#------------------------------------------------------------------------------
#$Date: 2017-05-06 00:49:52 +0300 (Sat, 06 May 2017) $
#$Revision: 196356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/42/1544237.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_1544237
loop_
_publ_author_name
'Xiong, Jin'
'Ding, Hai-Yan'
'Meng, Yin-Shan'
'Gao, Chen'
'Zhang, Xue-Jing'
'Meng, Zhao-Sha'
'Zhang, Yi-Quan'
'Shi, Wei'
'Wang, Bing-Wu'
'Gao, Song'
_publ_section_title
;
 Hydroxide-bridged five-coordinate Dy(III) single-molecule magnet
 exhibiting the record thermal relaxation barrier of magnetization among
 lanthanide-only dimers.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              1288
_journal_page_last               1294
_journal_paper_doi               10.1039/c6sc03621j
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C64 H102 Dy2 O8'
_chemical_formula_weight         1324.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-14 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3566(3)
_cell_length_b                   15.6297(2)
_cell_length_c                   20.7260(3)
_cell_measurement_reflns_used    31125
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.2110
_cell_measurement_theta_min      3.4140
_cell_volume                     6270.40(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            92012
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light greenish yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.4223
_exptl_crystal_size_mid          0.3552
_exptl_crystal_size_min          0.2168
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         7772
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0252
_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/[σ²(Fo²)+(0.0191P)²+8.1844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                6260
_reflns_number_total             7772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc03621j2.cif
_cod_data_source_block           dy2
_cod_depositor_comments
;Adding full bibliography for 1544237--1544239.cif.

 Adding full bibliography for 1544237--1544239.cif.
;
_cod_original_cell_volume        6270.38(18)
_cod_database_code               1544237
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Dy1 Dy 0.012784(6) 0.607231(7) 0.036549(5) 0.02022(4) Uani 1 1 d D
C1 C 0.02177(13) 0.58438(16) 0.20139(12) 0.0221(5) Uani 1 1 d .
O1 O 0.01352(9) 0.58887(12) 0.13664(8) 0.0243(4) Uani 1 1 d .
O2 O 0.08089(9) 0.70888(11) 0.01339(9) 0.0248(4) Uani 1 1 d .
C2 C -0.03077(13) 0.61658(16) 0.24278(12) 0.0236(5) Uani 1 1 d .
O3 O -0.07825(9) 0.69485(12) -0.00394(9) 0.0292(4) Uani 1 1 d .
C3 C -0.01749(15) 0.61769(18) 0.30882(13) 0.0296(6) Uani 1 1 d .
H3A H -0.0515 0.6404 0.3371 0.035 Uiso 1 1 calc R
O4 O -0.06482(10) 0.50200(12) 0.01388(9) 0.0301(4) Uani 1 1 d D
H4A H -0.1062(9) 0.4977(17) 0.0260(14) 0.036 Uiso 1 1 d D
C4 C 0.04329(16) 0.5870(2) 0.33457(13) 0.0365(7) Uani 1 1 d .
H4B H 0.0517 0.5907 0.3796 0.044 Uiso 1 1 calc R
C5 C 0.09156(15) 0.55110(19) 0.29424(13) 0.0339(6) Uani 1 1 d .
H5A H 0.1325 0.5280 0.3124 0.041 Uiso 1 1 calc R
C6 C 0.08259(13) 0.54734(17) 0.22771(12) 0.0262(5) Uani 1 1 d .
C7 C -0.10116(14) 0.64719(17) 0.21742(12) 0.0266(5) Uani 1 1 d .
C8 C -0.09231(16) 0.72815(18) 0.17650(14) 0.0367(7) Uani 1 1 d .
H8A H -0.0704 0.7729 0.2025 0.055 Uiso 1 1 calc R
H8B H -0.1377 0.7480 0.1618 0.055 Uiso 1 1 calc R
H8C H -0.0632 0.7153 0.1390 0.055 Uiso 1 1 calc R
C9 C -0.13534(14) 0.57554(19) 0.17831(13) 0.0308(6) Uani 1 1 d .
