.5 O12.5'
_chemical_formula_weight         1193.24
_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                 96.1070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1571(16)
_cell_length_b                   20.483(2)
_cell_length_c                   16.9026(19)
_cell_measurement_temperature    293(2)
_cell_volume                     5217.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.519
_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_original_formula_sum        'C44.50 H44.50 Cd2 N13.50 O12.50'
_cod_database_code               7100536
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
Cd1 Cd 1.201706(15) 0.125347(12) 0.620515(15) 0.02457(9) Uani 1 1 d . . .
Cd2 Cd 0.307391(15) 0.324586(12) 0.389553(15) 0.02727(9) Uani 1 1 d . . .
O1 O 1.20024(19) 0.20381(12) 0.72782(16) 0.0434(7) Uani 1 1 d . . .
O2 O 1.22097(18) 0.23903(12) 0.60930(15) 0.0388(6) Uani 1 1 d . . .
O3 O 1.2942(2) 0.55242(13) 0.76771(16) 0.0474(7) Uani 1 1 d . . .
O4 O 1.31141(16) 0.51023(13) 0.88766(14) 0.0362(6) Uani 1 1 d . . .
O5 O 1.20441(17) 0.10788(13) 0.48011(15) 0.0370(6) Uani 1 1 d . . .
H5C H 1.2322 0.1341 0.4479 0.044 Uiso 1 1 d R . .
H5D H 1.2143 0.0655 0.4715 0.044 Uiso 1 1 d R . .
O6 O 0.3216(3) 0.45265(17) 0.4185(2) 0.0694(10) Uani 1 1 d . . .
O7 O 0.2844(2) 0.40845(14) 0.30268(19) 0.0539(8) Uani 1 1 d . . .
O8 O 0.20328(17) 0.70014(14) 0.11176(15) 0.0401(7) Uani 1 1 d . . .
O9 O 0.2101(2) 0.75586(12) 0.22304(17) 0.0452(7) Uani 1 1 d . . .
O10 O 0.33414(19) 0.30764(15) 0.52304(16) 0.0532(8) Uani 1 1 d . . .
H10A H 0.3832 0.3216 0.5527 0.064 Uiso 1 1 d R . .
H10B H 0.2930 0.2920 0.5527 0.064 Uiso 1 1 d R . .
N1 N 1.04733(18) 0.12507(14) 0.60141(18) 0.0290(7) Uani 1 1 d . . .
N2 N 0.73969(18) 0.02789(15) 0.55583(19) 0.0358(7) Uani 1 1 d . . .
N3 N 0.64971(18) 0.02813(15) 0.55806(19) 0.0361(7) Uani 1 1 d . . .
N4 N 0.70259(17) 0.12054(14) 0.60719(16) 0.0259(6) Uani 1 1 d . . .
N5 N 0.70329(19) 0.18508(15) 0.6353(2) 0.0368(7) Uani 1 1 d . . .
H5A H 0.7242 0.1858 0.6872 0.044 Uiso 1 1 d R . .
H5B H 0.7316 0.2133 0.6060 0.044 Uiso 1 1 d R . .
N6 N 0.35739(19) 0.11719(15) 0.6241(2) 0.0367(8) Uani 1 1 d . . .
N7 N 0.4624(2) 0.31875(15) 0.3993(2) 0.0387(8) Uani 1 1 d . . .
N8 N 0.7750(2) 0.25469(18) 0.4992(2) 0.0491(9) Uani 1 1 d . . .
N9 N 0.8658(2) 0.25434(18) 0.4985(2) 0.0516(10) Uani 1 1 d . . .
N10 N 0.80981(18) 0.32820(15) 0.41360(19) 0.0312(7) Uani 1 1 d . . .
N11 N 0.8080(2) 0.37586(17) 0.3547(2) 0.0428(8) Uani 1 1 d . . .
H11A H 0.7776 0.3621 0.3093 0.051 Uiso 1 1 d R . .
H11B H 0.7882 0.4138 0.3727 0.051 Uiso 1 1 d R . .
N12 N 1.1555(2) 0.32174(16) 0.4040(2) 0.0412(8) Uani 1 1 d . . .
C1 C 0.9161(2) 0.07662(17) 0.5351(2) 0.0305(8) Uani 1 1 d . . .
H1 H 0.8898 0.0522 0.4926 0.037 Uiso 1 1 calc R . .
C2 C 1.0060(2) 0.08985(18) 0.5422(2) 0.0322(8) Uani 1 1 d . . .
