#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180364 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203367.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_7203367
loop_
_publ_author_name
'Zhang, Yuan-Zhu'
'Duan, Gong-Ping'
'Sato, Osamu'
'Gao, Song'
_publ_section_title
;
 Structures and magnetism of cyano-bridged grid-like two-dimensional
 4f?3d arrays
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2625
_journal_paper_doi               10.1039/b603050e
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C16 H18 Fe N8 O7 Tb'
_chemical_formula_weight         649.15
_chemical_name_common            TbFe-2D
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.5635(16)
_cell_angle_beta                 90.6115(17)
_cell_angle_gamma                92.7337(12)
_cell_formula_units_Z            2
_cell_length_a                   7.3467(2)
_cell_length_b                   11.7325(3)
_cell_length_c                   13.5919(4)
_cell_measurement_reflns_used    22561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     1146.23(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.1416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9340
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    3.746
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         13.019
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1649P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2499
_reflns_number_gt                3448
_reflns_number_total             5205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603050e.txt
_cod_data_source_block           TbFe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               7203367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Tb1 Tb 0.51742(8) 0.69836(6) 0.78410(4) 0.0173(2) Uani 1 1 d . . .
Fe1 Fe 1.0000 0.5000 1.0000 0.0214(6) Uani 1 2 d S . .
Fe2 Fe 1.0000 0.5000 0.5000 0.0202(6) Uani 1 2 d S . .
O1 O 0.5354(17) 0.8109(9) 0.6595(7) 0.038(3) Uani 1 1 d . . .
O2 O 0.5311(19) 0.8130(10) -0.0512(7) 0.047(3) Uani 1 1 d . . .
O3 O 0.2723(15) 0.8247(10) 0.8055(8) 0.038(3) Uani 1 1 d . . .
O4 O 0.8002(19) 0.8105(15) 0.8057(10) 0.076(5) Uani 1 1 d . . .
O5 O 0.0361(17) 0.8855(11) 0.6687(9) 0.049(3) Uani 1 1 d . . .
O6 O 0.037(2) 0.8836(15) 0.9696(11) 0.070(4) Uani 1 1 d . . .
O7 O -0.086(2) 1.0986(11) 0.6788(9) 0.063(4) Uani 1 1 d . . .
N1 N 0.971(2) 0.2515(14) 0.8716(12) 0.055(4) Uani 1 1 d . . .
N2 N 0.7119(18) 0.5800(14) 0.8648(10) 0.041(4) Uani 1 1 d . . .
N3 N 1.3032(17) 0.5876(12) 0.8753(9) 0.034(3) Uani 1 1 d . . .
N4 N 1.2968(18) 0.5808(12) 0.6644(9) 0.035(3) Uani 1 1 d . . .
N5 N 0.7037(17) 0.5830(12) 0.6533(9) 0.033(3) Uani 1 1 d . . .
N6 N 1.030(2) 0.7503(13) 0.4612(12) 0.052(4) Uani 1 1 d . . .
N7 N 0.5554(18) 0.8028(10) 0.5610(8) 0.030(3) Uani 1 1 d . . .
N8 N 0.5393(19) 0.8066(10) 0.0465(8) 0.030(3) Uani 1 1 d . . .
C1 C 0.982(2) 0.3467(15) 0.9177(11) 0.032(3) Uani 1 1 d . . .
C2 C 0.822(2) 0.5479(13) 0.9123(11) 0.027(3) Uani 1 1 d . . .
C3 C 1.1901(18) 0.5523(12) 0.9200(9) 0.022(3) Uani 1 1 d . . .
C4 C 1.1819(18) 0.5484(11) 0.6046(11) 0.023(3) Uani 1 1 d . . .
C5 C 0.8109(19) 0.5501(13) 0.5964(10) 0.025(3) Uani 1 1 d . . .
C6 C 1.016(2) 0.6570(14) 0.4744(11) 0.034(4) Uani 1 1 d . . .
C7 C 0.492(2) 0.7087(13) 0.4933(11) 0.034(4) Uani 1 1 d . . .
H7 H 0.4444 0.6439 0.5157 0.041 Uiso 1 1 calc R . .
C8 C 0.4963(19) 0.7065(12) 0.3952(11) 0.027(3) Uani 1 1 d . . .
H8 H 0.4500 0.6408 0.3503 0.033 Uiso 1 1 calc R . .
