[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_4317549
_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         ' C14 H8 Fe1 N6 1-, C24 H20 P1 1+, H2O'
_chemical_formula_sum            'C38 H30 Fe N6 O P'
_chemical_formula_weight         673.5
_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             01-02-07
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 100.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.013(4)
_cell_length_b                   19.888(8)
_cell_length_c                   14.486(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      9
_cell_measurement_theta_min      8
_cell_volume                     3401(2)
_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  0.12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3511
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        13.57
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.53
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            'orange '
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             1389.69
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.1155
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle. One overall isotropic thermal
 parameter refined.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         955
_refine_ls_R_factor_obs          0.0830
_refine_ls_shift/esd_max         1.940626
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0927
_reflns_number_observed          955
_reflns_number_total             3182
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            ic0107882_1.cif
_cod_data_source_block           CRYSTALS_cif
_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 '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.

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        3400(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C38 H30 Fe1 N6 O1 P1'
_cod_database_code               4317549