Evidence for Single-Chain Magnet Behavior in a MnIII-NiII Chain Designed with High Spin Magnetic Units: A Route to High Temperature Metastable Magnets
Rodolphe Clérac; Hitoshi Miyasaka; Masahiro Yamashita; Claude Coulon; Journal of the American Chemical Society 124 (2002) 12837–12844; doi:10.1021/ja0203115

data_4115226
_publ_section_title
;
 Evidence for Single-Chain Magnet Behavior in a MnIII-NiII Chain Designed
 with High Spin Magnetic Units: A Route to High Temperature Metastable
 Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12837
_journal_page_last               12844
_journal_paper_doi               10.1021/ja0203115
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C62 H64 Cl2 Mn2 N10 Ni O14'
_chemical_formula_weight         1412.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.0586(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.140(3)
_cell_length_b                   15.975(1)
_cell_length_c                   18.6212(4)
_cell_measurement_temperature    293.2
_cell_volume                     6226.5(10)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9890
_diffrn_measured_fraction_theta_max 0.9890
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7110
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prism
_exptl_crystal_F_000             2920.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.734
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     413
_refine_ls_number_reflns         4539
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.0263
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                4539
_reflns_number_total             7110
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0203115.cif
_cod_data_source_block           '[Mn(saltmen)]2[Ni(pao)2(py'
_cod_original_cell_volume        6226.5(7)
_cod_original_formula_sum        'C62 H64 Cl2 N10 Mn2 O14 Ni '
_cod_database_code               4115226