H2 H 1.0394 0.0733 0.5037 0.039 Uiso 1 1 calc R . .
C3 C 0.9976(2) 0.14779(19) 0.6562(2) 0.0346(8) Uani 1 1 d . . .
H3 H 1.0254 0.1720 0.6982 0.042 Uiso 1 1 calc R . .
C4 C 0.9079(2) 0.13732(19) 0.6539(2) 0.0354(9) Uani 1 1 d . . .
H4 H 0.8759 0.1547 0.6930 0.042 Uiso 1 1 calc R . .
C5 C 0.8659(2) 0.10053(17) 0.5927(2) 0.0274(7) Uani 1 1 d . . .
C6 C 0.7708(2) 0.08351(17) 0.5854(2) 0.0281(7) Uani 1 1 d . . .
C7 C 0.6283(2) 0.08412(17) 0.5887(2) 0.0292(8) Uani 1 1 d . . .
C8 C 0.5366(2) 0.09940(18) 0.6033(2) 0.0319(8) Uani 1 1 d . . .
C9 C 0.5053(3) 0.1581(2) 0.6292(3) 0.0498(11) Uani 1 1 d . . .
H9 H 0.5439 0.1930 0.6405 0.060 Uiso 1 1 calc R . .
C10 C 0.4168(3) 0.1644(2) 0.6382(3) 0.0500(12) Uani 1 1 d . . .
H10 H 0.3972 0.2045 0.6553 0.060 Uiso 1 1 calc R . .
C11 C 0.3880(3) 0.0604(2) 0.6006(3) 0.0474(11) Uani 1 1 d . . .
H11 H 0.3481 0.0261 0.5908 0.057 Uiso 1 1 calc R . .
C12 C 0.4745(2) 0.0497(2) 0.5902(3) 0.0457(10) Uani 1 1 d . . .
H12 H 0.4922 0.0087 0.5742 0.055 Uiso 1 1 calc R . .
C13 C 1.2177(2) 0.24885(17) 0.6823(2) 0.0302(8) Uani 1 1 d . . .
C14 C 1.2374(2) 0.31526(17) 0.7154(2) 0.0313(8) Uani 1 1 d . . .
C15 C 1.2315(3) 0.36976(18) 0.6672(2) 0.0431(10) Uani 1 1 d . . .
H15 H 1.2136 0.3654 0.6131 0.052 Uiso 1 1 calc R . .
C16 C 1.2521(3) 0.43091(18) 0.6987(2) 0.0441(10) Uani 1 1 d . . .
H16 H 1.2488 0.4673 0.6656 0.053 Uiso 1 1 calc R . .
C17 C 1.2774(2) 0.43824(17) 0.7795(2) 0.0307(8) Uani 1 1 d . . .
C18 C 1.2966(2) 0.50442(17) 0.8131(2) 0.0309(8) Uani 1 1 d . . .
C19 C 1.2809(3) 0.38406(19) 0.8274(2) 0.0440(10) Uani 1 1 d . . .
H19 H 1.2967 0.3884 0.8818 0.053 Uiso 1 1 calc R . .
C20 C 1.2610(3) 0.32335(19) 0.7956(2) 0.0454(11) Uani 1 1 d . . .
H20 H 1.2637 0.2871 0.8289 0.054 Uiso 1 1 calc R . .
C21 C 0.5916(3) 0.2575(2) 0.4447(3) 0.0613(14) Uani 1 1 d . . .
H21 H 0.6156 0.2184 0.4649 0.074 Uiso 1 1 calc R . .
C22 C 0.5010(3) 0.2646(2) 0.4300(3) 0.0618(14) Uani 1 1 d . . .
H22 H 0.4651 0.2300 0.4421 0.074 Uiso 1 1 calc R . .
C23 C 0.5152(3) 0.3664(2) 0.3836(3) 0.0584(14) Uani 1 1 d . . .
H23 H 0.4895 0.4043 0.3613 0.070 Uiso 1 1 calc R . .
C24 C 0.6067(3) 0.3643(2) 0.3977(3) 0.0594(14) Uani 1 1 d . . .
H24 H 0.6407 0.4001 0.3859 0.071 Uiso 1 1 calc R . .
C25 C 0.6466(2) 0.30865(19) 0.4294(2) 0.0357(9) Uani 1 1 d . . .
C26 C 0.7421(2) 0.29895(19) 0.4482(2) 0.0346(8) Uani 1 1 d . . .
C27 C 0.8861(2) 0.29844(19) 0.4470(2) 0.0378(9) Uani 1 1 d . . .
