#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309543.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_4309543
loop_
_publ_author_name
'Anastasios J. Tasiopoulos'
'Wolfgang Wernsdorfer'
'Khalil A. Abboud'
'George Christou'
_publ_section_title
;
[Mn12O12(OMe)2(O2CPh)16(H2O)2]2- Single-Molecule Magnets and Other Manganese
Compounds from a Reductive Aggregation Procedure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6324
_journal_page_last               6338
_journal_paper_doi               10.1021/ic050868w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15 H13 Mn O5'
_chemical_formula_weight         328.19
_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                89.490(2)
_cell_angle_beta                 79.478(2)
_cell_angle_gamma                86.150(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7757(9)
_cell_length_b                   10.0737(13)
_cell_length_c                   11.3144(14)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     757.58(17)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5025
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.9179
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0545
_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/[σ²(Fo²)+(0.0537P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2054
_reflns_number_total             3338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic050868wsi20050531_023714_3.cif
_cod_data_source_block           ts62
_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_database_code               4309543
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.0000 0.0198(2) Uani 1 2 d S . .
Mn2 Mn 0.5000 0.0000 0.0000 0.0195(2) Uani 1 2 d S . .
O1 O 0.4545(4) 0.1475(3) -0.1041(2) 0.0255(7) Uani 1 1 d . . .
O2 O 0.1197(4) 0.1873(3) -0.0613(3) 0.0267(7) Uani 1 1 d . . .
O3 O 0.0064(4) 0.0389(3) 0.1658(2) 0.0253(6) Uani 1 1 d . . .
O4 O 0.3219(4) 0.0988(3) 0.1553(2) 0.0263(7) Uani 1 1 d . . .
O5 O 0.2668(4) -0.0868(3) -0.0273(2) 0.0224(6) Uani 1 1 d . . .
C1 C 0.2893(6) 0.2161(4) -0.1110(4) 0.0230(9) Uani 1 1 d . . .
C2 C 0.3143(6) 0.3366(4) -0.1885(4) 0.0223(9) Uani 1 1 d . . .
C3 C 0.5016(7) 0.3684(4) -0.2477(4) 0.0329(10) Uani 1 1 d . . .
H3A H 0.6178 0.3148 -0.2369 0.040 Uiso 1 1 calc R . .
C4 C 0.5214(7) 0.4773(5) -0.3225(4) 0.0403(12) Uani 1 1 d . . .
H4A H 0.6510 0.4976 -0.3635 0.048 Uiso 1 1 calc R . .
C5 C 0.3552(8) 0.5568(5) -0.3385(4) 0.0448(13) Uani 1 1 d . . .
H5A H 0.3696 0.6308 -0.3912 0.054 Uiso 1 1 calc R . .
C6 C 0.1668(7) 0.5282(5) -0.2769(4) 0.0393(12) Uani 1 1 d . . .
H6A H 0.0517 0.5837 -0.2863 0.047 Uiso 1 1 calc R . .
C7 C 0.1456(7) 0.4188(4) -0.2019(4) 0.0318(10) Uani 1 1 d . . .
H7A H 0.0163 0.3997 -0.1594 0.038 Uiso 1 1 calc R . .
C8 C 0.1468(6) 0.0875(4) 0.2105(4) 0.0218(9) Uani 1 1 d . . .
C9 C 0.0898(6) 0.1336(4) 0.3377(4) 0.0232(9) Uani 1 1 d . . .
C10 C 0.2319(7) 0.1884(4) 0.3939(4) 0.0316(10) Uani 1 1 d . . .
H10A H 0.3641 0.1974 0.3502 0.038 Uiso 1 1 calc R . .
C11 C 0.1836(7) 0.2298(5) 0.5116(4) 0.0404(12) Uani 1 1 d . . .
H11A H 0.2820 0.2665 0.5493 0.048 Uiso 1 1 calc R . .
C12 C -0.0095(7) 0.2177(5) 0.5749(4) 0.0390(12) Uani 1 1 d . . .
H12A H -0.0437 0.2460 0.6564 0.047 Uiso 1 1 calc R . .
C13 C -0.1530(7) 0.1645(5) 0.5200(4) 0.0337(11) Uani 1 1 d . . .
H13A H -0.2856 0.1572 0.5635 0.040 Uiso 1 1 calc R . .
C14 C -0.1039(6) 0.1224(4) 0.4027(4) 0.0285(10) Uani 1 1 d . . .
H14A H -0.2026 0.0853 0.3655 0.034 Uiso 1 1 calc R . .
C15 C 0.2950(6) -0.2203(4) -0.0758(5) 0.0364(11) Uani 1 1 d . . .
