#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012808
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m371
_journal_page_last  m373
_publ_section_title
;
Disorder effects in the structure of Mn~12~-acetate at 83 K
;
loop_
_publ_author_name
  'Cornia, Andrea'
  'Fabretti, Antonio Costantino'
  'Sessoli, Roberta'
  'Sorace, Lorenzo'
  'Gatteschi, Dante'
  'Barra, Anne-Laure'
  'Daiguebonne, Carole'
  'Roisnel, Thierry'
_chemical_name_common  Mn12-acetate
_chemical_formula_moiety  'C32 H56 Mn12 O48 , 2C2 H4 O2 , 4H2 O'
_chemical_formula_sum  'C36 H72 Mn12 O56'
_chemical_formula_iupac
  '[Mn12 O12 (C2 H3 O2)16 (H2 O)4] , 4H2 O , 2C2 H4 O2'
_chemical_formula_weight  2060.22
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I -4'
_symmetry_space_group_name_Hall  'I -4'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'y+1/2, -x+1/2, -z+1/2'
  '-y+1/2, x+1/2, -z+1/2'
_cell_length_a  17.1668(3)
_cell_length_b  17.1668(3)
_cell_length_c  12.2545(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3611.39(13)
_cell_formula_units_Z  2
_cell_measurement_temperature  83(2)
_exptl_crystal_density_diffrn  1.895
_diffrn_ambient_temperature  83(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Mn1 -0.08339(2) 0.01783(2) 0.07815(4) 0.01272(10) Uani d . 1 . . Mn
  Mn2 -0.24182(2) 0.04803(2) 0.08026(4) 0.01491(10) Uani d . 1 . . Mn
  Mn3 -0.19841(2) -0.14079(2) 0.01641(3) 0.01604(11) Uani d . 1 . . Mn
  O1 -0.07053(10) 0.01528(10) -0.07593(16) 0.0129(4) Uani d . 1 . . O
  O2 -0.10585(11) -0.14810(11) -0.06681(15) 0.0147(4) Uani d . 1 A . O
  O3 -0.17552(10) -0.03871(10) 0.06645(15) 0.0142(4) Uani d . 1 A . O
  O12 -0.26415(15) -0.10336(14) -0.1261(2) 0.0315(6) Uani d D 1 A . O
  H12A -0.250(3) -0.126(3) -0.184(3) 0.082(15) Uiso d D 1 . . H
  H12B -0.277(3) -0.0561(15) -0.131(6) 0.082(15) Uiso d D 1 . . H
  O13 -0.21629(14) -0.18889(15) -0.3008(2) 0.0341(6) Uani d . 1 . . O
  H13A -0.1696 -0.2161 -0.2886 0.082 Uiso d . 1 . . H
  H13B -0.2450 -0.2200 -0.3346 0.082 Uiso d . 1 . . H
  O4 -0.08534(11) 0.01962(11) 0.23458(16) 0.0171(4) Uani d . 1 . . O
  O5 -0.21272(11) 0.04686(12) 0.25772(17) 0.0196(4) Uani d . 1 A . O
  C1 -0.14510(17) 0.03571(16) 0.2929(2) 0.0184(6) Uani d . 1 A . C
  C2 -0.12864(19) 0.04385(19) 0.4134(3) 0.0256(6) Uani d D 1 . . C
  H2A -0.0879 0.0069 0.4346 0.057(4) Uiso calc RD 1 A . H
  H2B -0.1762 0.0329 0.4548 0.057(4) Uiso calc RD 1 . . H
  H2C -0.1112 0.0971 0.4289 0.057(4) Uiso calc RD 1 . . H
  O8 -0.33490(11) -0.01406(12) 0.10130(17) 0.0191(4) Uani d D 1 A . O
  O9 -0.29783(12) -0.13967(12) 0.09568(19) 0.0235(5) Uani d D 1 A . O