H9A H -0.1404 0.5246 0.2055 0.046 Uiso 1 1 calc R
H9B H -0.1065 0.5618 0.1409 0.046 Uiso 1 1 calc R
H9C H -0.1810 0.5945 0.1636 0.046 Uiso 1 1 calc R
C10 C -0.15152(15) 0.6699(2) 0.27206(14) 0.0376(7) Uani 1 1 d .
H10A H -0.1317 0.7157 0.2985 0.056 Uiso 1 1 calc R
H10B H -0.1595 0.6192 0.2990 0.056 Uiso 1 1 calc R
H10C H -0.1955 0.6891 0.2536 0.056 Uiso 1 1 calc R
C11 C 0.13529(14) 0.49912(18) 0.18589(13) 0.0301(6) Uani 1 1 d .
C12 C 0.09855(16) 0.42541(19) 0.15070(15) 0.0377(7) Uani 1 1 d .
H12A H 0.1320 0.3944 0.1239 0.057 Uiso 1 1 calc R
H12B H 0.0618 0.4486 0.1233 0.057 Uiso 1 1 calc R
H12C H 0.0784 0.3862 0.1825 0.057 Uiso 1 1 calc R
C13 C 0.17185(15) 0.5583(2) 0.13732(15) 0.0397(7) Uani 1 1 d .
H13A H 0.1373 0.5868 0.1103 0.060 Uiso 1 1 calc R
H13B H 0.2028 0.5244 0.1100 0.060 Uiso 1 1 calc R
H13C H 0.1987 0.6015 0.1607 0.060 Uiso 1 1 calc R
C14 C 0.19266(17) 0.4575(2) 0.22668(17) 0.0476(8) Uani 1 1 d .
H14A H 0.2251 0.4275 0.1982 0.071 Uiso 1 1 calc R
H14B H 0.1721 0.4166 0.2569 0.071 Uiso 1 1 calc R
H14C H 0.2174 0.5019 0.2508 0.071 Uiso 1 1 calc R
C15 C 0.11942(13) 0.77505(15) -0.00784(13) 0.0235(5) Uani 1 1 d .
C16 C 0.12762(14) 0.84988(17) 0.03069(14) 0.0285(6) Uani 1 1 d .
C17 C 0.16689(15) 0.91713(18) 0.00498(16) 0.0357(7) Uani 1 1 d .
H17A H 0.1727 0.9676 0.0300 0.043 Uiso 1 1 calc R
C18 C 0.19717(16) 0.91310(18) -0.05459(16) 0.0370(7) Uani 1 1 d .
H18A H 0.2229 0.9603 -0.0706 0.044 Uiso 1 1 calc R
C19 C 0.19003(14) 0.84033(18) -0.09115(14) 0.0320(6) Uani 1 1 d .
H19A H 0.2116 0.8378 -0.1323 0.038 Uiso 1 1 calc R
C20 C 0.15207(13) 0.77005(16) -0.06956(13) 0.0247(5) Uani 1 1 d .
C21 C 0.09338(16) 0.86050(18) 0.09724(14) 0.0351(6) Uani 1 1 d .
C22 C 0.1121(2) 0.7877(2) 0.14337(15) 0.0476(8) Uani 1 1 d .
H22A H 0.1624 0.7846 0.1481 0.071 Uiso 1 1 calc R
H22B H 0.0948 0.7334 0.1260 0.071 Uiso 1 1 calc R
H22C H 0.0910 0.7983 0.1856 0.071 Uiso 1 1 calc R
C23 C 0.01457(16) 0.8671(2) 0.08880(17) 0.0409(7) Uani 1 1 d .
H23A H 0.0038 0.9141 0.0591 0.061 Uiso 1 1 calc R
H23B H -0.0070 0.8782 0.1307 0.061 Uiso 1 1 calc R
H23C H -0.0032 0.8133 0.0711 0.061 Uiso 1 1 calc R
C24 C 0.1159(2) 0.9437(2) 0.13122(18) 0.0522(9) Uani 1 1 d .
