#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005070.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_7005070
loop_
_publ_author_name
'Zhao, Hanhua'
'Lopez, Nazario'
'Prosvirin, Andrey'
'Chifotides, Helen T.'
'Dunbar, Kim R.'
_publ_section_title
;
 Lanthanide-3d cyanometalate chains Ln(III)-M(III) (Ln=Pr, Nd, Sm, Eu,
 Gd, Tb; M=Fe) with the tridentate ligand
 2,4,6-tri(2-pyridyl)-1,3,5-triazine (tptz): evidence of ferromagnetic
 interactions for the Sm(III)-M(III) compounds (M=Fe, Cr).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              878
_journal_page_last               888
_journal_paper_doi               10.1039/b616016f
_journal_year                    2007
_chemical_formula_moiety         '[Tb(tptz)(H2O)4Fe(CN)6]8H2O'
_chemical_formula_sum            'C24 H36 Fe N12 O12 Tb'
_chemical_formula_weight         899.42
_chemical_name_common
;
Catena-(trans-biscyano-tetra-agua-(2,4,6-tri(2-pyridyl)-1,3,5-
triazine)-tetracyano-iron(iii)-terbium(iii) octahydrate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.017(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.951(4)
_cell_length_b                   14.086(4)
_cell_length_c                   31.266(8)
_cell_measurement_temperature    110(2)
_cell_volume                     6845(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20122
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.550
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_correction_T_min  0.8417
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.830
_refine_diff_density_min         -2.146
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          1.876
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+67.3035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                6024
_reflns_number_total             7611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616016f.txt
_cod_data_source_block           compound6
_cod_original_cell_volume        6844(3)
_cod_database_code               7005070
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_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
Tb1 Tb 0.46526(2) 0.19606(2) 0.104583(10) 0.01983(9) Uani 1 1 d . . .
Fe1 Fe 0.25587(6) 0.50590(7) 0.10833(3) 0.0197(2) Uani 1 1 d . . .
N12 N 0.6890(4) 0.0053(5) 0.3216(2) 0.0363(16) Uani 1 1 d . . .
N7 N 0.5338(4) 0.2962(4) 0.17293(18) 0.0242(12) Uani 1 1 d . . .
C2 C 0.1744(4) 0.6019(5) 0.1155(2) 0.0228(14) Uani 1 1 d . . .
C1 C 0.3324(4) 0.4047(5) 0.1010(2) 0.0239(14) Uani 1 1 d . . .
C12 C 0.5672(4) 0.1492(5) 0.2119(2) 0.0214(14) Uani 1 1 d . . .
N2 N 0.1208(4) 0.6558(4) 0.11722(17) 0.0215(12) Uani 1 1 d . . .
C11 C 0.5710(4) 0.2540(4) 0.2119(2) 0.0204(14) Uani 1 1 d . . .
O4 O 0.3494(3) 0.1732(4) 0.14250(17) 0.0356(13) Uani 1 1 d . . .
C13 C 0.5227(4) 0.0099(4) 0.1779(2) 0.0206(14) Uani 1 1 d . . .
C10 C 0.6115(5) 0.3031(5) 0.2483(2) 0.0336(17) Uani 1 1 d . . .
H10 H 0.6382 0.2700 0.2743 0.040 Uiso 1 1 calc R . .
N10 N 0.6098(4) 0.1035(4) 0.24824(18) 0.0225(12) Uani 1 1 d . . .
C19 C 0.6053(4) 0.0100(5) 0.2462(2) 0.0225(14) Uani 1 1 d . . .
C6 C 0.2881(5) 0.5805(5) 0.0629(2) 0.0291(16) Uani 1 1 d . . .
C24 C 0.7379(5) -0.0433(6) 0.3541(3) 0.041(2) Uani 1 1 d . . .
H24 H 0.7624 -0.0103 0.3804 0.049 Uiso 1 1 calc R . .
C8 C 0.5764(5) 0.4461(6) 0.2078(3) 0.044(2) Uani 1 1 d . . .
H8 H 0.5772 0.5134 0.2055 0.052 Uiso 1 1 calc R . .
N11 N 0.5609(4) -0.0407(4) 0.21248(19) 0.0242(13) Uani 1 1 d . . .
