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_7105302
_publ_section_title
;
 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].MeNO2.0.85CH2Cl2'
_chemical_formula_sum            'C97.85 H188.7 Cl1.7 Mn12 N O50'
_chemical_formula_weight         2898.94
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             09-06-12
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.817(2)
_cell_angle_beta                 78.1610(10)
_cell_angle_gamma                78.264(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8368(4)
_cell_length_b                   16.4179(5)
_cell_length_c                   27.3955(7)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     6695.5(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52152
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.663
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs scaled by 0.89'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3023
_exptl_crystal_recrystallization_method
;
?
;
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_platon_squeeze_details
;
0.85CH2Cl2 = 71 electrons
;
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         26597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0740P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                20068
_reflns_number_total             26597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b923962f.txt
_cod_data_source_block           sp8038
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom/difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C97.85 H188.70 Cl1.70 Mn12 N O50'
_cod_database_code               7105302