H24A H 0.1051 0.9928 0.1036 0.078 Uiso 1 1 calc R
H24B H 0.1658 0.9420 0.1394 0.078 Uiso 1 1 calc R
H24C H 0.0912 0.9493 0.1723 0.078 Uiso 1 1 calc R
C25 C 0.14909(13) 0.68924(17) -0.11166(13) 0.0271(5) Uani 1 1 d .
C26 C 0.18716(14) 0.61702(17) -0.07632(15) 0.0322(6) Uani 1 1 d .
H26A H 0.1858 0.5649 -0.1026 0.048 Uiso 1 1 calc R
H26B H 0.1647 0.6063 -0.0347 0.048 Uiso 1 1 calc R
H26C H 0.2353 0.6338 -0.0691 0.048 Uiso 1 1 calc R
C27 C 0.18572(17) 0.7008(2) -0.17708(15) 0.0429(8) Uani 1 1 d .
H27A H 0.1630 0.7466 -0.2015 0.064 Uiso 1 1 calc R
H27B H 0.1832 0.6473 -0.2016 0.064 Uiso 1 1 calc R
H27C H 0.2342 0.7159 -0.1698 0.064 Uiso 1 1 calc R
C28 C 0.07443(14) 0.66469(18) -0.12877(13) 0.0295(6) Uani 1 1 d .
H28A H 0.0479 0.6561 -0.0890 0.044 Uiso 1 1 calc R
H28B H 0.0745 0.6117 -0.1540 0.044 Uiso 1 1 calc R
H28C H 0.0533 0.7106 -0.1542 0.044 Uiso 1 1 calc R
C29 C -0.07079(15) 0.76837(17) -0.04685(13) 0.0309(6) Uani 1 1 d .
H29A H -0.0656 0.7498 -0.0923 0.037 Uiso 1 1 calc R
H29B H -0.0302 0.8034 -0.0346 0.037 Uiso 1 1 calc R
C30 C -0.13716(16) 0.81781(19) -0.03745(15) 0.0377(7) Uani 1 1 d .
H30A H -0.1465 0.8562 -0.0744 0.045 Uiso 1 1 calc R
H30B H -0.1361 0.8518 0.0028 0.045 Uiso 1 1 calc R
C31 C -0.18989(16) 0.7460(2) -0.03360(15) 0.0385(7) Uani 1 1 d .
H31A H -0.2324 0.7649 -0.0112 0.046 Uiso 1 1 calc R
H31C H -0.2022 0.7248 -0.0771 0.046 Uiso 1 1 calc R
C32 C -0.15230(14) 0.6782(2) 0.00483(15) 0.0361(7) Uani 1 1 d .
H32C H -0.1649 0.6820 0.0510 0.043 Uiso 1 1 calc R
H32A H -0.1643 0.6204 -0.0112 0.043 Uiso 1 1 calc R
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'
Dy Dy -0.1892 4.4098 '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
O1 Dy1 O2 108.83(7) . .
O1 Dy1 O4 110.76(7) . 5_565
O2 Dy1 O4 100.71(7) . 5_565
O1 Dy1 O4 96.32(7) . .
O2 Dy1 O4 154.85(7) . .
O4 Dy1 O4 69.51(8) 5_565 .
O1 Dy1 O3 115.62(7) . .
O2 Dy1 O3 87.10(6) . .
O4 Dy1 O3 127.28(7) 5_565 .
O4 Dy1 O3 81.64(7) . .
O1 Dy1 Dy1 106.35(5) . 5_565
O2 Dy1 Dy1 131.87(5) . 5_565
O4 Dy1 Dy1 35.07(5) 5_565 5_565
O4 Dy1 Dy1 34.44(5) . 5_565
O3 Dy1 Dy1 106.05(5) . 5_565
O1 C1 C6 120.0(2) . .
O1 C1 C2 119.7(2) . .
C6 C1 C2 120.3(2) . .
C1 O1 Dy1 171.97(17) . .
