Cyanide-Bridged Single-Molecule Magnet Constructed by an Octacoordinated [W(CN)6(bpy)]-Anion
Yoon, Jung Hee; Lim, Jeong Hak; Kim, Hyoung Chan; Hong, Chang Seop; Inorganic Chemistry 45 (2006) 9613–9615; doi:10.1021/ic061651k

data_4333183
_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/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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