Disorder effects in Mn~12~‒acetate at 83K
Cornia, Andrea; Fabretti, Antonio Costantino; Sessoli, Roberta; Sorace, Lorenzo; Gatteschi, Dante; Barra, Anne-Laure; Daiguebonne, Carole; Roisnel, Thierry; Acta Crystallographica Section C 58 (2002) m371–m373; doi:10.1107/S0108270102009010

data_2012808
_publ_section_title
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 Disorder effects in Mn~12~--acetate at 83K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m371
_journal_page_last               m373
_journal_paper_doi               10.1107/S0108270102009010
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Mn12 O12 (C2 H3 O2)16 (H2 O)4] , 4H2 O , 2C2 H4 O2'
_chemical_formula_moiety         'C32 H56 Mn12 O48 , 2C2 H4 O2 , 4H2 O'
_chemical_formula_sum            'C36 H72 Mn12 O56'
_chemical_formula_weight         2060.22
_chemical_name_common            Mn12-acetate
_chemical_name_systematic
;
hexadeca-\m-acetato-tetraaquadodeca-\m~3~-oxo-dodecamanganese
acetic acid disolvate tetrahydrate
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.1668(3)
_cell_length_b                   17.1668(3)
_cell_length_c                   12.2545(3)
_cell_measurement_reflns_used    70298
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.00
_cell_volume                     3611.39(13)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      83(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_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  0.053
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24331
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details 'Flack (1983), 1976 Friedel pairs Query'
_refine_ls_abs_structure_Flack   0.102(16)
_refine_ls_extinction_coef       0.00236(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.030
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+2.6570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.073
_reflns_number_gt                3980
_reflns_number_total             4151
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1192.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               2012808
_cod_database_fobs_code          2012808