C15 O2 Dy1 172.97(16) . .
C3 C2 C1 117.7(2) . .
C3 C2 C7 119.7(2) . .
C1 C2 C7 122.5(2) . .
C29 O3 C32 108.1(2) . .
C29 O3 Dy1 126.39(15) . .
C32 O3 Dy1 125.20(16) . .
C4 C3 C2 122.3(3) . .
Dy1 O4 Dy1 110.49(8) 5_565 .
C5 C4 C3 119.2(3) . .
C4 C5 C6 122.4(3) . .
C5 C6 C1 117.8(2) . .
C5 C6 C11 119.8(2) . .
C1 C6 C11 122.2(2) . .
C9 C7 C8 111.0(2) . .
C9 C7 C10 106.5(2) . .
C8 C7 C10 106.8(2) . .
C9 C7 C2 109.7(2) . .
C8 C7 C2 110.3(2) . .
C10 C7 C2 112.5(2) . .
C6 C11 C12 109.1(2) . .
C6 C11 C13 112.3(2) . .
C12 C11 C13 110.7(2) . .
C6 C11 C14 112.1(2) . .
C12 C11 C14 106.1(2) . .
C13 C11 C14 106.4(2) . .
O2 C15 C16 120.5(2) . .
O2 C15 C20 119.7(2) . .
C16 C15 C20 119.8(2) . .
C17 C16 C15 117.6(3) . .
C17 C16 C21 119.5(2) . .
C15 C16 C21 122.9(2) . .
C18 C17 C16 122.7(3) . .
C17 C18 C19 119.5(3) . .
C18 C19 C20 121.9(3) . .
C19 C20 C15 118.5(2) . .
C19 C20 C25 119.0(2) . .
C15 C20 C25 122.5(2) . .
C22 C21 C23 110.8(3) . .
C22 C21 C16 112.2(3) . .
C23 C21 C16 109.4(2) . .
C22 C21 C24 106.0(3) . .
C23 C21 C24 106.0(3) . .
C16 C21 C24 112.2(3) . .
C26 C25 C20 108.4(2) . .
C26 C25 C28 112.2(2) . .
C20 C25 C28 111.8(2) . .
C26 C25 C27 106.6(2) . .
C20 C25 C27 112.7(2) . .
C28 C25 C27 105.0(2) . .
O3 C29 C30 103.9(2) . .
C29 C30 C31 101.5(2) . .
C32 C31 C30 102.8(2) . .
O3 C32 C31 106.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.0943(17) .
Dy1 O2 2.1196(17) .
Dy1 O4 2.2409(19) 5_565
Dy1 O4 2.2765(19) .
Dy1 O3 2.3843(18) .
Dy1 Dy1 3.7116(2) 5_565
C1 O1 1.353(3) .
C1 C6 1.421(4) .
C1 C2 1.422(4) .
O2 C15 1.349(3) .
C2 C3 1.393(4) .
C2 C7 1.537(4) .
O3 C29 1.460(3) .
O3 C32 1.468(3) .
C3 C4 1.378(4) .
O4 Dy1 2.2409(19) 5_565
C4 C5 1.374(4) .
C5 C6 1.391(4) .
C6 C11 1.536(4) .
C7 C9 1.533(4) .
C7 C8 1.533(4) .
C7 C10 1.536(4) .
C11 C12 1.538(4) .
C11 C13 1.540(4) .
C11 C14 1.540(4) .
C15 C16 1.425(4) .
C15 C20 1.429(4) .
C16 C17 1.402(4) .
C16 C21 1.539(4) .
C17 C18 1.368(4) .
C18 C19 1.374(4) .
C19 C20 1.395(4) .
C20 C25 1.536(4) .
C21 C22 1.530(4) .
C21 C23 1.539(4) .
C21 C24 1.542(4) .
C25 C26 1.534(4) .
C25 C28 1.537(4) .
C25 C27 1.541(4) .
C29 C30 1.512(4) .
C30 C31 1.519(4) .
C31 C32 1.512(4) .
