The origin of the second relaxation process in the [Mn12O12(O2CR)16(H2O)4] single-molecule magnets: ‘Jahn‒Teller isomerism’ in the [Mn12O12] core
Sun, Ziming; Ruiz, Daniel; Hendrickson, David N.; Dilley, Neil R.; Brian Maple, M.; Soler, Mönica; Folting, Kirsten; Christou, George; Ribas, Joan; Chemical Communications  (1999) 1973–; doi:10.1039/a906451f

data_7115238
_publ_section_title
;
 The origin of the second relaxation process in the
 [Mn12O12(O2CR)16(H2O)4] single-molecule magnets: &#x2018;Jahn--Teller
 isomerism&#x2019; in the [Mn12O12] core
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              1973
_journal_paper_doi               10.1039/a906451f
_journal_year                    1999
_chemical_formula_sum            'C98 H189 Cl2 Mn12 N O50'
_chemical_formula_weight         2911.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.0 BETA  output'
_cell_angle_alpha                101.781(7)
_cell_angle_beta                 101.793(8)
_cell_angle_gamma                76.902(6)
_cell_formula_units_Z            2
_cell_length_a                   16.4221(19)
_cell_length_b                   27.434(3)
_cell_length_c                   15.8144(19)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    99
_cell_measurement_theta_max      12.44
_cell_measurement_theta_min      9.72
_cell_volume                     6699.2(14)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20129
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         22.474
_diffrn_reflns_theta_min         3.00285
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 5
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.2079
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.5464
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1449
_refine_ls_number_reflns         10082
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.6426
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                9421
_reflns_number_total             17359
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            906451f.txt
_cod_data_source_block           MSC97072
_cod_original_cell_volume        6699.1(14)
_cod_original_formula_sum        'C98 H189 Cl2 Mn12 N1 O50'
_cod_database_code               7115238