Polynuclear Spin Crossover Complexes: Synthesis, Structure, and Magnetic Behavior of [Fe4(μ-CN)4(phen)4(L)2)]4+ Squares
Ishtvan Boldog; Francisco J. Muñoz-Lara; Ana B. Gaspar; M. Carmen Muñoz; Maksym Seredyuk; José A. Real; Inorganic Chemistry 48 (2009) 3710–3719; doi:10.1021/ic802306r

data_4301968
_publ_section_title
;
Polynuclear Spin Crossover Complexes: Synthesis, Structure, and Magnetic
Behavior of [Fe4(\m-CN)4(phen)4(L)2)]4+ Squares
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3710
_journal_page_last               3719
_journal_paper_doi               10.1021/ic802306r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C88 H68 F24 Fe4 N20 P4'
_chemical_formula_weight         2208.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.390(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.4440(13)
_cell_length_b                   12.8340(17)
_cell_length_c                   30.446(3)
_cell_measurement_temperature    293(2)
_cell_volume                     9956.1(17)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.727
_diffrn_measured_fraction_theta_max 0.727
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14228
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.735
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.3890
_refine_ls_R_factor_gt           0.1516
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3245
_refine_ls_wR_factor_ref         0.4434
_reflns_number_gt                1486
_reflns_number_total             5340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802306r_si_001_2.cif
_cod_data_source_block           1-293K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301968