C28 C 0.9763(2) 0.3101(2) 0.4293(2) 0.0376(9) Uani 1 1 d . . .
C29 C 1.0071(3) 0.3612(3) 0.3885(4) 0.086(2) Uani 1 1 d . . .
H29 H 0.9681 0.3935 0.3681 0.104 Uiso 1 1 calc R . .
C30 C 1.0948(3) 0.3652(3) 0.3772(4) 0.087(2) Uani 1 1 d . . .
H30 H 1.1132 0.4007 0.3489 0.105 Uiso 1 1 calc R . .
C31 C 1.1264(3) 0.2720(2) 0.4434(3) 0.0523(12) Uani 1 1 d . . .
H31 H 1.1670 0.2400 0.4622 0.063 Uiso 1 1 calc R . .
C32 C 1.0392(3) 0.2646(2) 0.4583(3) 0.0540(12) Uani 1 1 d . . .
H32 H 1.0227 0.2291 0.4877 0.065 Uiso 1 1 calc R . .
C33 C 0.2942(3) 0.4572(2) 0.3474(3) 0.0439(10) Uani 1 1 d . . .
C34 C 0.2704(3) 0.52255(19) 0.3106(2) 0.0373(9) Uani 1 1 d . . .
C35 C 0.2207(3) 0.52450(19) 0.2374(2) 0.0409(9) Uani 1 1 d . . .
H35 H 0.1997 0.4856 0.2139 0.049 Uiso 1 1 calc R . .
C36 C 0.2013(3) 0.58230(18) 0.1981(2) 0.0373(9) Uani 1 1 d . . .
H36 H 0.1682 0.5821 0.1485 0.045 Uiso 1 1 calc R . .
C37 C 0.2312(2) 0.64115(18) 0.2324(2) 0.0340(8) Uani 1 1 d . . .
C38 C 0.2138(2) 0.70302(18) 0.1864(2) 0.0331(8) Uani 1 1 d . . .
C39 C 0.2780(3) 0.6400(2) 0.3075(3) 0.0456(10) Uani 1 1 d . . .
H39 H 0.2964 0.6792 0.3318 0.055 Uiso 1 1 calc R . .
C40 C 0.2981(3) 0.5814(2) 0.3470(3) 0.0472(10) Uani 1 1 d . . .
H40 H 0.3296 0.5814 0.3973 0.057 Uiso 1 1 calc R . .
C41 C 0.4811(5) 0.5400(4) 0.2183(6) 0.161(4) Uani 1 1 d D . .
H41A H 0.4975 0.5060 0.2561 0.242 Uiso 1 1 calc R . .
H41B H 0.5157 0.5361 0.1741 0.242 Uiso 1 1 calc R . .
H41C H 0.4193 0.5362 0.1997 0.242 Uiso 1 1 calc R . .
C42 C 0.4783(8) 0.6617(6) 0.2080(8) 0.217(6) Uani 1 1 d D . .
H42A H 0.4774 0.6987 0.2429 0.325 Uiso 1 1 calc R . .
H42B H 0.4216 0.6575 0.1773 0.325 Uiso 1 1 calc R . .
H42C H 0.5234 0.6679 0.1730 0.325 Uiso 1 1 calc R . .
C43 C 0.5253(5) 0.6169(5) 0.3325(6) 0.158(4) Uani 1 1 d D . .
H43 H 0.5373 0.5825 0.3679 0.190 Uiso 1 1 calc R . .
N13 N 0.4975(3) 0.6023(3) 0.2555(4) 0.0968(18) Uani 1 1 d D . .
O11 O 0.5354(4) 0.6718(3) 0.3580(4) 0.127(2) Uani 1 1 d D . .
C44 C 0.9947(12) 0.3342(7) 0.7379(11) 0.186(9) Uani 0.50 1 d PDU A 1
H44A H 1.0090 0.2972 0.7068 0.279 Uiso 0.50 1 d PR A 1
H44B H 0.9399 0.3263 0.7598 0.279 Uiso 0.50 1 d PR A 1
H44C H 1.0412 0.3411 0.7802 0.279 Uiso 0.50 1 d PR A 1
C45 C 0.9325(11) 0.3951(8) 0.6217(8) 0.138(7) Uani 0.50 1 d PDU A 1
H45 H 0.9031 0.3601 0.5956 0.166 Uiso 0.50 1 calc PR A 1
C46 C 1.0228(8) 0.4518(6) 0.7247(9) 0.117(5) Uani 0.50 1 d PDU A 1
H46A H 0.9879 0.4677 0.7647 0.176 Uiso 0.50 1 calc PR A 1
H46B H 1.0214 0.4829 0.6821 0.176 Uiso 0.50 1 calc PR A 1
H46C H 1.0829 0.4455 0.7475 0.176 Uiso 0.50 1 calc PR A 1
N14 N 0.9878(5) 0.3918(4) 0.6950(6) 0.059(2) Uani 0.50 1 d PD A 1
O12 O 0.9304(11) 0.4507(9) 0.5994(11) 0.246(11) Uani 0.50 1 d PD A 1
O13 O 0.7754(4) 0.4768(2) 0.4722(2) 0.1072(15) Uani 1 1 d . B 1
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
Cd1 N1 2.328(3) . ?