C9 C 0.638(2) 0.8942(14) 0.5278(11) 0.034(4) Uani 1 1 d . . .
H9 H 0.6928 0.9559 0.5740 0.041 Uiso 1 1 calc R . .
C10 C 0.642(2) 0.8966(14) 0.4295(11) 0.037(4) Uani 1 1 d . . .
H10 H 0.6925 0.9620 0.4091 0.045 Uiso 1 1 calc R . .
C11 C 0.571(2) 0.8035(13) 0.3581(11) 0.032(3) Uani 1 1 d . . .
C12 C 0.560(2) 0.8042(14) 0.2482(10) 0.031(3) Uani 1 1 d . . .
C13 C 0.559(3) 0.9082(17) 0.2139(13) 0.055(5) Uani 1 1 d . . .
H13 H 0.5631 0.9786 0.2600 0.066 Uiso 1 1 calc R . .
C14 C 0.554(3) 0.9085(16) 0.1136(12) 0.059(6) Uani 1 1 d . . .
H14 H 0.5604 0.9786 0.0915 0.071 Uiso 1 1 calc R . .
C15 C 0.5389(19) 0.7069(13) 0.0773(10) 0.026(3) Uani 1 1 d . . .
H15 H 0.5352 0.6373 0.0302 0.031 Uiso 1 1 calc R . .
C16 C 0.544(2) 0.7044(13) 0.1767(11) 0.029(3) Uani 1 1 d . . .
H16 H 0.5367 0.6329 0.1964 0.035 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
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
O1 Tb1 O2 112.8(4) . 1_556 ?
O1 Tb1 O3 71.9(4) . . ?
O2 Tb1 O3 70.5(4) 1_556 . ?
O1 Tb1 O4 71.5(4) . . ?
O2 Tb1 O4 71.7(5) 1_556 . ?
O3 Tb1 O4 109.7(6) . . ?
O1 Tb1 N2 139.0(4) . . ?
O2 Tb1 N2 80.6(5) 1_556 . ?
O3 Tb1 N2 145.5(4) . . ?
O4 Tb1 N2 77.4(5) . . ?
O1 Tb1 N4 82.3(4) . 1_455 ?
O2 Tb1 N4 140.1(5) 1_556 1_455 ?
O3 Tb1 N4 80.7(4) . 1_455 ?
O4 Tb1 N4 146.3(4) . 1_455 ?
N2 Tb1 N4 112.7(5) . 1_455 ?
O1 Tb1 N5 76.4(4) . . ?
O2 Tb1 N5 143.1(4) 1_556 . ?
O3 Tb1 N5 142.1(4) . . ?
O4 Tb1 N5 78.6(5) . . ?
N2 Tb1 N5 71.8(4) . . ?
N4 Tb1 N5 74.8(4) 1_455 . ?
O1 Tb1 N3 143.8(4) . 1_455 ?
O2 Tb1 N3 77.6(4) 1_556 1_455 ?
O3 Tb1 N3 80.2(4) . 1_455 ?
O4 Tb1 N3 141.7(4) . 1_455 ?
N2 Tb1 N3 75.4(4) . 1_455 ?
N4 Tb1 N3 70.5(4) 1_455 1_455 ?
N5 Tb1 N3 116.9(5) . 1_455 ?
C1 Fe1 C1 180.000(4) 2_767 . ?
C1 Fe1 C3 87.1(6) 2_767 . ?
C1 Fe1 C3 92.9(6) . . ?
C1 Fe1 C3 92.9(6) 2_767 2_767 ?
C1 Fe1 C3 87.1(6) . 2_767 ?
C3 Fe1 C3 180.000(3) . 2_767 ?
C1 Fe1 C2 89.0(6) 2_767 2_767 ?
C1 Fe1 C2 91.0(6) . 2_767 ?
C3 Fe1 C2 91.3(6) . 2_767 ?
C3 Fe1 C2 88.7(6) 2_767 2_767 ?
C1 Fe1 C2 91.0(6) 2_767 . ?
C1 Fe1 C2 89.0(6) . . ?
C3 Fe1 C2 88.7(6) . . ?
C3 Fe1 C2 91.3(6) 2_767 . ?
C2 Fe1 C2 180.000(5) 2_767 . ?
C4 Fe2 C4 180.000(2) . 2_766 ?
C4 Fe2 C6 91.7(6) . 2_766 ?
C4 Fe2 C6 88.3(6) 2_766 2_766 ?
