#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205206.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_7205206
loop_
_publ_author_name
'Qian, Jun'
'Zhao, Huajian'
'Wei, Hongyang'
'Li, Jianghua'
'Zhang, Jinfang'
'Yoshikawa, Hirofumi'
'Awaga, Kunio'
'Zhang, Chi'
_publ_section_title
;
 Two 3D coordination assemblies with same cluster configuration showing
 different magnetic behaviors: a ferromagnetic
 {[W(CN)8Co2(DMF)8][NO3]}n and a paramagnetic {W(CN)8Cu2(py)8}n
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              517
_journal_paper_doi               10.1039/c0ce00227e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         C32H56Co2N16O8W
_chemical_formula_sum            'C32 H56 Co2 N16 O8 W'
_chemical_formula_weight         1094.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1408(2)
_cell_length_b                   12.1408(2)
_cell_length_c                   34.7802(8)
_cell_measurement_reflns_used    8753
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.26
_cell_volume                     5126.57(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            13769
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  0.7197
_exptl_absorpt_correction_T_min  0.6203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2002)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2207
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2906
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0256P)²+3.2884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                2602
_reflns_number_total             2906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00227E.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7205206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
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
W1 W -0.5000 -0.2500 0.1250 0.01581(7) Uani 1 4 d S . .
Co1 Co -0.7500 -0.2500 0.2500 0.01830(10) Uani 1 2 d S . .
O1 O -0.81940(14) -0.40515(14) 0.24468(5) 0.0272(4) Uani 1 1 d . . .
O2 O -0.86629(14) -0.18006(14) 0.21158(5) 0.0259(4) Uani 1 1 d . . .
C3 C -0.6657(2) -0.2894(2) 0.10687(7) 0.0223(5) Uani 1 1 d . . .
N2 N -0.90226(19) -0.0874(2) 0.15606(7) 0.0337(5) Uani 1 1 d . . .
C2 C -0.59973(19) -0.27525(19) 0.17543(7) 0.0197(5) Uani 1 1 d . . .
N4 N -0.95318(19) -0.53364(18) 0.24674(8) 0.0358(6) Uani 1 1 d U . .
C1 C -0.9154(2) -0.4340(2) 0.25146(7) 0.0252(5) Uani 1 1 d U . .
H1A H -0.9650 -0.3796 0.2607 0.030 Uiso 1 1 calc R . .
N3 N -0.64848(17) -0.28372(17) 0.20331(6) 0.0227(4) Uani 1 1 d . . .
N1 N -0.75241(19) -0.3104(2) 0.09644(7) 0.0384(6) Uani 1 1 d . . .
C4 C -0.8813(3) -0.6207(3) 0.23323(16) 0.0874(16) Uani 1 1 d U . .
H4A H -0.8087 -0.5898 0.2271 0.131 Uiso 1 1 calc R . .
H4B H -0.9129 -0.6543 0.2101 0.131 Uiso 1 1 calc R . .
H4C H -0.8735 -0.6767 0.2533 0.131 Uiso 1 1 calc R . .
C5 C -1.0198(2) -0.1062(3) 0.15608(9) 0.0465(8) Uani 1 1 d . . .
H5A H -1.0409 -0.1442 0.1798 0.070 Uiso 1 1 calc R . .
H5B H -1.0398 -0.1518 0.1339 0.070 Uiso 1 1 calc R . .
H5C H -1.0583 -0.0355 0.1545 0.070 Uiso 1 1 calc R . .
C6 C -1.0655(2) -0.5634(3) 0.25710(10) 0.0443(8) Uani 1 1 d U . .
H6A H -1.1047 -0.4979 0.2663 0.066 Uiso 1 1 calc R . .
H6B H -1.0641 -0.6191 0.2775 0.066 Uiso 1 1 calc R . .
H6C H -1.1035 -0.5932 0.2345 0.066 Uiso 1 1 calc R . .
