Single-Molecule Magnets: Novel Mn8 and Mn9 Carboxylate Clusters Containing an Unusual Pentadentate Ligand Derived from Pyridine-2,6-dimethanol
Colette Boskovic; Wolfgang Wernsdorfer; Kirsten Folting; John C. Huffman; David N. Hendrickson; George Christou; Inorganic Chemistry 41 (2002) 5107–5118; doi:10.1021/ic020217p

data_5000292
_publ_section_title
;
Single-Molecule Magnets: Novel Mn8 and Mn9 Carboxylate Clusters Containing
an Unusual Pentadentate Ligand Derived from Pyridine-2,6-dimethanol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5107
_journal_page_last               5118
_journal_paper_doi               10.1021/ic020217p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C85 H111 Mn9 N7 O38, 0.2(C2 H3 N), C3.87'
_chemical_formula_sum            'C89.3 H111.6 Mn9 N7.2 O38'
_chemical_formula_weight         2388.34
_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
_cell_angle_alpha                78.6887(8)
_cell_angle_beta                 77.9596(8)
_cell_angle_gamma                82.3176(8)
_cell_formula_units_Z            2
_cell_length_a                   12.1312(4)
_cell_length_b                   18.8481(6)
_cell_length_c                   23.2600(7)
_cell_measurement_reflns_used    6368
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.29
_cell_volume                     5076.4(5)
_diffrn_ambient_temperature      116(2)
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.13 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58559
_diffrn_reflns_theta_full        27.5327
_diffrn_reflns_theta_max         27.5327
_diffrn_reflns_theta_min         2.13764
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  307
_diffrn_standards_number         6369
_exptl_absorpt_coefficient_mu    1.1680
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallellopiped
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.000000148(9)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1328
_refine_ls_number_reflns         14798
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          1.67
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.04F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                14798
_reflns_number_total             23350
_reflns_threshold_expression     'Fo^2^> 2.00\s(Fo^2^)'
_cod_database_code               5000292