Pressure-induced Jahn-Teller switching in a Mn12 nanomagnet.
Parois, Pascal; Moggach, Stephen A; Sanchez-Benitez, Javier; Kamenev, Konstantin V; Lennie, Alistair R; Warren, John E; Brechin, Euan K; Parsons, Simon; Murrie, Mark; Chemical communications (Cambridge, England) 46 (2010) 1881–1883; doi:10.1039/b923962f

data_7105306
_publ_section_title
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 Pressure-induced Jahn-Teller switching in a Mn12 nanomagnet.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1881
_journal_page_last               1883
_journal_paper_doi               10.1039/b923962f
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'Pascal Parois & Mark Murrie '
_chemical_formula_moiety         '[Mn12O12(tBuCH2CO2)16(H2O)4].2MeNO2'
_chemical_formula_sum            'C98 H189 Cl2 Mn12 N O50'
_chemical_formula_weight         2911.68
_chemical_name_systematic
;
?
;
_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_date             09-11-09
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.5270(10)
_cell_angle_beta                 78.0850(10)
_cell_angle_gamma                77.7050(10)
_cell_formula_units_Z            2
_cell_length_a                   16.0888(10)
_cell_length_b                   16.6899(10)
_cell_length_c                   27.5390(17)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      2
_cell_volume                     6930.0(7)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.47800
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            68385
_diffrn_reflns_theta_full        17.26
_diffrn_reflns_theta_max         17.26
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3036
_exptl_crystal_recrystallization_method
;
>From MeNO2 and CH2Cl2
Crystal at RT and ambient pressure AFTER compression to 1.5 GPa.
;
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     997
_refine_ls_number_reflns         27186
_refine_ls_number_restraints     4866
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0817
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1628P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.2745
_reflns_number_gt                16773
_reflns_number_total             27186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923962f.txt
_cod_data_source_block           mnjt12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105306