C7 C -0.8367(2) -0.1253(2) 0.18315(7) 0.0289(6) Uani 1 1 d . . .
H7A H -0.7604 -0.1094 0.1808 0.035 Uiso 1 1 calc R . .
C8 C -0.8573(3) -0.0287(3) 0.12293(9) 0.0595(11) Uani 1 1 d . . .
H8A H -0.7778 -0.0189 0.1263 0.089 Uiso 1 1 calc R . .
H8B H -0.8927 0.0436 0.1208 0.089 Uiso 1 1 calc R . .
H8C H -0.8712 -0.0713 0.0995 0.089 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'
Co Co 0.3494 0.9721 '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'
W W -0.8490 6.8722 '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'
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
C2 W1 C2 131.57(8) 7_344 12_566 ?
C2 W1 C2 70.91(12) 7_344 . ?
C2 W1 C2 131.57(8) 12_566 . ?
C2 W1 C2 131.57(8) 7_344 14_545 ?
C2 W1 C2 70.91(12) 12_566 14_545 ?
C2 W1 C2 131.57(8) . 14_545 ?
C2 W1 C3 76.74(9) 7_344 12_566 ?
C2 W1 C3 71.50(9) 12_566 12_566 ?
C2 W1 C3 75.78(9) . 12_566 ?
C2 W1 C3 142.40(9) 14_545 12_566 ?
C2 W1 C3 142.40(9) 7_344 . ?
C2 W1 C3 76.74(9) 12_566 . ?
C2 W1 C3 71.50(9) . . ?
C2 W1 C3 75.78(9) 14_545 . ?
C3 W1 C3 94.88(3) 12_566 . ?
C2 W1 C3 71.50(9) 7_344 7_344 ?
C2 W1 C3 75.78(9) 12_566 7_344 ?
C2 W1 C3 142.40(9) . 7_344 ?
C2 W1 C3 76.74(9) 14_545 7_344 ?
C3 W1 C3 94.88(3) 12_566 7_344 ?
C3 W1 C3 146.09(12) . 7_344 ?
C2 W1 C3 75.78(9) 7_344 14_545 ?
C2 W1 C3 142.40(9) 12_566 14_545 ?
C2 W1 C3 76.74(9) . 14_545 ?
C2 W1 C3 71.50(9) 14_545 14_545 ?
C3 W1 C3 146.09(12) 12_566 14_545 ?
C3 W1 C3 94.88(3) . 14_545 ?
C3 W1 C3 94.88(3) 7_344 14_545 ?
O1 Co1 O1 180.00(4) . 13_345 ?
O1 Co1 N3 90.44(7) . 13_345 ?
O1 Co1 N3 89.56(7) 13_345 13_345 ?
O1 Co1 N3 89.56(7) . . ?
O1 Co1 N3 90.44(7) 13_345 . ?
N3 Co1 N3 180.00(7) 13_345 . ?
O1 Co1 O2 87.88(7) . 13_345 ?
O1 Co1 O2 92.12(7) 13_345 13_345 ?
N3 Co1 O2 88.94(7) 13_345 13_345 ?
N3 Co1 O2 91.06(7) . 13_345 ?
O1 Co1 O2 92.12(7) . . ?
O1 Co1 O2 87.88(7) 13_345 . ?
N3 Co1 O2 91.06(7) 13_345 . ?
N3 Co1 O2 88.94(7) . . ?
O2 Co1 O2 180.00(7) 13_345 . ?
C1 O1 Co1 128.47(17) . . ?
C7 O2 Co1 121.49(17) . . ?
N1 C3 W1 178.4(2) . . ?
C7 N2 C5 122.8(2) . . ?
C7 N2 C8 120.6(3) . . ?
C5 N2 C8 116.5(2) . . ?
N3 C2 W1 175.6(2) . . ?
C1 N4 C4 120.3(3) . . ?
C1 N4 C6 121.9(2) . . ?
