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_7025001
_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 Mn2 N28 O2 W2, C20 H20 Mn N12, 4(H2 O)'
_chemical_formula_sum            'C56 H52 Mn3 N40 O6 W2'
_chemical_formula_weight         1913.88
_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                94.2230(10)
_cell_angle_beta                 95.5230(10)
_cell_angle_gamma                106.7230(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6516(13)
_cell_length_b                   11.6985(13)
_cell_length_c                   14.6004(16)
_cell_measurement_temperature    173(2)
_cell_volume                     1886.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13162
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             939.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+10.5819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                5578
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924203a.txt
_cod_data_source_block           Mn
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7025001