#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/31/4333183.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333183
loop_
_publ_author_name
'Yoon, Jung Hee'
'Lim, Jeong Hak'
'Kim, Hyoung Chan'
'Hong, Chang Seop'
_publ_section_title
;
 Cyanide-Bridged Single-Molecule Magnet Constructed by an Octacoordinated
 [W(CN)6(bpy)]-Anion
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9613
_journal_page_last               9615
_journal_paper_doi               10.1021/ic061651k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C20 H20 Co0.5 N8 O2 S2 W'
_chemical_formula_weight         681.88
_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                77.0020(10)
_cell_angle_beta                 77.5210(10)
_cell_angle_gamma                74.4800(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8017(3)
_cell_length_b                   10.7152(4)
_cell_length_c                   14.1133(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1232.31(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0986
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20048
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    5.215
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             663
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.948
_refine_diff_density_min         -1.691
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0484
_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)+(0.0548P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                4071
_reflns_number_total             6050
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061651ksup2.cif
_cod_data_source_block           complex2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H20 Co0.50 N8 O2 S2 W'
_cod_database_code               4333183
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
W1 W 0.20114(4) 0.74490(3) 0.80098(2) 0.02556(11) Uani 1 1 d .
C1 C 0.3329(9) 0.6795(7) 0.6672(6) 0.0296(17) Uani 1 1 d .
N1 N 0.3993(8) 0.6361(6) 0.5995(5) 0.0331(16) Uani 1 1 d .
C2 C 0.0405(10) 0.8014(8) 0.6932(6) 0.0329(18) Uani 1 1 d .
N2 N -0.0422(11) 0.8304(8) 0.6364(6) 0.055(2) Uani 1 1 d .
C3 C 0.4101(11) 0.8245(9) 0.7585(7) 0.045(2) Uani 1 1 d .
N3 N 0.5198(11) 0.8693(10) 0.7360(8) 0.074(3) Uani 1 1 d .
C4 C 0.1315(10) 0.9549(8) 0.7729(6) 0.0346(19) Uani 1 1 d .
N4 N 0.0917(12) 1.0676(8) 0.7545(7) 0.065(3) Uani 1 1 d .
C5 C 0.2363(10) 0.7871(8) 0.9370(6) 0.0330(18) Uani 1 1 d .
N5 N 0.2496(10) 0.8108(8) 1.0077(6) 0.049(2) Uani 1 1 d .
C6 C 0.3955(11) 0.5901(9) 0.8524(6) 0.0350(19) Uani 1 1 d .
N6 N 0.4979(10) 0.5070(8) 0.8768(6) 0.054(2) Uani 1 1 d .
N7 N -0.0402(8) 0.7689(6) 0.8948(5) 0.0288(14) Uani 1 1 d .
C7 C -0.1181(10) 0.8754(8) 0.9374(6) 0.036(2) Uani 1 1 d .
H7 H -0.0644 0.9411 0.9324 0.044 Uiso 1 1 calc R
C8 C -0.2700(10) 0.8907(8) 0.9868(6) 0.040(2) Uani 1 1 d .
H8 H -0.3180 0.9649 1.0154 0.048 Uiso 1 1 calc R
C9 C -0.3531(11) 0.7959(9) 0.9944(7) 0.048(2) Uani 1 1 d .
H9 H -0.4580 0.8054 1.0273 0.057 Uiso 1 1 calc R
C10 C -0.2784(10) 0.6882(9) 0.9526(6) 0.040(2) Uani 1 1 d .
H10 H -0.3324 0.6232 0.9563 0.048 Uiso 1 1 calc R
C11 C -0.1207(10) 0.6752(8) 0.9042(6) 0.0317(18) Uani 1 1 d .
C12 C -0.0322(9) 0.5580(7) 0.8624(5) 0.0265(17) Uani 1 1 d .
C13 C -0.0936(11) 0.4496(8) 0.8719(6) 0.040(2) Uani 1 1 d .
H13 H -0.1971 0.4492 0.9050 0.048 Uiso 1 1 calc R
C14 C -0.0013(11) 0.3412(8) 0.8322(7) 0.043(2) Uani 1 1 d .
