A new class of single-molecule magnets: mixed-valent [Mn12O8Cl4(O2CPh)8(hmp)6]
Boskovic, Colette; Brechin, Euan K.; Streib, William E.; Folting, Kirsten; Christou, George; Hendrickson, David N.; Chemical Communications  (2001) 467–; doi:10.1039/b010038m

data_7114928
_publ_section_title
;
 A new class of single-molecule magnets: mixed-valent
 [Mn12O8Cl4(O2CPh)8(hmp)6]
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              467
_journal_paper_doi               10.1039/b010038m
_journal_year                    2001
_chemical_formula_moiety
'C92 H76 Cl4 Mn12 N6 O30, 4(C H2 Cl2), 2(C4 H10 O)'
_chemical_formula_sum            'C104 H104 Cl12 Mn12 N6 O32'
_chemical_formula_weight         3034.68
_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
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                94.558(2)
_cell_angle_beta                 92.773(2)
_cell_angle_gamma                114.916(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2602(12)
_cell_length_b                   14.8241(12)
_cell_length_c                   15.7931(14)
_cell_measurement_reflns_used    5116
_cell_measurement_temperature    113
_cell_measurement_theta_max      55.207
_cell_measurement_theta_min      5.731
_cell_volume                     3005.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and XTEL, local package'
_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 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_details
; 0.3 degree frames were measured with a counting time of 30.1
seconds each.
;
_diffrn_measurement_device
'3-circle diffractometer with fixed chi of 54.75 degrees'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28667
_diffrn_reflns_theta_full        27.725
_diffrn_reflns_theta_max         27.725
_diffrn_reflns_theta_min         2.109
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.7860
_exptl_absorpt_correction_T_min  0.5972
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.65
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000018(5)
_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   1.5743
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9578
_refine_ls_R_factor_gt           0.0623
_refine_ls_shift/su_max          0.0059
_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         0.0698
_reflns_number_gt                9258
_reflns_number_total             13844
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            b010038m.txt
_cod_data_source_block           MSC99079
_cod_original_cell_volume        3005.9(7)
_cod_database_code               7114928
_diffrn_measurement_type         Bruker