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_7105304
_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
'Mark Murrie & Pascal Parois, Glasgow University'
_chemical_formula_moiety
'[Mn12O12(tBuCH2CO2)16(H2O)4].0.75MeNO2.0.5CH2Cl2'
_chemical_formula_sum            'C97.25 H187.25 Cl Mn12 N0.75 O49.5'
_chemical_formula_weight         2853.96
_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_method           SHELXL-97
_cell_angle_alpha                76.669(5)
_cell_angle_beta                 76.441(5)
_cell_angle_gamma                78.069(5)
_cell_formula_units_Z            2
_cell_length_a                   15.3530(11)
_cell_length_b                   15.5310(11)
_cell_length_c                   26.7020(12)
_cell_measurement_reflns_used    3394
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      2
_cell_volume                     5943.8(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 0.282
_diffrn_measured_fraction_theta_max 0.282
_diffrn_measurement_device_type  'Bruker Apex-II'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchtrotron
_diffrn_radiation_type           Xray
_diffrn_radiation_wavelength     0.47800
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            32067
_diffrn_reflns_theta_full        15.46
_diffrn_reflns_theta_max         15.46
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2978
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     1849
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+128.0706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                3177
_reflns_number_total             4879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923962f.txt
_cod_data_source_block           mn0311
_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_H-M      P-1
_cod_original_formula_sum        'C97.25 H187.25 Cl Mn12 N0.75 O49.50'
_cod_database_code               7105304