Octacyanotungstate(V)-Based Magnetic Complex Consisting of Dimeric Mn2and Tetrameric Mn2W2
Wang, Zhao-Xi; Li,; Wang, Tian-Wei; Li, Yi-Zhi; Ohkoshi, Shin-ichi; Hashimoto, Kazuhito; Song, You; You, Xiao-Zeng; Inorganic Chemistry 46 (2007) 10990–10995; doi:10.1021/ic070195c

data_4333235
_publ_section_title
;
 Octacyanotungstate(V)-Based Magnetic Complex Consisting of Dimeric Mn2and
 Tetrameric Mn2W2
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10990
_journal_page_last               10995
_journal_paper_doi               10.1021/ic070195c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C98 H72 Mn4 N32 O8 W2'
_chemical_formula_weight         2413.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 97.38(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.846(9)
_cell_length_b                   15.669(3)
_cell_length_c                   16.258(3)
_cell_measurement_temperature    298(2)
_cell_volume                     11077(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28955
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.441
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0565
_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^)+(0.06P)^2^+1.77P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                8354
_reflns_number_total             10840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070195csup1.cif
_cod_data_source_block           MnW
_cod_database_code               4333235