Cd1 O2 2.357(3) . ?
Cd1 N6 2.360(3) 1_655 ?
Cd1 O4 2.369(3) 2_746 ?
Cd1 O3 2.404(3) 2_746 ?
Cd1 O5 2.405(3) . ?
Cd1 O1 2.425(3) . ?
Cd1 C18 2.718(4) 2_746 ?
Cd1 C13 2.738(3) . ?
Cd2 O7 2.263(3) . ?
Cd2 O10 2.276(3) . ?
Cd2 N7 2.341(3) . ?
Cd2 N12 2.341(3) 1_455 ?
Cd2 O9 2.359(3) 2_545 ?
Cd2 O8 2.554(3) 2_545 ?
O1 C13 1.248(4) . ?
O2 C13 1.256(4) . ?
O3 C18 1.246(4) . ?
O3 Cd1 2.404(3) 2_756 ?
O4 C18 1.261(4) . ?
O4 Cd1 2.369(3) 2_756 ?
O5 H5C 0.9001 . ?
O5 H5D 0.8951 . ?
O6 C33 1.232(6) . ?
O7 C33 1.251(5) . ?
O8 C38 1.256(4) . ?
O8 Cd2 2.554(3) 2 ?
O9 C38 1.251(4) . ?
O9 Cd2 2.359(3) 2 ?
O10 H10A 0.8980 . ?
O10 H10B 0.9003 . ?
N1 C2 1.335(4) . ?
N1 C3 1.338(5) . ?
N2 C6 1.312(4) . ?
N2 N3 1.368(4) . ?
N3 C7 1.314(5) . ?
N4 C7 1.360(4) . ?
N4 C6 1.364(4) . ?
N4 N5 1.404(4) . ?
N5 H5A 0.9005 . ?
N5 H5B 0.8987 . ?
N6 C10 1.326(5) . ?
N6 C11 1.329(5) . ?
N6 Cd1 2.360(3) 1_455 ?
N7 C23 1.307(5) . ?
N7 C22 1.333(5) . ?
N8 C26 1.312(5) . ?
N8 N9 1.378(4) . ?
N9 C27 1.314(5) . ?
N10 C26 1.372(5) . ?
N10 C27 1.374(4) . ?
N10 N11 1.393(4) . ?
N11 H11A 0.8972 . ?
N11 H11B 0.8982 . ?
N12 C31 1.319(5) . ?
N12 C30 1.324(5) . ?
N12 Cd2 2.341(3) 1_655 ?
C1 C2 1.381(5) . ?
C1 C5 1.387(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.475(4) . ?
C7 C8 1.471(5) . ?
C8 C9 1.380(5) . ?
C8 C12 1.388(5) . ?
C9 C10 1.373(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.359(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.489(5) . ?
C14 C20 1.374(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9300 . ?
C17 C19 1.371(5) . ?
C17 C18 1.487(5) . ?
C18 Cd1 2.718(4) 2_756 ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.376(6) . ?
C21 C25 1.382(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.462(5) . ?
C27 C28 1.449(5) . ?
C28 C29 1.363(6) . ?
C28 C32 1.385(5) . ?
C29 C30 1.365(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.380(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.505(5) . ?
C34 C35 1.379(6) . ?
C34 C40 1.398(6) . ?
C35 C36 1.374(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.392(5) . ?
C36 H36 0.9300 . ?
C37 C39 1.387(6) . ?
C37 C38 1.495(5) . ?
C39 C40 1.392(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 N13 1.431(7) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N13 1.470(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O11 1.209(8) . ?
C43 N13 1.359(8) . ?
C43 H43 0.9300 . ?
C44 N14 1.383(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O12 1.198(10) . ?
C45 N14 1.420(9) . ?
C45 H45 0.9300 . ?
C46 N14 1.409(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