C4 Fe2 C6 88.3(6) . . ?
C4 Fe2 C6 91.7(6) 2_766 . ?
C6 Fe2 C6 180.00(18) 2_766 . ?
C4 Fe2 C5 90.4(6) . 2_766 ?
C4 Fe2 C5 89.6(6) 2_766 2_766 ?
C6 Fe2 C5 88.0(6) 2_766 2_766 ?
C6 Fe2 C5 92.0(6) . 2_766 ?
C4 Fe2 C5 89.6(6) . . ?
C4 Fe2 C5 90.4(6) 2_766 . ?
C6 Fe2 C5 92.0(6) 2_766 . ?
C6 Fe2 C5 88.0(6) . . ?
C5 Fe2 C5 180.000(3) 2_766 . ?
N7 O1 Tb1 142.3(9) . . ?
N8 O2 Tb1 143.1(9) . 1_554 ?
C2 N2 Tb1 164.8(14) . . ?
C3 N3 Tb1 169.2(13) . 1_655 ?
C4 N4 Tb1 165.3(12) . 1_655 ?
C5 N5 Tb1 166.2(12) . . ?
O1 N7 C7 122.1(12) . . ?
O1 N7 C9 118.8(12) . . ?
C7 N7 C9 119.0(12) . . ?
C15 N8 O2 122.9(12) . . ?
C15 N8 C14 120.3(12) . . ?
O2 N8 C14 116.7(12) . . ?
N1 C1 Fe1 177.0(15) . . ?
N2 C2 Fe1 176.2(13) . . ?
N3 C3 Fe1 177.2(13) . . ?
N4 C4 Fe2 176.3(13) . . ?
N5 C5 Fe2 177.6(14) . . ?
N6 C6 Fe2 177.9(16) . . ?
C8 C7 N7 121.6(14) . . ?
C7 C8 C11 120.8(14) . . ?
C10 C9 N7 121.1(14) . . ?
C9 C10 C11 121.1(16) . . ?
C10 C11 C8 116.1(14) . . ?
C10 C11 C12 123.6(14) . . ?
C8 C11 C12 120.2(14) . . ?
C16 C12 C13 116.3(14) . . ?
C16 C12 C11 122.5(14) . . ?
C13 C12 C11 121.1(15) . . ?
C14 C13 C12 121.0(17) . . ?
N8 C14 C13 119.7(16) . . ?
N8 C15 C16 120.9(13) . . ?
C15 C16 C12 121.6(14) . . ?
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 O1 2.348(10) . ?
Tb1 O2 2.368(10) 1_556 ?
Tb1 O3 2.370(11) . ?
Tb1 O4 2.388(12) . ?
Tb1 N2 2.437(13) . ?
Tb1 N4 2.451(13) 1_455 ?
Tb1 N5 2.475(13) . ?
Tb1 N3 2.489(12) 1_455 ?
Fe1 C1 1.917(17) 2_767 ?
Fe1 C1 1.917(17) . ?
Fe1 C3 1.931(13) . ?
Fe1 C3 1.931(13) 2_767 ?
Fe1 C2 1.938(15) 2_767 ?
Fe1 C2 1.938(15) . ?
Fe2 C4 1.922(14) . ?
Fe2 C4 1.922(14) 2_766 ?
Fe2 C6 1.941(17) 2_766 ?
Fe2 C6 1.941(17) . ?
Fe2 C5 1.950(15) 2_766 ?
Fe2 C5 1.950(15) . ?
O1 N7 1.333(14) . ?
O2 N8 1.346(15) . ?
O2 Tb1 2.368(10) 1_554 ?
N1 C1 1.16(2) . ?
N2 C2 1.152(19) . ?
N3 C3 1.145(17) . ?
N3 Tb1 2.489(12) 1_655 ?
N4 C4 1.161(18) . ?
N4 Tb1 2.451(13) 1_655 ?
N5 C5 1.136(18) . ?
N6 C6 1.14(2) . ?
N7 C7 1.348(18) . ?
N7 C9 1.364(19) . ?
N8 C15 1.318(18) . ?
N8 C14 1.35(2) . ?
C7 C8 1.33(2) . ?
C8 C11 1.42(2) . ?
C9 C10 1.34(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.50(2) . ?
C12 C16 1.36(2) . ?
C12 C13 1.39(2) . ?
C13 C14 1.36(2) . ?
C15 C16 1.36(2) . ?
