data_8000048
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1076
_publ_section_title
;
 A New Inclusion Compound Consisting of 2D Coordination Layers of
 [Cd(SCN)2]\\infty  and Pillars of Isonicotinamide Dimers
;
_chemical_formula_sum 'C21 H16 Cd1 Cl1 N6 O2 S2'
loop_
_publ_author_name
 'Ryo Sekiya'
 'Shin-ichi Nishikiori'
_cell_measurement_temperature  293(2)
_diffrn_ambient_temperature    293(2)
_cell_length_a       33.2770(16)
_cell_length_b       9.9276(4)
_cell_length_c       16.2019(2)
_cell_angle_alpha    90
_cell_angle_beta     118.459(2)
_cell_angle_gamma    90
_cell_volume          4705.67
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 1 0.78126(10) 0.2512(3) 0.3368(2) 1 0.0411(6) Uani d . . .
C2 1 0.77901(10) 0.3732(3) 0.08534(19) 1 0.0381(5) Uani d . . .
C11 1 0.32466(11) 0.3773(3) 0.1165(3) 1 0.0494(7) Uani d . . .
H11 1 0.3032 0.3136 0.1118 1 0.059 Uiso calc R . .
C12 1 0.36209(11) 0.3352(3) 0.1073(3) 1 0.0513(7) Uani d . . .
H12 1 0.3658 0.2446 0.0978 1 0.062 Uiso calc R . .
C13 1 0.39351(10) 0.4281(3) 0.1124(2) 1 0.0413(6) Uani d . . .
C14 1 0.38606(14) 0.5608(4) 0.1239(4) 1 0.0648(11) Uani d . . .
H14 1 0.4059 0.6273 0.1243 1 0.078 Uiso calc R . .
C15 1 0.34882(14) 0.5940(4) 0.1349(4) 1 0.0685(12) Uani d . . .
H15 1 0.3447 0.6839 0.145 1 0.082 Uiso calc R . .
C16 1 0.43569(10) 0.3904(4) 0.1057(2) 1 0.0461(7) Uani d . . .
C21 1 0.67015(11) 0.0862(3) 0.1975(2) 1 0.0471(7) Uani d . . .
H21 1 0.6847 0.0098 0.2321 1 0.057 Uiso calc R . .
C22 1 0.63005(11) 0.1278(3) 0.1952(2) 1 0.0465(7) Uani d . . .
H22 1 0.6178 0.0801 0.2274 1 0.056 Uiso calc R . .
C23 1 0.60832(9) 0.2413(3) 0.14416(19) 1 0.0370(5) Uani d . . .
C24 1 0.62849(10) 0.3112(3) 0.0995(2) 1 0.0460(7) Uani d . . .
H24 1 0.6153 0.3898 0.0663 1 0.055 Uiso calc R . .
C25 1 0.66857(10) 0.2617(3) 0.1053(2) 1 0.0458(7) Uani d . . .
H25 1 0.6819 0.3084 0.0748 1 0.055 Uiso calc R . .
C26 1 0.56334(10) 0.2815(3) 0.1377(2) 1 0.0439(6) Uani d . . .
N1 1 0.76452(11) 0.3527(3) 0.3384(2) 1 0.0516(6) Uani d . . .
N2 1 0.76587(10) 0.2878(3) 0.11465(19) 1 0.0465(6) Uani d . . .
N11 1 0.31833(8) 0.5045(3) 0.13189(19) 1 0.0436(5) Uani d . . .
O11 1 0.44963(10) 0.4628(3) 0.0634(2) 1 0.0733(9) Uani d . . .
N21 1 0.68895(8) 0.1511(2) 0.15229(17) 1 0.0376(5) Uani d . . .
N22 1 0.54150(11) 0.3846(4) 0.0833(3) 1 0.0699(10) Uani d . . .
H22A 1 0.5155 0.4092 0.0773 1 0.084 Uiso calc R . .
H22B 1 0.5533 0.4272 0.0538 1 0.084 Uiso calc R . .
N12 1 0.45564(11) 0.2776(4) 0.1470(2) 1 0.0627(9) Uani d . . .
H12A 1 0.4798 0.251 0.1454 1 0.075 Uiso calc R . .
H12B 1 0.4445 0.2303 0.1758 1 0.075 Uiso calc R . .
O21 1 0.54798(8) 0.2168(3) 0.18150(17) 1 0.0547(6) Uani d . . .
S1 1 0.80462(4) 0.10691(10) 0.33506(6) 1 0.0634(3) Uani d . . .
S2 1 0.79799(4) 0.49218(10) 0.04330(6) 1 0.0632(3) Uani d . . .
Cd1 1 0.754014(6) 0.070119(19) 0.147398(14) 1 0.03581(8) Uani d . . .
