data_2012962
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m478
_journal_page_last  m480
_publ_section_title
;
Tetraaqua-1\k^4^O-bis(\e-caprolactam-1\kO)-\m-cyano-1:2\k^2^N:C-pentacyano-
2\k^5^C-iron(III)yttrium(III), a novel cyano-bridged binuclear complex
;
loop_
_publ_author_name
  'Zhou, Bei Chuan'
  'Kou, Hui-Zhong'
  'He, Yi'
  'Xiong, Ming'
  'Wang, Ru-Ji'
  'Li, Yadong'
_chemical_formula_moiety  'C18 H30 Fe N8 O6 Y'
_chemical_formula_sum  'C18 H30 Fe N8 O6 Y'
_chemical_formula_structural  '[Fe Y (C6 H11 N O)2 (C N)6 (H2 O)4]'
_chemical_formula_iupac  '[Fe Y (C6 H11 N O)2 (C N)6 (H2 O)4]'
_chemical_formula_weight  599.26
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
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'
_cell_length_a  14.006(3)
_cell_length_b  12.951(3)
_cell_length_c  15.011(3)
_cell_angle_alpha  90
_cell_angle_beta  104.15(3)
_cell_angle_gamma  90
_cell_volume  2640.3(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.508
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Y 0.0000 0.77158(2) 0.2500 0.02047(8) Uani d S 1 . . Y
  Fe 0.0000 1.19406(3) 0.2500 0.01897(10) Uani d S 1 . . Fe
  O1 0.12658(14) 0.80234(15) 0.36757(14) 0.0413(5) Uani d . 1 . . O
  O2 0.09388(15) 0.62302(15) 0.24751(18) 0.0571(7) Uani d . 1 . . O
  H21 0.1527 0.6183 0.2419 0.069 Uiso d R 1 . . H
  H20 0.0822 0.5597 0.2553 0.069 Uiso d R 1 . . H
  O3 -0.09493(15) 0.80271(17) 0.35407(14) 0.0463(5) Uani d . 1 . . O
  H30 -0.1511 0.7738 0.3407 0.056 Uiso d R 1 . . H
  H31 -0.0658 0.8119 0.4103 0.056 Uiso d R 1 . . H
  N1 0.0000 1.4318(2) 0.2500 0.0479(9) Uani d S 1 . . N
  N2 0.0225(2) 1.1874(2) 0.45933(18) 0.0539(7) Uani d . 1 . . N
  N3 0.22582(18) 1.1919(2) 0.2837(2) 0.0479(6) Uani d . 1 . . N
  N4 0.0000 0.9570(2) 0.2500 0.0425(8) Uani d S 1 . . N
  N5 0.1558(2) 0.9120(2) 0.4853(2) 0.0605(8) Uani d . 1 . . N
  H5A 0.0943 0.9075 0.4840 0.073 Uiso calc R 1 . . H
  C1 0.0000 1.3433(3) 0.2500 0.0306(7) Uani d S 1 . . C
  C2 0.01371(18) 1.1917(2) 0.38158(19) 0.0314(5) Uani d . 1 . . C
  C3 0.14200(18) 1.19343(18) 0.27128(18) 0.0285(5) Uani d . 1 . . C
  C4 0.0000 1.0450(3) 0.2500 0.0295(7) Uani d S 1 . . C
  C5 0.2920(3) 0.8568(3) 0.4244(3) 0.0507(13) Uani d PD 0.824(10) . . C
  H5B 0.3263 0.8257 0.4813 0.061 Uiso d PR 0.824(10) . . H
  H5C 0.3006 0.8128 0.3755 0.061 Uiso d PR 0.824(10) . . H
  C5' 0.2475(9) 0.9120(14) 0.3679(8) 0.0507(13) Uani d PD 0.176(10) . . C
  H5'A 0.2660 0.8580 0.3316 0.061 Uiso d PR 0.176(10) . . H
  H5'B 0.2093 0.9609 0.3258 0.061 Uiso d PR 0.176(10) . . H
  C6 0.3386(3) 0.9559(4) 0.4163(4) 0.0925(16) Uani d D 1 . . C
  H6A 0.3594 0.9929 0.3690 0.111 Uiso d PR 0.176(10) . . H
  H6B 0.3855 0.9012 0.4346 0.111 Uiso d PR 0.176(10) . . H
  H6C 0.2956 0.9922 0.3655 0.111 Uiso d PR 0.824(10) . . H
  H6D 0.3999 0.9430 0.3991 0.111 Uiso d PR 0.824(10) . . H
  C7 0.3590(3) 1.0280(3) 0.4956(3) 0.0793(13) Uani d . 1 . . C
  H7A 0.3888 1.0900 0.4781 0.095 Uiso calc R 1 . . H
