[Fe(bipy)(CN)4]- as a Versatile Building Block for the Design of Heterometallic Systems: Synthesis, Crystal Structure, and Magnetic Properties of PPh4[FeIII(bipy)(CN)4].H2O, [{FeIII(bipy)(CN)4}2MII(H2O)4].4H2O, and [{FeIII(bipy)(CN)4}2ZnII].2H2O [bipy = 2,2'-Bipyridine; M = Mn and Zn]
Rodrigue Lescouëzec; Francesc Lloret; Miguel Julve; Jacqueline Vaissermann; Michel Verdaguer; Inorganic Chemistry 41 (2002) 818–826; doi:10.1021/ic0107882

data_4317551
_publ_contact_author_email       ' miguel.julve@uv.es '
_publ_contact_author_fax         ' 0034 398 3001 '
_publ_contact_author_phone       ' 0034 386 4856 '
_publ_section_title
;
 [Fe(bipy)(CN)4]- as a Versatile Building Block for the Design of
 Heterometallic Systems: Synthesis, Crystal Structure, and Magnetic
 Properties of PPh4[FeIII(bipy)(CN)4].H2O,
 [{FeIII(bipy)(CN)4}2MII(H2O)4].4H2O, and [{FeIII(bipy)(CN)4}2ZnII].2H2O
 [bipy = 2,2'-Bipyridine; M = Mn and Zn]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              818
_journal_page_last               826
_journal_paper_doi               10.1021/ic0107882
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C28 H24 Fe2 Zn1 N12 O4 ,4 H2O '
_chemical_formula_sum            'C28 H32 Fe2 N12 O8 Zn'
_chemical_formula_weight         841.7
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             01-02-07
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 93.32(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.499(6)
_cell_length_b                   19.155(5)
_cell_length_c                   14.338(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12
_cell_volume                     1781.9(18)
_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)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_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  0.03
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3923
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        4.42
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.55
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_description       prism
_exptl_crystal_F_000             829.73
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       35
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1453
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically, one overall isotropic thermal parameter refined.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         1635
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         0.001688
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0512
_reflns_number_observed          1635
_reflns_number_total             3479
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic0107882_3.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
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        1781(2)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C28 H32 Fe2 Zn1 N12 O8'
_cod_database_code               4317551