H15A H 0.1651 -0.2605 -0.0640 0.055 Uiso 0.50 1 calc PR A 1
H15B H 0.3876 -0.2736 -0.0343 0.055 Uiso 0.50 1 calc PR A 1
H15C H 0.3513 -0.2173 -0.1618 0.055 Uiso 0.50 1 calc PR A 1
H15F H 0.2545 -0.2838 -0.0112 0.055 Uiso 0.50 1 calc PR A 2
H15D H 0.4370 -0.2396 -0.1112 0.055 Uiso 0.50 1 calc PR A 2
H15E H 0.2125 -0.2280 -0.1378 0.055 Uiso 0.50 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mn1 O5 180.00(17) 2 . ?
O5 Mn1 O3 93.06(11) 2 2 ?
O5 Mn1 O3 86.94(11) . 2 ?
O5 Mn1 O3 86.94(11) 2 . ?
O5 Mn1 O3 93.06(11) . . ?
O3 Mn1 O3 180.0 2 . ?
O5 Mn1 O2 89.13(10) 2 . ?
O5 Mn1 O2 90.87(10) . . ?
O3 Mn1 O2 87.28(11) 2 . ?
O3 Mn1 O2 92.72(11) . . ?
O5 Mn1 O2 90.87(10) 2 2 ?
O5 Mn1 O2 89.13(10) . 2 ?
O3 Mn1 O2 92.72(11) 2 2 ?
O3 Mn1 O2 87.28(11) . 2 ?
O2 Mn1 O2 180.00(15) . 2 ?
O5 Mn2 O5 180.0(2) . 2_655 ?
O5 Mn2 O1 93.47(11) . . ?
O5 Mn2 O1 86.53(11) 2_655 . ?
O5 Mn2 O1 86.53(11) . 2_655 ?
O5 Mn2 O1 93.47(11) 2_655 2_655 ?
O1 Mn2 O1 180.00(16) . 2_655 ?
O5 Mn2 O4 89.96(11) . . ?
O5 Mn2 O4 90.04(11) 2_655 . ?
O1 Mn2 O4 92.58(11) . . ?
O1 Mn2 O4 87.42(11) 2_655 . ?
O5 Mn2 O4 90.04(11) . 2_655 ?
O5 Mn2 O4 89.96(11) 2_655 2_655 ?
O1 Mn2 O4 87.42(11) . 2_655 ?
O1 Mn2 O4 92.58(11) 2_655 2_655 ?
O4 Mn2 O4 180.0(2) . 2_655 ?
C1 O1 Mn2 129.2(2) . . ?
C1 O2 Mn1 132.1(3) . . ?
C8 O3 Mn1 128.8(3) . . ?
C8 O4 Mn2 133.0(3) . . ?
C15 O5 Mn1 118.6(2) . . ?
C15 O5 Mn2 118.5(2) . . ?
Mn1 O5 Mn2 122.82(14) . . ?
O2 C1 O1 125.1(4) . . ?
O2 C1 C2 120.2(4) . . ?
O1 C1 C2 114.7(3) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 121.1(4) . . ?
C7 C2 C1 119.7(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
O4 C8 O3 124.8(4) . . ?
O4 C8 C9 119.5(3) . . ?
O3 C8 C9 115.7(3) . . ?
C10 C9 C14 118.8(4) . . ?
C10 C9 C8 119.9(4) . . ?
C14 C9 C8 121.3(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 120.4(4) . . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 119.8 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
O5 C15 H15F 109.5 . . ?
H15A C15 H15F 57.5 . . ?
H15B C15 H15F 55.0 . . ?
H15C C15 H15F 141.0 . . ?
O5 C15 H15D 109.5 . . ?
H15A C15 H15D 141.0 . . ?
H15B C15 H15D 57.5 . . ?
H15C C15 H15D 55.0 . . ?
H15F C15 H15D 109.5 . . ?
O5 C15 H15E 109.5 . . ?
H15A C15 H15E 55.0 . . ?
H15B C15 H15E 141.0 . . ?
H15C C15 H15E 57.5 . . ?
H15F C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O5 1.928(3) 2 ?
Mn1 O5 1.928(3) . ?
Mn1 O3 1.928(3) 2 ?
Mn1 O3 1.928(3) . ?
Mn1 O2 2.162(3) . ?
Mn1 O2 2.162(3) 2 ?
Mn2 O5 1.931(2) . ?
Mn2 O5 1.931(2) 2_655 ?
Mn2 O1 1.932(3) . ?
Mn2 O1 1.932(3) 2_655 ?
Mn2 O4 2.152(3) . ?
Mn2 O4 2.152(3) 2_655 ?
O1 C1 1.289(4) . ?
O2 C1 1.236(4) . ?
O3 C8 1.282(4) . ?
O4 C8 1.248(4) . ?
O5 C15 1.444(5) . ?
C1 C2 1.492(5) . ?
C2 C3 1.379(6) . ?
C2 C7 1.395(5) . ?
C3 C4 1.378(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.385(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(6) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.489(6) . ?
C9 C10 1.392(5) . ?
C9 C14 1.394(5) . ?
C10 C11 1.374(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.372(6) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