C101 1 0.4612(2) 0.9097(6) 0.4580(4) 0.633(5) 0.0694(19) Uani d PGU A 1
C102 1 0.42439(18) 0.8212(7) 0.4192(4) 0.633(5) 0.0807(19) Uani d PGU A 1
H102 1 0.4007 0.8293 0.434 0.633(5) 0.097 Uiso calc PR A 1
C103 1 0.4230(2) 0.7206(6) 0.3582(4) 0.633(5) 0.107(3) Uani d PGU A 1
H103 1 0.3984 0.6613 0.3323 0.633(5) 0.128 Uiso calc PR A 1
C104 1 0.4584(3) 0.7084(6) 0.3361(4) 0.633(5) 0.118(4) Uani d PGU A 1
H104 1 0.4575 0.6411 0.2953 0.633(5) 0.142 Uiso calc PR A 1
C105 1 0.4952(2) 0.7969(7) 0.3749(4) 0.633(5) 0.094(2) Uani d PGU A 1
H105 1 0.5188 0.7888 0.3601 0.633(5) 0.112 Uiso calc PR A 1
C106 1 0.49655(19) 0.8976(6) 0.4359(4) 0.633(5) 0.0677(19) Uani d PGU . 1
C107 1 0.4660(3) 1.0148(11) 0.5236(6) 0.633(5) 0.070(2) Uani d PU . 1
Cl1 1 0.42148(9) 1.0304(3) 0.55190(19) 0.633(5) 0.0943(10) Uani d PU A 1
C201 1 0.4568(3) 0.9534(12) 0.4840(8) 0.367(5) 0.071(3) Uani d PGU A 2
C202 1 0.4134(3) 0.9083(11) 0.4634(9) 0.367(5) 0.112(5) Uani d PGU A 2
H202 1 0.3982 0.8471 0.4148 0.367(5) 0.134 Uiso calc PR A 2
C203 1 0.3929(3) 0.9548(14) 0.5153(11) 0.367(5) 0.130(7) Uani d PGU A 2
H203 1 0.3639 0.9246 0.5015 0.367(5) 0.156 Uiso calc PR A 2
C204 1 0.4158(4) 1.0463(15) 0.5878(10) 0.367(5) 0.130(7) Uani d PGU A 2
H204 1 0.402 1.0773 0.6225 0.367(5) 0.157 Uiso calc PR A 2
C205 1 0.4591(4) 1.0913(13) 0.6084(8) 0.367(5) 0.101(4) Uani d PGU A 2
H205 1 0.4744 1.1525 0.6569 0.367(5) 0.121 Uiso calc PR A 2
C206 1 0.4796(3) 1.0449(12) 0.5565(8) 0.367(5) 0.077(4) Uani d PGU . 2
C207 1 0.4761(6) 0.9097(18) 0.4329(14) 0.367(5) 0.078(4) Uani d PU . 2
Cl2 1 0.4495(2) 0.7900(8) 0.3418(5) 0.367(5) 0.156(3) Uani d PU A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0456(14) 0.0400(13) 0.0438(14) -0.0049(11) 0.0261(12) 0.0008(11)
C2 0.0424(13) 0.0350(12) 0.0413(13) -0.0027(10) 0.0234(11) -0.0013(11)
C11 0.0457(15) 0.0435(15) 0.078(2) -0.0025(15) 0.0450(16) 0.0006(13)
C12 0.0515(16) 0.0384(14) 0.084(2) -0.0032(14) 0.0481(17) 0.0038(13)
C13 0.0363(13) 0.0483(16) 0.0511(15) 0.0054(12) 0.0306(12) 0.0079(11)
C14 0.0543(19) 0.0471(18) 0.119(4) -0.0040(19) 0.062(2) -0.0031(14)
C15 0.058(2) 0.0416(16) 0.132(4) -0.009(2) 0.066(3) 0.0003(15)
C16 0.0413(14) 0.0566(17) 0.0545(16) 0.0072(14) 0.0343(13) 0.0105(13)
C21 0.0483(16) 0.0538(17) 0.0536(16) 0.0170(13) 0.0359(14) 0.0171(13)
C22 0.0491(15) 0.0536(17) 0.0527(16) 0.0121(14) 0.0370(14) 0.0114(14)
C23 0.0315(11) 0.0433(13) 0.0431(13) -0.0001(11) 0.0234(10) 0.0052(10)
C24 0.0393(13) 0.0413(14) 0.0682(18) 0.0128(13) 0.0343(14) 0.0096(11)
C25 0.0370(13) 0.0444(15) 0.0668(18) 0.0124(13) 0.0335(13) 0.0065(11)
C26 0.0356(12) 0.0556(17) 0.0502(15) 0.0023(13) 0.0285(12) 0.0088(12)
