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_4318829
_publ_contact_author
;
  Dr. Miguel Julve, Departament de Quimica Inorganica/Instituto de 
Ciencia Molecular
  Facultat de Quimica de la Universitat de Valencia. Dr. Molinor 50, 
46100 Burjassot,
Valencia, Spain.
;
_publ_contact_author_email       ' miguel.julve@uv.es '
_publ_contact_author_fax         ' 34 96 386 4322 '
_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
' (C12 H10 N9 Fe1 B1)- (P1 C24 H20)+ (H2 O1) '
_chemical_formula_sum            'C36 H32 B Fe N9 O P'
_chemical_formula_weight         704.35
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             00-11-07
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 100.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.575(3)
_cell_length_b                   21.948(4)
_cell_length_c                   16.863(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      11
_cell_volume                     3486.2(14)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
  CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_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_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6705
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        6.10
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            'yellow '
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       ' parallelepided '
_exptl_crystal_F_000             1449.66
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       92.784
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1466
_refine_ls_hydrogen_treatment
;
  H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         2785
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.135130
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
  Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0540
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_observed          2785
_reflns_number_total             6118
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic020374o_1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'ambient' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

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

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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_cell_volume        3486(1)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C36 H32 Fe1 N9 B1 P1 O1 '
_cod_database_code               4318829