[Fe(bpym)(CN)4]-: A New Building Block for Designing Single-Chain Magnets
Luminita Marilena Toma; Rodrigue Lescouëzec; Jorge Pasán; Catalina Ruiz-Pérez; Jacqueline Vaissermann; Joan Cano; Rosa Carrasco; Wolfgang Wernsdorfer; Francesc Lloret; Miguel Julve; Journal of the American Chemical Society 128 (2006) 4842–4853; doi:10.1021/ja058030v

data_4110517
_publ_section_title
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 [Fe(bpym)(CN)4]-: A New Building Block for Designing Single-Chain Magnets
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4842
_journal_page_last               4853
_journal_paper_doi               10.1021/ja058030v
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C24 H22 Co1 Fe2 N8 O5'
_chemical_formula_sum            'C12 H14 Co0.5 Fe N8 O4'
_chemical_formula_weight         419.63
_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                66.722(3)
_cell_angle_beta                 81.722(3)
_cell_angle_gamma                86.992(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0778(3)
_cell_length_b                   10.7244(5)
_cell_length_c                   12.6516(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     872.95(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8400
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       prism
_exptl_crystal_F_000             427
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          1
_exptl_crystal_size_min          1
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.1348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2521
_reflns_number_total             3984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058030vsi20060216_100938_3.cif
_cod_data_source_block           compound3[fe-co]
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C12 H14 Co0.50 Fe N8 O4'
_cod_database_code               4110517