Mixed-Valence Tetranuclear Manganese Single-Molecule Magnets
Jae Yoo; Akira Yamaguchi; Motohiro Nakano; J. Krzystek; William E. Streib; Louis-Claude Brunel; Hidehiko Ishimoto; George Christou; David N. Hendrickson; Inorganic Chemistry 40 (2001) 4604–4616; doi:10.1021/ic0012928

data_4320151
_publ_section_title
;
 Mixed-Valence Tetranuclear Manganese Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4604
_journal_page_last               4616
_journal_paper_doi               10.1021/ic0012928
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C42 H48 Cl4 Mn4 N6 O6, 4(H2 O)'
_chemical_formula_sum            'C42 H56 Cl4 Mn4 N6 O10'
_chemical_formula_weight         1166.5
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 90.5495(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0852(4)
_cell_length_b                   20.8781(5)
_cell_length_c                   14.1835(3)
_cell_measurement_reflns_used    5278
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.38
_cell_volume                     5059.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and SHELXTL'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_details
' The detector was operated in 4x4 "binning" mode.'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
' 0.3 degree frames were measured with a counting time of 15.1 seconds each.'
_diffrn_measurement_device
'3-circle diffractometer with fixed chi of 54.74 degrees'
_diffrn_measurement_device_type  Bruker
_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  0.036
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29435
_diffrn_reflns_theta_full        27.469
_diffrn_reflns_theta_max         27.4917
_diffrn_reflns_theta_min         2.09798
_diffrn_standards_decay_%        0.0012
_diffrn_standards_interval_time  321
_diffrn_standards_number         3302
_exptl_absorpt_coefficient_mu    1.2454
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            rust
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000018(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   0.9799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4369
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.1228
_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         0.0434
_reflns_number_gt                4369
_reflns_number_total             5824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0012928_2.cif
_cod_data_source_block           MSC99083(Complex3)
_cod_original_cell_volume        5059.1(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4320151