#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/71/7037157.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_7037157
loop_
_publ_author_name
'Ke, Hongshan'
'Zhang, Sheng'
'Li, Xin'
'Wei, Qing'
'Xie, Gang'
'Wang, Wenyuan'
'Chen, Sanping'
_publ_section_title
;
 A Dy2 single-molecule magnet with benzoate anions and phenol-O(-)
 bridging groups.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              21025
_journal_page_last               21031
_journal_paper_doi               10.1039/c5dt03607k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C62 H62 Dy2 N8 O22'
_chemical_formula_weight         1596.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1jq2gs
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.478(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.432(2)
_cell_length_b                   10.503(2)
_cell_length_c                   24.428(4)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     3408.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.1524
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16331
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.325
_refine_diff_density_min         -2.542
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.577
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.574
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.1549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                4465
_reflns_number_total             5965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03607k2.cif
_cod_data_source_block           xb8432_0m
_cod_depositor_comments          'Adding full bibliography for 7037157.cif.'
_cod_original_cell_volume        3408.9(11)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7037157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C23 C 0.5302(13) 0.0184(16) 0.3745(6) 0.085(8) Uani 1 1 d G
C22 C 0.5961(11) -0.084(2) 0.3749(7) 0.112(10) Uani 1 1 d G
H22 H 0.6463 -0.0823 0.3525 0.134 Uiso 1 1 calc R
C21 C 0.5869(11) -0.1880(16) 0.4088(8) 0.127(12) Uani 1 1 d G
H21 H 0.6310 -0.2563 0.4091 0.153 Uiso 1 1 calc R
C20 C 0.5118(12) -0.1901(13) 0.4423(7) 0.089(8) Uani 1 1 d G
H20 H 0.5057 -0.2599 0.4650 0.106 Uiso 1 1 calc R
C18 C 0.4459(9) -0.0880(15) 0.4419(6) 0.063(6) Uani 1 1 d G
C19 C 0.4551(10) 0.0163(12) 0.4080(7) 0.064(6) Uani 1 1 d G
C4 C 0.0242(11) 0.1695(15) 0.2809(7) 0.095(8) Uani 1 1 d G
H4 H 0.0765 0.2284 0.2857 0.114 Uiso 1 1 calc R
C5 C -0.0037(15) 0.1121(19) 0.2297(6) 0.140(14) Uani 1 1 d G
H5 H 0.0298 0.1326 0.2002 0.169 Uiso 1 1 calc R
C6 C -0.0818(15) 0.0241(18) 0.2226(5) 0.127(13) Uani 1 1 d G
H6 H -0.1005 -0.0143 0.1883 0.152 Uiso 1 1 calc R
C7 C -0.1319(12) -0.0066(15) 0.2667(8) 0.111(10) Uani 1 1 d G
H7 H -0.1842 -0.0655 0.2619 0.134 Uiso 1 1 calc R
C8 C -0.1040(12) 0.0507(15) 0.3179(6) 0.084(8) Uani 1 1 d G
H8 H -0.1375 0.0302 0.3474 0.101 Uiso 1 1 calc R
C3 C -0.0259(12) 0.1388(14) 0.3250(5) 0.068(6) Uani 1 1 d G
C26 C -0.2532(14) 0.4438(18) 0.2558(7) 0.144(13) Uani 1 1 d G
H26 H -0.2565 0.3762 0.2310 0.173 Uiso 1 1 calc R
C27 C -0.2961(13) 0.560(2) 0.2387(5) 0.131(13) Uani 1 1 d G
H27 H -0.3280 0.5707 0.2026 0.157 Uiso 1 1 calc R
C28 C -0.2912(12) 0.6615(17) 0.2758(7) 0.134(12) Uani 1 1 d G
H28 H -0.3198 0.7394 0.2644 0.161 Uiso 1 1 calc R
C31 C -0.2434(12) 0.6461(14) 0.3298(7) 0.095(8) Uani 1 1 d G
H31 H -0.2401 0.7137 0.3546 0.114 Uiso 1 1 calc R
C29 C -0.2005(10) 0.5295(16) 0.3469(5) 0.070(6) Uani 1 1 d G
C30 C -0.2054(13) 0.4284(13) 0.3098(8) 0.096(8) Uani 1 1 d G
H30 H -0.1768 0.3505 0.3213 0.115 Uiso 1 1 calc R
Dy1 Dy 0.05485(7) 0.35218(8) 0.47630(4) 0.0439(3) Uani 1 1 d .
