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_7102749
_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                92.519(6)
_cell_angle_beta                 108.793(9)
_cell_angle_gamma                105.710(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4567(2)
_cell_length_b                   10.7576(6)
_cell_length_c                   13.1355(5)
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     1205.11(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp.,2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp.,2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp.,2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10582
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0965P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                3346
_reflns_number_total             5236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411190g.txt
_cod_data_source_block           shelxl
_cod_database_code               7102749