Magnetic behavior and Mössbauer spectra of spin-crossover pyrazolate bridged dinuclear diiron(II) complexes: X-ray structures of high-spin and low-spin [{Fe(NCBH~3~)(py)}~2~(μ-bpypz)~2~]
Nakano, Keisaku; Suemura, Naohiko; Kawata, Satoshi; Fuyuhiro, Akira; Yagi, Takashi; Nasu, Saburo; Morimoto, Syotaro; Kaizaki, Sumio; Dalton Transactions  (2004) 982–988; doi:10.1039/b314211f

data_7013767
_publ_section_title
;
 Magnetic behavior and M\"ossbauer spectra of spin-crossover pyrazolate
 bridged dinuclear diiron(II) complexes: X-ray structures of high-spin
 and low-spin [{Fe(NCBH~3~)(py)}~2~(\m-bpypz)~2~]
;
_journal_coden_ASTM              DTARAF
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              982
_journal_page_last               988
_journal_paper_doi               10.1039/b314211f
_journal_year                    2004
_chemical_formula_moiety         'C38 H34 B2 Fe2 N12 '
_chemical_formula_sum            'C38 H34 B2 Fe2 N12'
_chemical_formula_weight         792.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2003-01-28
_audit_creation_method           'by CrystalStructure v3.10'
_cell_angle_alpha                90
_cell_angle_beta                 98.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4293(8)
_cell_length_b                   9.3858(4)
_cell_length_c                   15.2459(7)
_cell_measurement_reflns_used    12292
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.6
_cell_volume                     1902.72(16)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8384
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4366
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0290
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                0
_reflns_number_total             4366
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b314211f.txt
_cod_data_source_block           '[Fe2(bpypz)2(NCBH3)2(py)2](296K)'
_cod_original_cell_volume        1902.7(2)
_cod_original_formula_sum        'C38 H34 B2 Fe2 N12 '
_cod_database_code               7013767