[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_4110516
_publ_section_title
;
 [Fe(bpym)(CN)4]-: A New Building Block for Designing Single-Chain Magnets
;
_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_sum            'C12 H14 Fe N8 O4 Zn0.5'
_chemical_formula_weight         422.85
_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                66.963(4)
_cell_angle_beta                 81.613(5)
_cell_angle_gamma                87.057(5)
_cell_formula_units_Z            2
_cell_length_a                   7.0795(4)
_cell_length_b                   10.7418(5)
_cell_length_c                   12.6242(7)
_cell_measurement_temperature    293(2)
_cell_volume                     874.00(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10548
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    1.568
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       prism
_exptl_crystal_F_000             430
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.184
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.3036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                3744
_reflns_number_total             5030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja058030vsi20060216_100938_2.cif
_cod_data_source_block           COMPOUND2
_cod_original_cell_volume        874.00(8)
_cod_original_formula_sum        'C12 H14 Fe N8 O4 Zn0.50'
_cod_database_code               4110516