Narrowing the Zero-Field Tunneling Resonance by Decreasing the Crystal Symmetry of Mn12 Acetate.
Espín, Jordi; Zarzuela, Ricardo; Statuto, Nahuel; Juanhuix, Jordi; Maspoch, Daniel; Imaz, Inhar; Chudnovsky, Eugene; Tejada, Javier; Journal of the American Chemical Society 138 (2016) 9065–9068; doi:10.1021/jacs.6b05380

data_4130633
_publ_section_title
;
 Narrowing the Zero-Field Tunneling Resonance by Decreasing the Crystal
 Symmetry of Mn12 Acetate.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9065
_journal_page_last               9068
_journal_paper_doi               10.1021/jacs.6b05380
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C32 H48 Mn12 O48, C7, 2(O)'
_chemical_formula_sum            'C39 H48 Mn12 O50'
_chemical_formula_weight         1976.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                92.46
_cell_angle_beta                 97.97
_cell_angle_gamma                86.84
_cell_formula_units_Z            2
_cell_length_a                   13.790
_cell_length_b                   14.110
_cell_length_c                   18.580
_cell_measurement_reflns_used    340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      1
_cell_volume                     3572.599
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'M2DM bruker'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.765
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.915
_diffrn_reflns_Laue_measured_fraction_max 0.765
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46847
_diffrn_reflns_point_group_measured_fraction_full 0.915
_diffrn_reflns_point_group_measured_fraction_max 0.765
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.554
_diffrn_reflns_theta_min         1.107
_diffrn_source                   'synchrotron radiation'
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1271
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1680P)^2^+6.7987P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2725
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8627
_reflns_number_total             13919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b05380_si_001.cif
_cod_data_source_block           Mn12triclinic
_cod_original_cell_volume        3572.5
_cod_database_code               4130633
_shelxl_version_number           2013-2
_shelx_res_checksum              46300
_shelx_hkl_checksum              43210