H14 H -0.0424 0.2682 0.8366 0.051 Uiso 1 1 calc R
C15 C 0.1532(11) 0.3438(8) 0.7858(6) 0.042(2) Uani 1 1 d .
H15 H 0.2184 0.2712 0.7600 0.050 Uiso 1 1 calc R
C16 C 0.2105(11) 0.4535(8) 0.7777(6) 0.038(2) Uani 1 1 d .
H16 H 0.3139 0.4547 0.7449 0.046 Uiso 1 1 calc R
N8 N 0.1209(7) 0.5602(6) 0.8162(5) 0.0282(14) Uani 1 1 d .
Co1 Co 0.5000 0.5000 0.5000 0.0320(4) Uani 1 2 d S
O1 O 0.2764(8) 0.4543(7) 0.5327(5) 0.0571(18) Uani 1 1 d .
S1 S 0.1861(3) 0.3740(3) 0.4998(2) 0.0571(7) Uani 1 1 d .
C17 C 0.2043(14) 0.4201(10) 0.3687(8) 0.065(3) Uani 1 1 d .
H17A H 0.1536 0.5115 0.3518 0.098 Uiso 1 1 calc R
H17B H 0.1538 0.3678 0.3441 0.098 Uiso 1 1 calc R
H17C H 0.3154 0.4058 0.3398 0.098 Uiso 1 1 calc R
C18 C 0.2980(14) 0.2096(11) 0.5105(9) 0.069(3) Uani 1 1 d .
H18A H 0.4054 0.2075 0.4766 0.103 Uiso 1 1 calc R
H18B H 0.2498 0.1597 0.4819 0.103 Uiso 1 1 calc R
H18C H 0.2996 0.1722 0.5789 0.103 Uiso 1 1 calc R
O2 O 0.5616(9) 0.3571(7) 0.6214(5) 0.060(2) Uani 1 1 d .
S2A S 0.6278(6) 0.2170(5) 0.6281(4) 0.0490(12) Uiso 0.50 1 d P
S2B S 0.7048(8) 0.2687(6) 0.6458(5) 0.0664(15) Uiso 0.50 1 d P
C19 C 0.645(2) 0.1659(17) 0.7611(9) 0.122(6) Uani 1 1 d .
C20 C 0.789(4) 0.156(2) 0.5857(11) 0.242(17) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
W W -0.8490 6.8722 '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
C4 W1 C3 70.4(3) . .
C4 W1 C1 108.7(3) . .
C3 W1 C1 72.1(3) . .
C4 W1 C6 139.1(3) . .
C3 W1 C6 73.7(4) . .
C1 W1 C6 77.4(3) . .
C4 W1 C5 79.7(3) . .
C3 W1 C5 76.0(3) . .
C1 W1 C5 141.3(3) . .
C6 W1 C5 73.2(3) . .
C4 W1 C2 72.7(3) . .
C3 W1 C2 115.2(3) . .
C1 W1 C2 72.1(3) . .
C6 W1 C2 142.6(3) . .
C5 W1 C2 143.3(3) . .
C4 W1 N8 144.9(3) . .
C3 W1 N8 142.1(3) . .
C1 W1 N8 80.0(3) . .
C6 W1 N8 75.5(3) . .
C5 W1 N8 115.3(3) . .
C2 W1 N8 78.3(3) . .
C4 W1 N7 81.7(3) . .
C3 W1 N7 142.9(3) . .
C1 W1 N7 142.2(3) . .
C6 W1 N7 118.9(3) . .
C5 W1 N7 75.4(3) . .
C2 W1 N7 77.1(3) . .
N8 W1 N7 72.7(2) . .
N1 C1 W1 174.8(7) . .
C1 N1 Co1 161.6(6) . .
N2 C2 W1 179.4(8) . .
N3 C3 W1 178.7(9) . .
N4 C4 W1 177.2(8) . .
N5 C5 W1 177.9(8) . .
N6 C6 W1 177.8(8) . .
C11 N7 C7 116.9(7) . .
C11 N7 W1 117.6(5) . .
C7 N7 W1 125.3(5) . .