C5 C 0.1642(5) 0.4484(5) 0.0647(2) 0.0264(16) Uani 1 1 d . . .
C3 C 0.3472(5) 0.5656(5) 0.1518(2) 0.0286(16) Uani 1 1 d . . .
C9 C 0.6138(5) 0.4019(6) 0.2473(3) 0.043(2) Uani 1 1 d . . .
H9 H 0.6398 0.4377 0.2725 0.052 Uiso 1 1 calc R . .
N3 N 0.4011(5) 0.6019(5) 0.1772(2) 0.051(2) Uani 1 1 d . . .
C4 C 0.2242(5) 0.4229(6) 0.1514(2) 0.0311(17) Uani 1 1 d . . .
O3 O 0.3410(4) 0.1767(4) 0.04465(18) 0.0481(16) Uani 1 1 d . . .
C14 C 0.4773(4) -0.0409(5) 0.1381(2) 0.0242(15) Uani 1 1 d . . .
N6 N 0.3082(5) 0.6243(5) 0.0356(2) 0.0488(19) Uani 1 1 d . . .
C20 C 0.6554(4) -0.0455(5) 0.2841(2) 0.0252(15) Uani 1 1 d . . .
C21 C 0.6673(5) -0.1426(5) 0.2801(3) 0.0325(17) Uani 1 1 d . . .
H21 H 0.6409 -0.1751 0.2539 0.039 Uiso 1 1 calc R . .
C23 C 0.7555(5) -0.1397(7) 0.3520(3) 0.047(2) Uani 1 1 d . . .
H23 H 0.7930 -0.1700 0.3760 0.056 Uiso 1 1 calc R . .
N8 N 0.5229(3) 0.1051(4) 0.17583(17) 0.0173(11) Uani 1 1 d . . .
C15 C 0.4698(5) -0.1388(5) 0.1387(3) 0.0373(19) Uani 1 1 d . . .
H15 H 0.4940 -0.1743 0.1644 0.045 Uiso 1 1 calc R . .
C18 C 0.4011(5) -0.0328(6) 0.0668(3) 0.0376(19) Uani 1 1 d . . .
H18 H 0.3767 0.0039 0.0416 0.045 Uiso 1 1 calc R . .
O1 O 0.5042(4) 0.1393(6) 0.03708(18) 0.0574(19) Uani 1 1 d . . .
C16 C 0.4260(6) -0.1833(6) 0.1008(3) 0.052(3) Uani 1 1 d . . .
H16 H 0.4200 -0.2505 0.0999 0.062 Uiso 1 1 calc R . .
N9 N 0.4436(4) 0.0119(5) 0.10312(19) 0.0324(15) Uani 1 1 d . . .
C22 C 0.7187(5) -0.1913(6) 0.3152(3) 0.0397(19) Uani 1 1 d . . .
H22 H 0.7280 -0.2577 0.3137 0.048 Uiso 1 1 calc R . .
N5 N 0.1097(5) 0.4167(6) 0.0389(2) 0.053(2) Uani 1 1 d . . .
C7 C 0.5383(5) 0.3921(5) 0.1721(3) 0.0312(17) Uani 1 1 d . . .
H7 H 0.5137 0.4237 0.1454 0.037 Uiso 1 1 calc R . .
C17 C 0.3917(6) -0.1301(6) 0.0648(3) 0.050(2) Uani 1 1 d . . .
H17 H 0.3614 -0.1597 0.0386 0.060 Uiso 1 1 calc R . .
N4 N 0.2083(5) 0.3662(7) 0.1749(2) 0.060(2) Uani 1 1 d . . .
N1 N 0.3764(4) 0.3415(4) 0.09944(19) 0.0284(13) Uani 1 1 d . . .
O2 O 0.5294(4) 0.3233(4) 0.0723(2) 0.0486(16) Uani 1 1 d . . .
O10 O 0.5353(11) -0.3135(10) 0.2383(6) 0.196(8) Uani 1 1 d . . .
O5 O 0.4336(13) 0.4562(15) 0.0151(8) 0.420(12) Uani 1 1 d . . .
