[Fe(Phen)(CN)4]-: A Versatile Building Block for the Design of Heterometallic Systems. Crystal Structures and Magnetic Properties of PPh4[Fe(Phen)(CN)4].2H2O and [{Fe(Phen)(CN)4}2M(H2O)2].4H2O [Phen = 1,10-Phenanthroline; M = Mn(II) and Zn(II)]
Rodrigue Lescouëzec; Francesc Lloret; Miguel Julve; Jacqueline Vaissermann; Michel Verdaguer; Rosa Llusar; Santiago Uriel; Inorganic Chemistry 40 (2001) 2065–2072; doi:10.1021/ic001241a

data_4319563
_publ_contact_author
;
M. Julve, Departament de Quimica Inorganica, Facultat de Quimica de la 
Universitat de Valencia,
Dr. Moliner 50, 46100-Burjassot (Valencia), Spain.
;
_publ_contact_author_email       ' miguel.julve@uv.es '
_publ_contact_author_fax         ' 96 386 43 30 '
_publ_contact_author_phone       ' 96 398 30 01 '
_publ_section_title
;
 [Fe(Phen)(CN)4]-: A Versatile Building Block for the Design of
 Heterometallic Systems. Crystal Structures and Magnetic Properties of
 PPh4[Fe(Phen)(CN)4].2H2O and [{Fe(Phen)(CN)4}2M(H2O)2].4H2O [Phen =
 1,10-Phenanthroline; M = Mn(II) and Zn(II)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2065
_journal_page_last               2072
_journal_paper_doi               10.1021/ic001241a
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' (C24 H20 P)+1,(C16 H8 Fe1 N6)-,(H4 O2) '
_chemical_formula_sum            'C40 H32 Fe N6 O2 P'
_chemical_formula_weight         715.56
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.68(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.364(4)
_cell_length_b                   27.473(5)
_cell_length_c                   14.301(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      13
_cell_volume                     3646.0(19)
_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  0.03
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6973
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.50
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            ' Orange '
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       ' rectangular '
_exptl_crystal_F_000             1469.73
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       128
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.1156
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         2411
_refine_ls_R_factor_obs          0.0641
_refine_ls_shift/esd_max         0.034525
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0760
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_observed          2411
_reflns_number_total             6391
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic001241a_2.cif
_cod_data_source_block           Compound1
_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.

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        3646(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C40 H32 Fe1 N6 P1 O2 '
_cod_database_code               4319563