O1 O -0.0260(9) 0.1672(11) 0.4225(5) 0.054(3) Uani 1 1 d .
O2 O 0.0724(10) 0.2924(13) 0.3817(5) 0.061(4) Uani 1 1 d .
C2 C 0.0113(15) 0.2035(18) 0.3800(9) 0.052(5) Uani 1 1 d .
O3 O 0.1765(9) 0.1899(12) 0.4845(5) 0.056(4) Uani 1 1 d .
N1 N 0.0249(11) 0.1704(14) 0.5419(6) 0.052(4) Uani 1 1 d .
N3 N 0.2316(11) -0.0120(15) 0.5068(7) 0.061(5) Uani 1 1 d .
H3 H 0.2258 -0.0813 0.5248 0.074 Uiso 1 1 calc R
N2 N 0.0917(11) 0.0707(15) 0.5388(6) 0.059(4) Uani 1 1 d .
H10A H 0.0842 -0.0008 0.5548 0.071 Uiso 1 1 calc R
C25 C 0.1668(14) 0.089(2) 0.5105(8) 0.051(5) Uani 1 1 d .
O4 O -0.0614(9) 0.4186(11) 0.5330(5) 0.056(3) Uani 1 1 d .
C11 C -0.1204(11) 0.3764(16) 0.5612(6) 0.035(4) Uani 1 1 d U
C13 C -0.0364(13) 0.160(2) 0.5767(7) 0.056(5) Uani 1 1 d U
H13 H -0.0314 0.0858 0.5979 0.067 Uiso 1 1 calc R
C12 C -0.1106(14) 0.2468(18) 0.5864(7) 0.049(5) Uani 1 1 d .
O6 O -0.2158(11) 0.5567(13) 0.5466(6) 0.074(4) Uani 1 1 d U
C16 C -0.2734(14) 0.392(2) 0.6071(9) 0.071(7) Uani 1 1 d .
H16 H -0.3258 0.4426 0.6159 0.085 Uiso 1 1 calc R
C10 C -0.2116(13) 0.4401(19) 0.5701(8) 0.056(5) Uani 1 1 d .
C15 C -0.2591(19) 0.273(2) 0.6309(8) 0.079(7) Uani 1 1 d .
H15 H -0.3033 0.2404 0.6534 0.094 Uiso 1 1 calc R
O5 O 0.5362(14) 0.120(2) 0.3408(9) 0.132(7) Uani 1 1 d .
C24 C 0.601(2) 0.125(4) 0.2994(14) 0.196(18) Uani 1 1 d .
H24A H 0.6692 0.1356 0.3168 0.294 Uiso 1 1 calc R
H24B H 0.5819 0.1965 0.2754 0.294 Uiso 1 1 calc R
H24C H 0.5946 0.0481 0.2782 0.294 Uiso 1 1 calc R
C14 C -0.1802(17) 0.206(2) 0.6205(8) 0.075(7) Uani 1 1 d .
H14 H -0.1701 0.1259 0.6369 0.090 Uiso 1 1 calc R
C9 C -0.3139(18) 0.610(3) 0.5382(11) 0.121(9) Uani 1 1 d U
H9A H -0.3626 0.5435 0.5292 0.181 Uiso 1 1 calc R
H9B H -0.3192 0.6702 0.5084 0.181 Uiso 1 1 calc R
H9C H -0.3262 0.6523 0.5714 0.181 Uiso 1 1 calc R
O11 O 0.3971(13) 0.1199(15) 0.4058(7) 0.098(5) Uani 1 1 d .
H11 H 0.3562 0.1119 0.4274 0.147 Uiso 1 1 calc R
C32 C -0.1452(14) 0.522(2) 0.4076(9) 0.054(5) Uani 1 1 d .
O7 O -0.0931(10) 0.4204(13) 0.4161(5) 0.067(4) Uani 1 1 d .
O8 O -0.1540(9) 0.6045(11) 0.4396(5) 0.055(4) Uani 1 1 d .