O11 O 0.6708(14) -0.3208(11) 0.2007(6) 0.238(9) Uani 1 1 d . . .
O9 O 0.862(3) 0.1592(19) 0.3373(11) 0.85(2) Uani 1 1 d . . .
O7 O 0.1697(14) 0.2193(17) 0.1041(12) 0.351(17) Uani 1 1 d . . .
O8 O 0.6572(4) 0.2751(5) 0.0348(2) 0.0593(19) Uani 1 1 d . . .
O6 O 0.1720(7) 0.2001(10) 0.0312(6) 0.173(7) Uani 1 1 d . . .
O12 O 0.549(3) -0.425(3) 0.094(2) 0.79(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O3 96.4(2) . . ?
O2 Tb1 O4 138.39(18) . . ?
O3 Tb1 O4 77.4(2) . . ?
O2 Tb1 O1 70.6(2) . . ?
O3 Tb1 O1 67.7(2) . . ?
O4 Tb1 O1 137.80(19) . . ?
O2 Tb1 N1 69.26(19) . . ?
O3 Tb1 N1 71.7(2) . . ?
O4 Tb1 N1 69.78(19) . . ?
O1 Tb1 N1 117.6(2) . . ?
O2 Tb1 N2 74.49(18) . 3_545 ?
O3 Tb1 N2 135.35(19) . 3_545 ?
O4 Tb1 N2 137.11(17) . 3_545 ?
O1 Tb1 N2 68.11(18) . 3_545 ?
N1 Tb1 N2 137.28(19) . 3_545 ?
O2 Tb1 N8 129.69(19) . . ?
O3 Tb1 N8 133.67(19) . . ?
O4 Tb1 N8 70.85(17) . . ?
O1 Tb1 N8 118.3(2) . . ?
N1 Tb1 N8 124.05(18) . . ?
N2 Tb1 N8 66.25(17) 3_545 . ?
O2 Tb1 N7 78.4(2) . . ?
O3 Tb1 N7 145.28(18) . . ?
O4 Tb1 N7 84.01(18) . . ?
O1 Tb1 N7 137.98(18) . . ?
N1 Tb1 N7 74.45(18) . . ?
N2 Tb1 N7 76.85(17) 3_545 . ?
N8 Tb1 N7 63.32(17) . . ?
O2 Tb1 N9 143.3(2) . . ?
O3 Tb1 N9 78.02(19) . . ?
O4 Tb1 N9 76.43(19) . . ?
O1 Tb1 N9 73.8(2) . . ?
N1 Tb1 N9 138.43(19) . . ?
N2 Tb1 N9 84.24(18) 3_545 . ?
N8 Tb1 N9 62.49(17) . . ?
N7 Tb1 N9 125.75(18) . . ?
C2 Fe1 C1 176.9(3) . . ?
C2 Fe1 C6 90.1(3) . . ?
C1 Fe1 C6 91.9(3) . . ?
C2 Fe1 C4 93.2(3) . . ?
C1 Fe1 C4 84.7(3) . . ?
C6 Fe1 C4 175.8(3) . . ?
C2 Fe1 C5 87.3(3) . . ?
C1 Fe1 C5 90.3(3) . . ?
C6 Fe1 C5 89.6(3) . . ?
C4 Fe1 C5 87.9(3) . . ?
C2 Fe1 C3 92.0(3) . . ?
C1 Fe1 C3 90.5(3) . . ?
C6 Fe1 C3 89.8(3) . . ?
C4 Fe1 C3 92.7(3) . . ?
C5 Fe1 C3 179.1(3) . . ?
C24 N12 C20 115.8(7) . . ?
C7 N7 C11 115.9(6) . . ?
C7 N7 Tb1 122.9(5) . . ?
C11 N7 Tb1 121.2(4) . . ?
N2 C2 Fe1 174.6(6) . . ?
N1 C1 Fe1 174.6(6) . . ?
N8 C12 N10 123.9(6) . . ?
N8 C12 C11 118.5(6) . . ?
N10 C12 C11 117.7(6) . . ?
C2 N2 Tb1 149.9(5) . 3_455 ?
C10 C11 N7 123.5(6) . . ?
C10 C11 C12 121.3(6) . . ?
