Single-Molecule Magnets: Ligand-Induced Core Distortion and Multiple Jahn-Teller Isomerism in [Mn12O12(O2CMe)8(O2PPh2)8(H2O)4]
Colette Boskovic; Maren Pink; John C. Huffman; David N. Hendrickson; George Christou; Journal of the American Chemical Society 123 (2001) 9914–9915; doi:10.1021/ja016341+

data_5000296
_publ_section_title
;
Single-Molecule Magnets: Ligand-Induced Core Distortion and Multiple
Jahn-Teller Isomerism in [Mn12O12(O2CMe)8(O2PPh2)8(H2O)4]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9914
_journal_page_last               9915
_journal_paper_doi               10.1021/ja016341+
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         ?
_chemical_formula_sum            'C182 H193 Mn18 N7 O74 P12'
_chemical_formula_weight         5023.11
_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'
_cell_angle_alpha                90
_cell_angle_beta                 114.9660
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   55.071(4)
_cell_length_b                   33.491(3)
_cell_length_c                   27.331(2)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    ?
_cell_measurement_theta_max      21.45
_cell_measurement_theta_min      2.20
_cell_volume                     45699(7)
_diffrn_ambient_temperature      ?
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measurement_details
'   0.30 degree frames measured for 182.93 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  5750
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        ?
_diffrn_reflns_theta_max         ?
_diffrn_reflns_theta_min         ?
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  3883
_diffrn_standards_number         4355
_exptl_absorpt_coefficient_mu    1.1206
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             20448
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .25
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.6418
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         5750
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.1513
_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         0.0801
_reflns_number_gt                5750
_reflns_number_total             52187
_reflns_threshold_expression     'Fo^2^> 3.00\s(Fo^2^)'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               5000296