Syntheses, structures, and magnetic properties of cyano- and phenoxide-bridged Fe(III)-Mn(III) tetrameric assemblies formed by blocked fac-Fe tricyanide with aliphatic rings.
Cho, Kyung Jin; Ryu, Dae Won; Lim, Kwang Soo; Lee, Woo Ram; Lee, Jin Wuk; Koh, Eui Kwan; Hong, Chang Seop; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5796–5804; doi:10.1039/c3dt32563f

data_7022638
_publ_section_title
;
 Syntheses, structures, and magnetic properties of cyano- and
 phenoxide-bridged Fe(III)-Mn(III) tetrameric assemblies formed by blocked
 fac-Fe tricyanide with aliphatic rings.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5796
_journal_page_last               5804
_journal_paper_doi               10.1039/c3dt32563f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C86 H92 B2 Cl4 Fe2 Mn2 N22 O4'
_chemical_formula_weight         1882.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.70(3)
_cell_angle_beta                 101.74(3)
_cell_angle_gamma                112.78(3)
_cell_formula_units_Z            1
_cell_length_a                   12.711(3)
_cell_length_b                   13.004(3)
_cell_length_c                   15.439(3)
_cell_measurement_reflns_used    10846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.37
_cell_measurement_theta_min      2.19
_cell_volume                     2086.3(13)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.521
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Pt coated Si double crystal'
_diffrn_radiation_source         'Fixed gap multipole wiggler beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.85000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6175
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.9967
_exptl_absorpt_correction_T_min  0.8513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             974
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0724
_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^)+(0.1787P)^2^+0.0227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1989
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                4328
_reflns_number_total             6175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32563f.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        2086.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022638