{Mn(OH2)2[Mn(bpym)(OH2)]2[Fe(CN)6]2}∞: a two-dimensional ferrimagnet with a partial cubane motif
Smith, Jennifer A.; Galán-Mascarós, José-Ramón; Clérac, Rodolphe; Dunbar, Kim R.; Chemical Communications  (2000) 1077–; doi:10.1039/b001513j

data_7110904
_publ_section_title
;
 {Mn(OH2)2[Mn(bpym)(OH2)]2[Fe(CN)6]2}\\infty : a two-dimensional
 ferrimagnet with a partial cubane motif
;
_journal_issue                   12
_journal_name_full               'Chemical Communications'
_journal_page_first              1077
_journal_paper_doi               10.1039/b001513j
_journal_year                    2000
_chemical_formula_sum            'C28 H12 Fe2 Mn3 N20 O13'
_chemical_formula_weight         1113.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.209(3)
_cell_length_b                   26.694(5)
_cell_length_c                   7.443(2)
_cell_measurement_temperature    110(2)
_cell_volume                     2528.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.2250
_diffrn_reflns_av_sigmaI/netI    0.5006
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18980
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.359
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       0.0344(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.3042
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.261
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.2900
_reflns_number_gt                1490
_reflns_number_total             6134
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            b001513jsup1.cif
_cod_data_source_block           sad1
_cod_original_cell_volume        2528.1(10)
_cod_database_code               7110904