A low-temperature neutron diffraction study of Mn~12~-acetate
Langan, Paul; Robinson, Robert, A.; Brown, P. Jane; Argyriou, Dimitri, N.; Hendrickson, David, N.; Christou, George; Acta Crystallographica Section C 57 (2001) 909–910; doi:10.1107/S0108270101008599

data_2012122
_publ_section_title
;
 A low-temperature neutron diffraction study of Mn~12~-acetate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              909
_journal_page_last               910
_journal_paper_doi               10.1107/S0108270101008599
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Mn12 O12 (C2 D3 O2)16 (H2 O)4] , 2C2 H D3 O2 , 4H2 O'
_chemical_formula_moiety         'Mn12 C32 H8 D48 O48 , 2C2 H D3 O2 , 4H2 O'
_chemical_formula_sum            'C36 H18 D54 Mn12 O56'
_chemical_formula_weight         2115.26
_chemical_name_common
'Dodecanuclear mixed-1valence manganese carboxylate'
_chemical_name_systematic
;tetraaquahexadecaacetatododecaoxododecamanganese bis(acetic acid)
 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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.123(8)
_cell_length_b                   17.123(8)
_cell_length_c                   12.255(6)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      4.41
_cell_volume                     3593(3)
_computing_cell_refinement       'please provide details'
_computing_data_collection       'please provide details'
_computing_data_reduction        'please provide details'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full .952
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  'D9 four-circle diffractometer'
_diffrn_measurement_method       'equatorial geometry'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ILL nuclear reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     .84050
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .071
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1727
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31
_diffrn_reflns_theta_min         4.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 10
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1625
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          2
_exptl_crystal_size_min          6
_refine_diff_density_max         3.24
_refine_diff_density_min         -1.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.570
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      1.546
_refine_ls_R_factor_all          .095
_refine_ls_R_factor_gt           .089
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.066P)^2^+128.3191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .209
_reflns_number_gt                1600
_reflns_number_total             1727
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1327.cif
_cod_data_source_block           I
_cod_database_code               2012122
_cod_database_fobs_code          2012122