Ferromagnetic Coupling between Low- and High-Spin Iron(III) Ions in the Tetranuclear Complex fac-{[FeIII{HB(pz)3}(CN)2(μ-CN)]3FeIII(H2O)3}. 6H2O ([HB(pz)3]-= Hydrotris(1-pyrazolyl)borate)
Rodrigue Lescouëzec; Jacqueline Vaissermann; Francesc Lloret; Miguel Julve; Michel Verdaguer; Inorganic Chemistry 41 (2002) 5943–5945; doi:10.1021/ic020374o

data_4318830
_publ_section_title
;
 Ferromagnetic Coupling between Low- and High-Spin Iron(III) Ions in the
 Tetranuclear Complex fac-{[FeIII{HB(pz)3}(CN)2(\m-CN)]3FeIII(H2O)3}. 6H2O
 ([HB(pz)3]-= Hydrotris(1-pyrazolyl)borate)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5943
_journal_page_last               5945
_journal_paper_doi               10.1021/ic020374o
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C36 H36 B3 Fe4 N27 O3, (H2 O)6 '
_chemical_formula_sum            'C36 H48 B3 Fe4 N27 O9'
_chemical_formula_weight         1258.78
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.084(3)
_cell_length_b                   14.799(4)
_cell_length_c                   25.725(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      11.9
_cell_volume                     5362(2)
_diffrn_ambient_temperature      295
_diffrn_measurement_device       ' Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  ' graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.13
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504.93
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment
;
  H atoms placed geometrically after each cycle, except H(2) and H(3)
  (on boron atoms) located on a difference Fourier map.
  One overall isotropic thermal parameter refined.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1651
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         0.3218
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
  Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0646
_reflns_number_observed          1651
_reflns_number_total             4829
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic020374o_2.cif
_cod_data_source_block           C36H48B3Fe4N27O9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '295K' was changed to '295' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '295K' was changed
to '295' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic ' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value ' full' changed to 'full'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value ' Direct_Methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value ' Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P n a m '
_cod_original_formula_sum        ' C36 H48 B3 Fe4 N27 O9'
_cod_database_code               4318830