O9 O 0.2432(11) 0.7750(13) 0.5757(7) 0.115(6) Uani 1 1 d D
O10 O 0.449(4) 0.592(3) 0.6070(14) 0.59(3) Uani 1 1 d DU
N5 N 0.3046(12) 0.0006(16) 0.4744(7) 0.063(5) Uani 1 1 d .
C34 C 0.3665(12) -0.0916(15) 0.4746(8) 0.064(6) Uani 1 1 d U
H34 H 0.3595 -0.1626 0.4965 0.077 Uiso 1 1 calc R
H1W H 0.2756 0.8443 0.5702 0.096 Uiso 1 1 d RD
H2W H 0.2741 0.7067 0.5687 0.096 Uiso 1 1 d RD
H3W H 0.4367 0.6530 0.5849 0.096 Uiso 1 1 d RD
H4W H 0.4825 0.6068 0.6393 0.096 Uiso 1 1 d RD
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'
N N 0.0061 0.0033 '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
O5 C23 C22 121.0(16) . .
O5 C23 C19 119.0(16) . .
C22 C23 C19 120.0 . .
C23 C22 C21 120.0 . .
C22 C21 C20 120.0 . .
C18 C20 C21 120.0 . .
C19 C18 C20 120.0 . .
C19 C18 C34 119.7(13) . .
C20 C18 C34 120.3(13) . .
O11 C19 C18 124.3(14) . .
O11 C19 C23 115.7(14) . .
C18 C19 C23 120.0 . .
C5 C4 C3 120.0 . .
C6 C5 C4 120.0 . .
C5 C6 C7 120.0 . .
C8 C7 C6 120.0 . .
C7 C8 C3 120.0 . .
C8 C3 C4 120.0 . .
C8 C3 C2 123.4(14) . .
C4 C3 C2 116.6(14) . .
C27 C26 C30 120.0 . .
C26 C27 C28 120.0 . .
C31 C28 C27 120.0 . .
C29 C31 C28 120.0 . .
C30 C29 C31 120.0 . .
C30 C29 C32 123.2(14) . .
C31 C29 C32 116.8(14) . .
C29 C30 C26 120.0 . .
O8 Dy1 O4 76.3(4) 3_566 .
O8 Dy1 O3 76.5(4) 3_566 .
O4 Dy1 O3 133.0(4) . .
O8 Dy1 O7 143.0(4) 3_566 .
O4 Dy1 O7 73.1(4) . .
O3 Dy1 O7 140.5(4) . .
O8 Dy1 O4 82.2(4) 3_566 3_566
O4 Dy1 O4 78.2(4) . 3_566
O3 Dy1 O4 134.0(4) . 3_566
O7 Dy1 O4 71.6(4) . 3_566
O8 Dy1 O2 139.9(4) 3_566 .
O4 Dy1 O2 143.4(4) . .
O3 Dy1 O2 74.4(4) . .
O7 Dy1 O2 71.5(4) . .
O4 Dy1 O2 99.1(4) 3_566 .
O8 Dy1 O6 73.8(5) 3_566 3_566
O4 Dy1 O6 133.8(4) . 3_566
O3 Dy1 O6 71.6(4) . 3_566
O7 Dy1 O6 114.4(5) . 3_566
O4 Dy1 O6 63.5(4) 3_566 3_566
O2 Dy1 O6 71.3(5) . 3_566
O8 Dy1 O1 139.9(4) 3_566 .
O4 Dy1 O1 105.4(4) . .
O3 Dy1 O1 74.0(4) . .
O7 Dy1 O1 69.8(4) . .
O4 Dy1 O1 137.9(4) 3_566 .
O2 Dy1 O1 53.0(4) . .
O6 Dy1 O1 120.2(4) 3_566 .
O8 Dy1 N1 73.5(4) 3_566 .
O4 Dy1 N1 70.8(4) . .
O3 Dy1 N1 65.0(4) . .
O7 Dy1 N1 114.4(5) . .
O4 Dy1 N1 144.2(4) 3_566 .
O2 Dy1 N1 116.5(4) . .
O6 Dy1 N1 130.2(5) 3_566 .
O1 Dy1 N1 69.7(4) . .