N7 C11 C12 115.2(6) . . ?
N11 C13 N8 124.8(6) . . ?
N11 C13 C14 118.4(6) . . ?
N8 C13 C14 116.7(6) . . ?
C11 C10 C9 119.9(7) . . ?
C19 N10 C12 115.1(6) . . ?
N10 C19 N11 125.8(6) . . ?
N10 C19 C20 118.0(6) . . ?
N11 C19 C20 116.2(6) . . ?
N6 C6 Fe1 179.1(8) . . ?
N12 C24 C23 124.0(8) . . ?
C7 C8 C9 119.6(7) . . ?
C13 N11 C19 114.9(6) . . ?
N5 C5 Fe1 178.5(7) . . ?
N3 C3 Fe1 179.2(7) . . ?
C8 C9 C10 117.4(7) . . ?
N4 C4 Fe1 173.2(8) . . ?
N9 C14 C15 123.2(7) . . ?
N9 C14 C13 116.9(6) . . ?
C15 C14 C13 119.9(7) . . ?
N12 C20 C21 123.6(6) . . ?
N12 C20 C19 116.2(6) . . ?
C21 C20 C19 120.2(7) . . ?
C20 C21 C22 118.8(8) . . ?
C22 C23 C24 120.1(7) . . ?
C12 N8 C13 115.4(5) . . ?
C12 N8 Tb1 121.3(4) . . ?
C13 N8 Tb1 122.6(4) . . ?
C16 C15 C14 117.9(8) . . ?
N9 C18 C17 122.3(8) . . ?
C17 C16 C15 119.3(8) . . ?
C14 N9 C18 117.8(7) . . ?
C14 N9 Tb1 120.8(4) . . ?
C18 N9 Tb1 121.3(5) . . ?
C23 C22 C21 117.6(8) . . ?
N7 C7 C8 123.7(7) . . ?
C16 C17 C18 119.5(8) . . ?
C1 N1 Tb1 172.4(6) . . ?
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
Tb1 O2 2.396(6) . ?
Tb1 O3 2.417(5) . ?
Tb1 O4 2.431(5) . ?
Tb1 O1 2.464(6) . ?
Tb1 N1 2.475(6) . ?
Tb1 N2 2.488(5) 3_545 ?
Tb1 N8 2.554(5) . ?
Tb1 N7 2.588(6) . ?
Tb1 N9 2.616(7) . ?
Fe1 C2 1.923(7) . ?
Fe1 C1 1.924(7) . ?
Fe1 C6 1.929(7) . ?
Fe1 C4 1.934(8) . ?
Fe1 C5 1.937(7) . ?
Fe1 C3 1.945(7) . ?
N12 C24 1.323(9) . ?
N12 C20 1.375(9) . ?
N7 C7 1.353(9) . ?
N7 C11 1.365(8) . ?
C2 N2 1.154(8) . ?
C1 N1 1.142(9) . ?
C12 N8 1.341(8) . ?
C12 N10 1.349(8) . ?
C12 C11 1.477(9) . ?
N2 Tb1 2.488(5) 3_455 ?
C11 C10 1.364(9) . ?
C13 N11 1.324(8) . ?
C13 N8 1.343(8) . ?
C13 C14 1.476(9) . ?
C10 C9 1.392(11) . ?
N10 C19 1.320(8) . ?
C19 N11 1.336(9) . ?
C19 C20 1.492(9) . ?
C6 N6 1.153(10) . ?
C24 C23 1.392(12) . ?
C8 C7 1.373(11) . ?
C8 C9 1.392(12) . ?
C5 N5 1.136(9) . ?
C3 N3 1.151(9) . ?
C4 N4 1.151(10) . ?
C14 N9 1.331(9) . ?
C14 C15 1.385(10) . ?
C20 C21 1.390(10) . ?
C21 C22 1.393(10) . ?
C23 C22 1.375(12) . ?
C15 C16 1.382(11) . ?
C18 N9 1.341(9) . ?
C18 C17 1.378(12) . ?
C16 C17 1.361(13) . ?
O10 O10 1.48(3) 2_655 ?
O11 O9 1.22(5) 4_645 ?
O9 O11 1.22(5) 4_655 ?
