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_5000294
_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         ?
_chemical_formula_sum            'C76 H108 Cl2 Mn8 N8 O36'
_chemical_formula_weight         2220.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.8797(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.6942(5)
_cell_length_b                   13.8473(4)
_cell_length_c                   20.0766(6)
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.48
_cell_volume                     4572.3(2)
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD area detector'
_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   5.13 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  0.054
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30652
_diffrn_reflns_theta_full        27.5098
_diffrn_reflns_theta_max         27.5098
_diffrn_reflns_theta_min         2.05929
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  91
_diffrn_standards_number         4718
_exptl_absorpt_coefficient_mu    1.2153
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopi
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .25
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.89
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.000000072(16)
_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   1.3678
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         6703
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.1359
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                6703
_reflns_number_total             10488
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000294