  H7B 0.4070 0.9961 0.5457 0.095 Uiso calc R 1 . . H
  C8 0.2714(4) 1.0590(4) 0.5303(4) 0.0952(17) Uani d . 1 . . C
  H8A 0.2940 1.1043 0.5827 0.114 Uiso calc R 1 . . H
  H8B 0.2275 1.0989 0.4827 0.114 Uiso calc R 1 . . H
  C9 0.2150(3) 0.9768(4) 0.5574(3) 0.0839(14) Uani d . 1 . . C
  H9A 0.1714 1.0073 0.5913 0.101 Uiso calc R 1 . . H
  H9B 0.2604 0.9323 0.5997 0.101 Uiso calc R 1 . . H
  C10 0.1851(2) 0.8600(2) 0.4224(2) 0.0444(7) Uani d D 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Y 0.02200(14) 0.01577(14) 0.02371(15) 0.000 0.00572(11) 0.000
  Fe 0.0189(2) 0.0149(2) 0.0240(2) 0.000 0.00688(17) 0.000
  O1 0.0365(11) 0.0409(11) 0.0392(11) -0.0055(8) -0.0044(9) -0.0054(8)
  O2 0.0365(11) 0.0215(9) 0.124(2) 0.0016(8) 0.0396(13) -0.0001(11)
  O3 0.0361(11) 0.0717(15) 0.0348(11) -0.0177(10) 0.0158(9) -0.0194(10)
  N1 0.061(2) 0.0219(16) 0.062(3) 0.000 0.0188(19) 0.000
  N2 0.0506(16) 0.082(2) 0.0309(13) -0.0053(14) 0.0141(12) -0.0024(13)
  N3 0.0271(12) 0.0602(16) 0.0576(17) 0.0007(11) 0.0127(11) 0.0081(13)
  N4 0.053(2) 0.0181(14) 0.056(2) 0.000 0.0123(17) 0.000
  N5 0.0412(15) 0.082(2) 0.0624(19) -0.0184(14) 0.0215(13) -0.0323(16)
  C1 0.0330(18) 0.0220(16) 0.039(2) 0.000 0.0126(15) 0.000
  C2 0.0266(12) 0.0360(13) 0.0327(14) -0.0019(10) 0.0092(10) -0.0021(11)
  C3 0.0260(12) 0.0266(11) 0.0338(13) -0.0014(9) 0.0094(10) 0.0017(10)
  C4 0.0320(18) 0.0219(15) 0.0346(19) 0.000 0.0079(14) 0.000
  C5 0.037(2) 0.055(3) 0.061(3) -0.0021(16) 0.0136(18) -0.0164(19)
  C5' 0.037(2) 0.055(3) 0.061(3) -0.0021(16) 0.0136(18) -0.0164(19)
  C6 0.075(3) 0.104(4) 0.117(4) -0.036(3) 0.058(3) -0.033(3)
  C7 0.058(2) 0.070(3) 0.111(4) -0.028(2) 0.022(2) -0.025(3)
  C8 0.085(3) 0.083(3) 0.120(4) -0.021(3) 0.028(3) -0.055(3)
  C9 0.087(3) 0.103(3) 0.071(3) -0.028(3) 0.038(2) -0.052(3)
  C10 0.0351(15) 0.0492(18) 0.0472(18) -0.0095(12) 0.0069(13) -0.0121(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Y O1 2 2.211(2) no
  Y O1 . 2.211(2) yes
  Y O2 . 2.3359(19) yes
  Y O3 . 2.321(2) yes
  Y O3 2 2.321(2) no
  Y O2 2 2.3359(19) no
  Y N4 . 2.401(3) yes
  Fe C1 . 1.933(3) yes
  Fe C2 . 1.937(3) yes
  Fe C3 2 1.936(2) no
  Fe C3 . 1.936(2) yes
  Fe C4 . 1.930(3) yes
  Fe C2 2 1.937(3) no
  O1 C10 . 1.256(3) no
  O2 H21 . 0.8500 no
  O2 H20 . 0.8499 no
  O3 H30 . 0.8495 no
  O3 H31 . 0.8512 no
  N1 C1 . 1.146(4) yes
  N2 C2 . 1.145(4) yes
  N3 C3 . 1.143(3) yes
  N4 C4 . 1.140(5) yes
  N5 C10 . 1.304(4) no
  N5 C9 . 1.458(4) no
  N5 H5A . 0.8600 no
  C5 C6 . 1.458(5) no
  C5 C10 . 1.491(4) no
  C5 H5B . 0.9600 no
  C5 H5C . 0.9599 no
  C5' C6 . 1.422(9) no
  C5' C10 . 1.496(9) no
  C5' H5'A . 0.9599 no
  C5' H5'B . 0.9600 no
  C6 C7 . 1.484(6) no
  C6 H6A . 0.9600 no
  C6 H6B . 0.9600 no
  C6 H6C . 0.9700 no
  C6 H6D . 0.9700 no
  C7 C8 . 1.501(6) no
  C7 H7A . 0.9700 no
  C7 H7B . 0.9700 no
  C8 C9 . 1.442(6) no
  C8 H8A . 0.9700 no
  C8 H8B . 0.9700 no
  C9 H9A . 0.9700 no
  C9 H9B . 0.9700 no