Symmetry-Based Magnetic Anisotropy in the Trigonal Bipyramidal Cluster [Tp2(Me3tacn)3Cu3Fe2(CN)6]4+
Cai-Feng Wang; Jing-Lin Zuo; Bart M. Bartlett; You Song; Jeffrey R. Long; Xiao-Zeng You; Journal of the American Chemical Society 128 (2006) 7162–7163; doi:10.1021/ja061788+

data_4110647
_publ_section_title
;
 Symmetry-Based Magnetic Anisotropy in the Trigonal Bipyramidal Cluster
 [Tp2(Me3tacn)3Cu3Fe2(CN)6]4+
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7162
_journal_page_last               7163
_journal_paper_doi               10.1021/ja061788+
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C51 H87 B2 Cl4 Cu3 Fe2 N27 O18'
_chemical_formula_weight         1832.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 100.535(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.522(4)
_cell_length_b                   27.459(9)
_cell_length_c                   25.613(8)
_cell_measurement_reflns_used    2012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.1
_cell_volume                     8658(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            46105
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             3772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         16965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0531
_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^)+(0.05P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                11182
_reflns_number_total             16965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja061788si20060315_104438.cif
_cod_data_source_block           50905am
_cod_database_code               4110647