A Mn12 Single-Molecule Magnet [Mn12O12(OAc)12(dpp)4] (dppH = Diphenyl Phosphate) with No Coordinating Water Molecules
Guo-Qing Bian; Takayoshi Kuroda-Sowa; Hisashi Konaka; Masaki Hatano; Masahiko Maekawa; Megumu Munakata; Hitoshi Miyasaka; Masahiro Yamashita; Inorganic Chemistry 43 (2004) 4790–4792; doi:10.1021/ic049306n

data_4311401
_publ_section_title
;
 A Mn12 Single-Molecule Magnet [Mn12O12(OAc)12(dpp)4] (dppH = Diphenyl
 Phosphate) with No Coordinating Water Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4790
_journal_page_last               4792
_journal_paper_doi               10.1021/ic049306n
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety
'C72 H76 Mn12 O52 P4, 6.1(C H2 Cl2), 0.4(H2 O)'
_chemical_formula_sum            'C78.1 H89 Cl12.2 Mn12 O52.4 P4'
_chemical_formula_weight         3081.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 94.468(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8881(7)
_cell_length_b                   29.168(1)
_cell_length_c                   27.426(1)
_cell_measurement_reflns_used    23273
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     11873.7(8)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            106938
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6176.80
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.46
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         23234
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0635P)^2^+35.1590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                23234
_reflns_number_total             26629
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic049306nsi20040701_101959.cif
_cod_data_source_block           '[Mn12O12(dpp)4(AcO)12]_6.1CH2Cl2_0.4H2O'
_cod_original_cell_volume        11873.8(10)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C78.10 H89 Cl12.20 Mn12 O52.40 P4 '
_cod_database_code               4311401