  C5 -0.34687(16) -0.08623(16) 0.1120(2) 0.0171(5) Uani d D 1 . . C
  C6 -0.42692(17) -0.10966(17) 0.1491(3) 0.0239(6) Uani d D 1 A . C
  H6A -0.4390 -0.1618 0.1212 0.057(4) Uiso calc RD 1 . . H
  H6B -0.4652 -0.0723 0.1212 0.057(4) Uiso calc RD 1 . . H
  H6C -0.4287 -0.1102 0.2290 0.057(4) Uiso calc RD 1 . . H
  O10 -0.30780(12) 0.13681(12) 0.1125(2) 0.0269(5) Uani d . 1 A . O
  O11 -0.24671(12) 0.23385(12) 0.0278(2) 0.0246(5) Uani d . 1 A . O
  C7 -0.30302(16) 0.20626(15) 0.0799(2) 0.0171(5) Uani d . 1 . . C
  C8 -0.36954(17) 0.25892(17) 0.1077(2) 0.0218(6) Uani d D 1 A . C
  H8A -0.3749 0.2989 0.0511 0.057(4) Uiso calc RD 1 . . H
  H8B -0.3596 0.2840 0.1782 0.057(4) Uiso calc RD 1 . . H
  H8C -0.4177 0.2284 0.1120 0.057(4) Uiso calc RD 1 . . H
  O6A -0.2797(3) 0.0690(3) -0.0832(4) 0.0188(6) Uiso d PD 0.457(7) A 1 O
  O7A -0.1875(4) 0.1434(4) -0.1609(6) 0.0201(6) Uiso d PD 0.457(7) A 1 O
  C3A -0.2442(4) 0.0945(4) -0.1654(7) 0.0204(8) Uiso d PD 0.457(7) A 1 C
  C4A -0.2673(6) 0.0679(5) -0.2792(6) 0.0363(12) Uiso d PD 0.457(7) A 1 C
  H4A1 -0.2253 0.0362 -0.3104 0.057(4) Uiso calc PR 0.457(7) A 1 H
  H4A2 -0.2764 0.1134 -0.3256 0.057(4) Uiso calc PR 0.457(7) A 1 H
  H4A3 -0.3150 0.0367 -0.2749 0.057(4) Uiso calc PR 0.457(7) A 1 H
  O6B -0.2596(3) 0.0476(3) -0.0997(3) 0.0188(6) Uiso d PD 0.543(7) A 2 O
  O7B -0.1970(3) 0.1547(3) -0.1572(5) 0.0201(6) Uiso d PD 0.543(7) A 2 O
  C3B -0.2293(3) 0.0897(4) -0.1738(6) 0.0204(8) Uiso d PD 0.543(7) A 2 C
  C4B -0.2337(5) 0.0578(4) -0.2869(5) 0.0363(12) Uiso d PD 0.543(7) A 2 C
  H4B1 -0.2467 0.0998 -0.3378 0.057(4) Uiso calc PR 0.543(7) A 2 H
  H4B2 -0.2739 0.0173 -0.2901 0.057(4) Uiso calc PR 0.543(7) A 2 H
  H4B3 -0.1832 0.0352 -0.3069 0.057(4) Uiso calc PR 0.543(7) A 2 H
  O14 -0.4148(3) -0.0726(2) -0.1212(5) 0.0482(14) Uiso d PG 0.50 . . O
  O15 -0.4352(3) 0.0537(2) -0.0962(5) 0.0446(13) Uiso d PG 0.50 . . O
  H15 -0.3760 0.0558 -0.0997 0.053 Uiso d PG 0.50 . . H
  C9 -0.4605(2) -0.01792(19) -0.1119(3) 0.0369(16) Uiso d PG 0.50 . . C
  C10 -0.5463(2) -0.0248(3) -0.1120(7) 0.052(2) Uiso d PG 0.50 . . C
  H10A -0.5618 -0.0696 -0.1567 0.077 Uiso calc PR 0.50 . . H
  H10B -0.5692 0.0228 -0.1424 0.077 Uiso calc PR 0.50 . . H
  H10C -0.5649 -0.0322 -0.0371 0.077 Uiso calc PR 0.50 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Mn1 0.01215(19) 0.01262(19) 0.01338(18) -0.00033(14) 0.00068(14)
  -0.00004(15)
  Mn2 0.01247(19) 0.0129(2) 0.0194(2) 0.00037(14) 0.00188(16) 0.00100(16)
  Mn3 0.0134(2) 0.0136(2) 0.0211(2) -0.00063(16) 0.00259(16) -0.00320(16)
  O1 0.0129(9) 0.0118(8) 0.0139(8) 0.0017(7) -0.0008(7) -0.0003(8)
