A Heterometal Single-Molecule Magnet of [MnIII2NiII2Cl2(salpa)2]
Hiroki Oshio; Masayuki Nihei; Satoshi Koizumi; Takuya Shiga; Hiroyuki Nojiri; Motohiro Nakano; Naoki Shirakawa; Mitsuhiro Akatsu; Journal of the American Chemical Society 127 (2005) 4568–4569; doi:10.1021/ja042217p

data_4111542
_publ_section_title
;
 A Heterometal Single-Molecule Magnet of [MnIII2NiII2Cl2(salpa)2]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4568
_journal_page_last               4569
_journal_paper_doi               10.1021/ja042217p
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H52 Cl2 Mn2 N4 Ni2 O8'
_chemical_formula_weight         1015.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.985(3)
_cell_length_b                   25.985(3)
_cell_length_c                   13.1692(19)
_cell_measurement_reflns_used    807
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      1.57
_cell_volume                     8892.1(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1255
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19123
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          3.299
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                1806
_reflns_number_total             3202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042217psi20041227_033913.cif
_cod_data_source_block           '[Mn(III)2Ni(II)2Cl2(salpa)2]'
_cod_original_cell_volume        8891.8(18)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4111542