Low-Dimensional 3d-4f Complexes Assembled by Low-Spin [FeIII(phen)(CN)4]- Anions
Diana Visinescu; Luminita Marilena Toma; Oscar Fabelo; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; Inorganic Chemistry 52 (2013) 1525–1537; doi:10.1021/ic302278q

data_4333722
_publ_contact_author_address
;
 Laboratorio de Rayos X y Materiales Moleculares
 Dpto. F\'isica Fundamental II. Facultad de F\'isica
 Universidad de La Laguna
 E-38204. La Laguna. Tenerife
 Spain
;
_publ_contact_author_name        'Professor Catalina Ruiz-P\'erez'
_publ_section_title
;
 Low-Dimensional 3d-4f Complexes Assembled by Low-Spin [FeIII(phen)(CN)4]-
 Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1525
_journal_page_last               1537
_journal_paper_doi               10.1021/ic302278q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C76 H50 Fe4 Gd2 N32 O12'
_chemical_formula_weight         2141.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.689(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5649(8)
_cell_length_b                   15.708(3)
_cell_length_c                   34.689(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4108.3(11)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    CRYSTALMAKER
_computing_publication_material  'PARST97 (Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            21016
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         6.43
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.8713
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       prism
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8824
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+30.7988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                5747
_reflns_number_total             8824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302278q_si_002_1.cif
_cod_data_source_block           Compound_1
_cod_original_cell_volume        4108.3(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4333722