Direct two-step spin-crossover through [HS-HS]...[LS-LS] at the plateau in dinuclear diiron(II) complex [{Fe(NCBH3)(4phpy)}2(mu-bpypz)2].
Nakano, Keisaku; Kawata, Satoshi; Yoneda, Ko; Fuyuhiro, Akira; Yagi, Takashi; Nasu, Saburo; Morimoto, Syotaro; Kaizaki, Sumio; Chemical communications (Cambridge, England)  (2004) 2892–2893; doi:10.1039/b411190g

data_7102748
_publ_section_title
;
 Direct two-step spin-crossover through [HS-HS]...[LS-LS] at the
 plateau in dinuclear diiron(II) complex
 [{Fe(NCBH3)(4phpy)}2(mu-bpypz)2].
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2892
_journal_page_last               2893
_journal_paper_doi               10.1039/b411190g
_journal_year                    2004
_chemical_formula_sum            'C50 H42 B2 Fe2 N12'
_chemical_formula_weight         944.28
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                99.6120(10)
_cell_angle_beta                 94.5510(10)
_cell_angle_gamma                98.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3509(2)
_cell_length_b                   14.91240(10)
_cell_length_c                   17.1648(4)
_cell_measurement_reflns_used    11936
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     2322.89(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17830
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                4730
_reflns_number_total             10011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411190g.txt
_cod_data_source_block           compound_3
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               7102748