C4 N4 C6 117.6(3) . . ?
O1 C1 N4 124.7(2) . . ?
O1 C1 H1A 117.7 . . ?
N4 C1 H1A 117.7 . . ?
C2 N3 Co1 162.5(2) . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 N2 125.5(3) . . ?
O2 C7 H7A 117.2 . . ?
N2 C7 H7A 117.2 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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
W1 C2 2.153(2) 7_344 ?
W1 C2 2.153(2) 12_566 ?
W1 C2 2.153(2) . ?
W1 C2 2.153(2) 14_545 ?
W1 C3 2.162(2) 12_566 ?
W1 C3 2.162(2) . ?
W1 C3 2.162(2) 7_344 ?
W1 C3 2.162(2) 14_545 ?
Co1 O1 2.0718(17) . ?
Co1 O1 2.0718(17) 13_345 ?
Co1 N3 2.079(2) 13_345 ?
Co1 N3 2.079(2) . ?
Co1 O2 2.1212(17) 13_345 ?
Co1 O2 2.1212(17) . ?
O1 C1 1.239(3) . ?
O2 C7 1.245(3) . ?
C3 N1 1.142(3) . ?
N2 C7 1.316(3) . ?
N2 C5 1.445(4) . ?
N2 C8 1.461(4) . ?
C2 N3 1.141(3) . ?
N4 C1 1.305(3) . ?
N4 C4 1.449(4) . ?
N4 C6 1.457(4) . ?
C1 H1A 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 C1 -92(100) 13_345 . . . ?
N3 Co1 O1 C1 33.2(2) 13_345 . . . ?
N3 Co1 O1 C1 -146.8(2) . . . . ?
O2 Co1 O1 C1 122.1(2) 13_345 . . . ?
O2 Co1 O1 C1 -57.9(2) . . . . ?
O1 Co1 O2 C7 -127.02(19) . . . . ?
O1 Co1 O2 C7 52.98(19) 13_345 . . . ?
N3 Co1 O2 C7 142.5(2) 13_345 . . . ?
N3 Co1 O2 C7 -37.5(2) . . . . ?
O2 Co1 O2 C7 9(7) 13_345 . . . ?
C2 W1 C3 N1 -172(9) 7_344 . . . ?
C2 W1 C3 N1 -27(9) 12_566 . . . ?
C2 W1 C3 N1 -170(9) . . . . ?
C2 W1 C3 N1 46(9) 14_545 . . . ?
C3 W1 C3 N1 -97(9) 12_566 . . . ?
C3 W1 C3 N1 9(9) 7_344 . . . ?
C3 W1 C3 N1 115(9) 14_545 . . . ?
C2 W1 C2 N3 31(3) 7_344 . . . ?
C2 W1 C2 N3 161(3) 12_566 . . . ?
C2 W1 C2 N3 -98(3) 14_545 . . . ?
C3 W1 C2 N3 112(3) 12_566 . . . ?
C3 W1 C2 N3 -148(3) . . . . ?
C3 W1 C2 N3 33(3) 7_344 . . . ?
C3 W1 C2 N3 -48(3) 14_545 . . . ?
Co1 O1 C1 N4 178.8(2) . . . . ?
C4 N4 C1 O1 1.0(5) . . . . ?
C6 N4 C1 O1 176.8(3) . . . . ?
W1 C2 N3 Co1 66(3) . . . . ?
O1 Co1 N3 C2 138.2(7) . . . . ?
O1 Co1 N3 C2 -41.8(7) 13_345 . . . ?
N3 Co1 N3 C2 41(24) 13_345 . . . ?
O2 Co1 N3 C2 -133.9(7) 13_345 . . . ?
O2 Co1 N3 C2 46.1(7) . . . . ?
Co1 O2 C7 N2 173.5(2) . . . . ?
C5 N2 C7 O2 -0.3(5) . . . . ?
C8 N2 C7 O2 -176.9(3) . . . . ?