C8 C7 N7 123.2(7) . .
C7 C8 C9 119.7(8) . .
C10 C9 C8 118.5(8) . .
C9 C10 C11 120.0(8) . .
N7 C11 C10 121.7(7) . .
N7 C11 C12 116.2(7) . .
C10 C11 C12 122.1(7) . .
N8 C12 C13 121.3(7) . .
N8 C12 C11 115.3(6) . .
C13 C12 C11 123.3(7) . .
C12 C13 C14 120.0(8) . .
C15 C14 C13 118.4(7) . .
C16 C15 C14 120.0(8) . .
N8 C16 C15 122.0(8) . .
C16 N8 C12 118.3(6) . .
C16 N8 W1 124.2(5) . .
C12 N8 W1 117.4(5) . .
O2 Co1 O2 180.0(2) 2_666 .
O2 Co1 O1 87.5(3) 2_666 2_666
O2 Co1 O1 92.5(3) . 2_666
O2 Co1 O1 92.5(3) 2_666 .
O2 Co1 O1 87.5(3) . .
O1 Co1 O1 180.0(4) 2_666 .
O2 Co1 N1 87.7(3) 2_666 2_666
O2 Co1 N1 92.3(3) . 2_666
O1 Co1 N1 85.7(2) 2_666 2_666
O1 Co1 N1 94.3(2) . 2_666
O2 Co1 N1 92.3(3) 2_666 .
O2 Co1 N1 87.7(3) . .
O1 Co1 N1 94.3(2) 2_666 .
O1 Co1 N1 85.7(2) . .
N1 Co1 N1 180.0(3) 2_666 .
S1 O1 Co1 139.7(4) . .
O1 S1 C18 108.3(5) . .
O1 S1 C17 106.6(5) . .
C18 S1 C17 100.5(5) . .
S2B O2 S2A 44.3(3) . .
S2B O2 Co1 135.1(5) . .
S2A O2 Co1 129.9(4) . .
S2B S2A O2 66.4(5) . .
S2B S2A C20 74.6(14) . .
O2 S2A C20 125.7(13) . .
S2B S2A C19 70.4(8) . .
O2 S2A C19 101.4(7) . .
C20 S2A C19 99.3(9) . .
S2A S2B O2 69.4(5) . .
S2A S2B C20 63.6(14) . .
O2 S2B C20 119.9(11) . .
S2A S2B C19 75.5(8) . .
O2 S2B C19 105.1(7) . .
C20 S2B C19 97.3(11) . .
S2B C19 S2A 34.2(3) . .
S2A C20 S2B 41.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C4 2.136(8) .
W1 C3 2.145(9) .
W1 C1 2.148(8) .
W1 C6 2.163(9) .
W1 C5 2.170(8) .
W1 C2 2.176(9) .
W1 N8 2.226(6) .
W1 N7 2.231(6) .
C1 N1 1.134(9) .
N1 Co1 2.138(6) .
C2 N2 1.135(10) .
C3 N3 1.145(11) .
C4 N4 1.149(10) .
C5 N5 1.120(10) .
C6 N6 1.136(11) .
N7 C11 1.345(10) .
N7 C7 1.359(10) .
C7 C8 1.353(11) .
C8 C9 1.375(12) .
C9 C10 1.358(12) .
C10 C11 1.393(11) .
C11 C12 1.464(11) .
C12 N8 1.368(9) .
C12 C13 1.376(10) .
C13 C14 1.384(12) .
C14 C15 1.381(12) .
C15 C16 1.371(11) .
C16 N8 1.355(10) .
Co1 O2 2.085(6) 2_666
Co1 O2 2.085(6) .
Co1 O1 2.086(6) 2_666
Co1 O1 2.086(6) .
Co1 N1 2.138(6) 2_666
O1 S1 1.514(6) .
S1 C18 1.764(11) .
S1 C17 1.788(11) .
O2 S2B 1.417(9) .
O2 S2A 1.447(8) .
S2A S2B 1.080(7) .
S2A C20 1.45(2) .
S2A C19 1.861(13) .
S2B C20 1.56(2) .
S2B C19 1.810(14) .