O8 Dy1 Dy1 76.2(3) 3_566 3_566
O4 Dy1 Dy1 39.9(3) . 3_566
O3 Dy1 Dy1 152.6(3) . 3_566
O7 Dy1 Dy1 67.0(3) . 3_566
O4 Dy1 Dy1 38.3(3) 3_566 3_566
O2 Dy1 Dy1 127.7(3) . 3_566
O6 Dy1 Dy1 98.4(3) 3_566 3_566
O1 Dy1 Dy1 130.9(3) . 3_566
N1 Dy1 Dy1 108.9(3) . 3_566
C2 O1 Dy1 90.1(12) . .
C2 O2 Dy1 94.0(12) . .
O2 C2 O1 122(2) . .
O2 C2 C3 119.7(17) . .
O1 C2 C3 117.8(18) . .
C25 O3 Dy1 122.3(11) . .
C13 N1 N2 117.2(16) . .
C13 N1 Dy1 131.3(14) . .
N2 N1 Dy1 111.4(10) . .
N5 N3 C25 118.7(17) . .
C25 N2 N1 118.1(16) . .
O3 C25 N2 122.2(16) . .
O3 C25 N3 120.1(18) . .
N2 C25 N3 117.5(19) . .
C11 O4 Dy1 141.1(11) . .
C11 O4 Dy1 117.0(11) . 3_566
Dy1 O4 Dy1 101.8(4) . 3_566
O4 C11 C10 124.0(17) . .
O4 C11 C12 123.0(15) . .
C10 C11 C12 112.8(15) . .
N1 C13 C12 127(2) . .
C13 C12 C14 116.7(19) . .
C13 C12 C11 123.3(17) . .
C14 C12 C11 119.9(16) . .
C10 O6 C9 113.5(18) . .
C10 O6 Dy1 117.4(12) . 3_566
C9 O6 Dy1 129.2(14) . 3_566
C15 C16 C10 122.3(19) . .
O6 C10 C16 127.3(16) . .
O6 C10 C11 109.9(16) . .
C16 C10 C11 121.8(18) . .
C14 C15 C16 118(2) . .
C23 O5 C24 124(2) . .
C15 C14 C12 125(2) . .
O8 C32 O7 127.6(19) . .
O8 C32 C29 120.5(18) . .
O7 C32 C29 111.9(18) . .
C32 O7 Dy1 137.3(13) . .
C32 O8 Dy1 128.8(13) . 3_566
C34 N5 N3 116.7(16) . .
N5 C34 C18 121.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C23 O5 1.35(2) .
C23 C22 1.3900 .
C23 C19 1.3900 .
C22 C21 1.3900 .
C21 C20 1.3900 .
C20 C18 1.3900 .
C18 C19 1.3900 .
C18 C34 1.425(19) .
C19 O11 1.335(16) .
C4 C5 1.3900 .
C4 C3 1.3900 .
C5 C6 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C8 C3 1.3900 .
C3 C2 1.52(2) .
C26 C27 1.3900 .
C26 C30 1.3900 .
C27 C28 1.3900 .
C28 C31 1.3900 .
C31 C29 1.3900 .
C29 C30 1.3900 .
C29 C32 1.56(2) .
Dy1 O8 2.322(12) 3_566
Dy1 O4 2.341(12) .
Dy1 O3 2.349(12) .
Dy1 O7 2.401(14) .
Dy1 O4 2.421(11) 3_566
Dy1 O2 2.439(12) .
Dy1 O6 2.502(14) 3_566
Dy1 O1 2.503(12) .
Dy1 N1 2.563(15) .
Dy1 Dy1 3.6957(18) 3_566
O1 C2 1.276(19) .
O2 C2 1.24(2) .
O3 C25 1.25(2) .
N1 C13 1.27(2) .
N1 N2 1.389(18) .
N3 N5 1.355(18) .
N3 C25 1.382(19) .
N2 C25 1.32(2) .
O4 C11 1.208(17) .
O4 Dy1 2.421(11) 3_566
C11 C10 1.44(2) .
C11 C12 1.49(2) .
C13 C12 1.40(2) .
C12 C14 1.41(2) .
O6 C10 1.35(2) .
O6 C9 1.42(2) .
O6 Dy1 2.502(14) 3_566
C16 C15 1.38(3) .
C16 C10 1.41(3) .
C15 C14 1.33(3) .
O5 C24 1.43(3) .
C32 O8 1.19(2) .
C32 O7 1.27(2) .
O8 Dy1 2.322(12) 3_566
N5 C34 1.276(19) .