N1 0.0653(17) 0.0372(13) 0.0607(15) -0.0075(11) 0.0369(14) 0.0016(12)
N2 0.0574(15) 0.0382(12) 0.0579(14) 0.0025(11) 0.0387(13) 0.0019(11)
N11 0.0395(11) 0.0438(13) 0.0615(15) -0.0040(11) 0.0355(11) 0.0025(10)
O11 0.0608(15) 0.0830(19) 0.106(2) 0.0422(17) 0.0642(17) 0.0263(14)
N21 0.0345(10) 0.0390(11) 0.0482(12) 0.0031(9) 0.0268(10) 0.0048(9)
N22 0.0522(16) 0.079(2) 0.102(3) 0.041(2) 0.0558(18) 0.0314(16)
N12 0.0577(16) 0.075(2) 0.083(2) 0.0306(17) 0.0560(16) 0.0283(15)
O21 0.0479(11) 0.0729(16) 0.0620(13) 0.0166(12) 0.0412(11) 0.0149(11)
S1 0.0736(6) 0.0556(5) 0.0495(4) -0.0006(4) 0.0200(4) 0.0311(5)
S2 0.0862(6) 0.0549(5) 0.0509(4) -0.0050(4) 0.0347(4) -0.0328(5)
Cd1 0.03757(11) 0.03169(11) 0.05044(13) 0.00293(7) 0.03092(9) 0.00464(7)
C101 0.067(5) 0.079(5) 0.054(4) 0.012(3) 0.022(3) 0.010(4)
C102 0.078(4) 0.077(5) 0.071(4) 0.015(3) 0.022(3) 0.009(3)
C103 0.103(6) 0.109(7) 0.081(5) -0.003(4) 0.021(5) -0.026(6)
C104 0.141(9) 0.110(9) 0.088(6) -0.026(6) 0.043(6) -0.010(7)
C105 0.093(5) 0.104(6) 0.072(4) -0.006(4) 0.029(4) 0.018(4)
C106 0.071(5) 0.069(4) 0.054(3) 0.008(3) 0.023(4) 0.015(4)
C107 0.067(5) 0.088(6) 0.043(4) 0.012(3) 0.017(4) 0.024(4)
Cl1 0.0953(18) 0.1021(17) 0.0973(16) 0.0284(14) 0.0553(14) 0.0302(14)
C201 0.045(5) 0.086(11) 0.060(9) 0.023(5) 0.006(5) -0.003(6)
C202 0.056(6) 0.109(12) 0.153(14) 0.057(9) 0.036(8) 0.009(6)
C203 0.077(10) 0.124(15) 0.19(2) 0.068(11) 0.067(11) 0.014(8)
C204 0.113(13) 0.147(18) 0.16(2) 0.068(11) 0.092(15) 0.020(11)
C205 0.086(9) 0.113(12) 0.124(12) 0.025(8) 0.067(10) 0.030(7)
C206 0.071(9) 0.094(10) 0.056(8) 0.019(6) 0.022(7) 0.032(6)
C207 0.060(9) 0.070(8) 0.082(9) 0.004(6) 0.017(6) -0.006(7)
Cl2 0.142(5) 0.154(6) 0.142(5) -0.062(5) 0.043(4) -0.046(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.157(4)
C1 S1 1.637(3)
C2 N2 1.155(4)
C2 S2 1.633(3)
C11 N11 1.323(4)
C11 C12 1.388(4)
C12 C13 1.367(4)
C13 C14 1.370(4)
C13 C16 1.506(4)
C14 C15 1.373(5)
C15 N11 1.332(4)
C16 O11 1.226(4)
C16 N12 1.311(4)
C21 N21 1.334(4)
C21 C22 1.380(4)
C22 C23 1.380(4)
C23 C24 1.385(4)
C23 C26 1.503(3)
C24 C25 1.382(4)
C25 N21 1.324(4)
C26 O21 1.234(4)
C26 N22 1.320(4)
N1 Cd1 2.286(3)
N2 Cd1 2.304(3)
N11 Cd1 2.363(2)
N21 Cd1 2.346(2)
S1 Cd1 2.7081(9)
S2 Cd1 2.7977(9)
Cd1 N1 2.286(3)
Cd1 N11 2.363(2)
Cd1 S2 2.7977(9)
C101 C102 1.39
C101 C106 1.39
C101 C107 1.442(10)
C102 C103 1.39
C103 C104 1.39
C104 C105 1.39
C105 C106 1.39
C106 C107 1.400(12)
C107 C106 1.400(14)
C107 Cl1 1.755(10)
C201 C207 1.34(2)
C201 C202 1.39
C201 C206 1.39
C202 C203 1.39
C203 C204 1.39
C204 C205 1.39
C205 C206 1.39
C206 C207 1.47(2)
C207 C206 1.47(2)
C207 Cl2 1.769(19)