Octacyanotungstate(v)-based square W(2)M(2) (M = Co, Mn) complexes: synthesis, structure and magnetic properties.
Wang, Jun; Xu, Youg-Lu; Zhou, Hong-Bo; Wang, Hui-Sheng; Song, Xiao-Jiao; Song, You; You, Xiao-Zeng; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3489–3494; doi:10.1039/b924203a

data_7025000
_publ_section_title
;
 Octacyanotungstate(v)-based square W(2)M(2) (M = Co, Mn) complexes:
 synthesis, structure and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3489
_journal_page_last               3494
_journal_paper_doi               10.1039/b924203a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C36 H24 Co2 N28 O2 W2, C20 H20 Co N12, 4(H2 O)'
_chemical_formula_sum            'C56 H52 Co3 N40 O6 W2'
_chemical_formula_weight         1925.87
_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                94.057(4)
_cell_angle_beta                 95.149(5)
_cell_angle_gamma                106.715(4)
_cell_formula_units_Z            1
_cell_length_a                   11.550(3)
_cell_length_b                   11.578(3)
_cell_length_c                   14.605(4)
_cell_measurement_temperature    298(2)
_cell_volume                     1853.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 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      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    3.825
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0452
_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/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                5411
_reflns_number_total             6417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924203a.txt
_cod_data_source_block           Co
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7025000