[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_4319562
_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_formula_sum            'C32 H28 Fe2 Mn N12 O6'
_chemical_formula_weight         843.30
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.552(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5292(4)
_cell_length_b                   15.6000(10)
_cell_length_c                   15.4081(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1806.29(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11312
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          2.560
_refine_ls_shift/su_mean         0.123
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                2379
_reflns_number_total             3699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001241a_1.cif
_cod_data_source_block           C32H28Fe2MnN12O6
_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 
;
_cod_database_code               4319562