  O2 0.0143(9) 0.0121(8) 0.0176(9) -0.0008(7) -0.0001(8) -0.0007(8)
  O3 0.0123(8) 0.0145(9) 0.0159(9) -0.0010(7) 0.0004(7) -0.0003(7)
  O12 0.0353(14) 0.0251(12) 0.0341(12) 0.0083(10) -0.0137(10) -0.0095(10)
  O13 0.0261(12) 0.0397(14) 0.0364(13) 0.0027(10) -0.0095(10) -0.0137(11)
  O4 0.0182(10) 0.0188(10) 0.0144(9) -0.0016(8) 0.0010(7) -0.0007(7)
  O5 0.0192(10) 0.0191(9) 0.0206(10) 0.0004(8) 0.0045(8) 0.0000(8)
  C1 0.0217(14) 0.0151(13) 0.0183(13) -0.0021(10) 0.0007(11) -0.0006(10)
  C2 0.0292(16) 0.0302(16) 0.0174(13) -0.0016(12) 0.0017(12) -0.0028(12)
  O8 0.0156(9) 0.0162(9) 0.0256(12) 0.0005(7) 0.0029(8) 0.0035(8)
  O9 0.0178(10) 0.0185(10) 0.0343(12) 0.0007(8) 0.0070(9) -0.0055(9)
  C5 0.0162(13) 0.0196(14) 0.0156(12) -0.0008(11) 0.0011(10) 0.0009(10)
  C6 0.0146(14) 0.0193(14) 0.0379(17) -0.0004(11) 0.0079(12) 0.0037(13)
  O10 0.0167(10) 0.0176(10) 0.0464(14) 0.0049(8) 0.0114(9) 0.0079(9)
  O11 0.0201(10) 0.0186(10) 0.0352(12) 0.0033(8) 0.0084(9) 0.0057(9)
  C7 0.0170(12) 0.0174(12) 0.0168(12) 0.0022(10) 0.0014(11) 0.0000(11)
  C8 0.0220(14) 0.0178(14) 0.0256(16) 0.0017(11) 0.0036(11) 0.0010(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Mn1 Mn2 . 2.7687(6) n
  Mn1 Mn1 4 2.8204(7) n
  Mn1 Mn1 2 2.9280(8) n
  Mn1 O3 . 1.8611(18) y
  Mn1 O2 3 1.8804(18) y
  Mn1 O1 . 1.902(2) y
  Mn1 O1 4 1.9154(18) y
  Mn1 O1 3 1.9206(17) y
  Mn1 O4 . 1.918(2) y
  Mn2 O3 . 1.8818(18) y
  Mn2 O2 3 1.8975(19) y
  Mn2 O8 . 1.938(2) y
  Mn2 O10 . 1.940(2) y
  Mn2 O6A . 2.137(5) y
  Mn2 O6B . 2.227(4) y
  Mn2 O5 . 2.231(2) y
  Mn3 O2 . 1.8923(19) y
  Mn3 O3 . 1.8977(18) y
  Mn3 O9 . 1.964(2) y
  Mn3 O11 4 1.993(2) y
  Mn3 O7A 4 2.161(7) y
  Mn3 O7B 4 2.114(6) y
  Mn3 O12 . 2.177(2) y
  O12 H12A . 0.85(2) n
  O12 H12B . 0.843(19) n
  O13 H13A . 0.9396 n
  O13 H13B . 0.8366 n
  O4 C1 . 1.280(4) n
  O5 C1 . 1.253(4) n
  C1 C2 . 1.510(4) n
  C2 H2A . 0.9800 n
  C2 H2B . 0.9800 n
  C2 H2C . 0.9800 n
  O8 C5 . 1.263(3) n
  O9 C5 . 1.261(3) n
  C5 C6 . 1.502(4) n
  C6 H6A . 0.9800 n
  C6 H6B . 0.9800 n
  C6 H6C . 0.9800 n
  O10 C7 . 1.260(3) n
  O11 C7 . 1.251(4) n
  C7 C8 . 1.496(4) n
  C8 H8A . 0.9800 n
  C8 H8B . 0.9800 n
  C8 H8C . 0.9800 n
  O6A C3A . 1.257(9) n
  O7A C3A . 1.286(10) n
  C3A C4A . 1.520(10) n
  C4A H4A1 . 0.9800 n
  C4A H4A2 . 0.9800 n
  C4A H4A3 . 0.9800 n
  O6B C3B . 1.271(7) n
  O7B C3B . 1.264(8) n
  C3B C4B . 1.492(9) n
  C4B H4B1 . 0.9800 n
  C4B H4B2 . 0.9800 n
  C4B H4B3 . 0.9800 n
  O14 C9 . 1.2281 n
  O15 C9 . 1.3188 n
  O15 H15 . 1.0182 n
  C9 C10 . 1.4781 n
  C10 H10A . 0.9800 n
  C10 H10B . 0.9800 n
  C10 H10C . 0.9800 n
_cod_database_code 2012808