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_7013768
_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             2001-07-30
_audit_creation_method           'by CrystalStructure v2.00'
_cell_angle_alpha                90
_cell_angle_beta                 98.804(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.360(2)
_cell_length_b                   9.1198(7)
_cell_length_c                   14.817(1)
_cell_measurement_reflns_used    17580
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     1784.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9816
_diffrn_measured_fraction_theta_max 0.9816
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7316
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4017
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.000P)^2^+0.000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                0
_reflns_number_total             4266
_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](100K)'
_cod_original_cell_volume        1784.0(2)
_cod_original_formula_sum        'C38 H34 B2 Fe2 N12 '
_cod_database_code               7013768