Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII, MnII). Are Single Molecule Magnets Predictable?
Mihail Atanasov; Christoph Busche; Peter Comba; Fadi El Hallak; Bodo Martin; Gopalan Rajaraman; Joris van Slageren; Hubert Wadepohl; Inorganic Chemistry 47 (2008) 8112–8125; doi:10.1021/ic800556c

data_4305571
_publ_section_title
;
Trinuclear {M1}CN{M2}2 Complexes (M1= CrIII, FeIII, CoIII; M2= CuII, NiII,
MnII). Are Single Molecule Magnets Predictable?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8112
_journal_page_last               8125
_journal_paper_doi               10.1021/ic800556c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C62 H62 Cr Mn2 N16 O12'
_chemical_formula_weight         1385.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                co_cb2a
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.350(3)
_cell_angle_beta                 73.884(3)
_cell_angle_gamma                66.791(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2504(15)
_cell_length_b                   12.6356(18)
_cell_length_c                   13.8690(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1737.0(4)
_computing_cell_refinement       'SAINT (Bruker AXS, 1997-2006)'
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2006)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens, 1999-2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            27827
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.53
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.9260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004-2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.984
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                4146
_reflns_number_total             6136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800556c_si_001_1.cif
_cod_data_source_block           trans_CrIII[MnL1]2Cl
_cod_database_code               4305571
_audit_block_refno               240