#------------------------------------------------------------------------------
#$Date: 2019-12-03 07:27:48 +0200 (Tue, 03 Dec 2019) $
#$Revision: 244879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239619.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_7239619
loop_
_publ_author_name
'Jiang, Zhijie'
'Sun, Lin'
'Li, Min'
'Wu, Haipeng'
'Xia, Zhengqiang'
'Ke, Hongshan'
'Zhang, Yiquan'
'Xie, Gang'
'Chen, Sanping'
_publ_section_title
;
 Solvent-tuned magnetic exchange interactions in Dy2 systems ligated by a
 μ-phenolato heptadentate Schiff base
;
_journal_issue                   68
_journal_name_full               'RSC Advances'
_journal_page_first              39640
_journal_paper_doi               10.1039/C9RA08754K
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C54 H54 Dy2 N8 O6'
_chemical_formula_weight         1236.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-11 deposited with the CCDC.	2019-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.437(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.211(3)
_cell_length_b                   18.586(5)
_cell_length_c                   11.571(3)
_cell_measurement_reflns_used    1914
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.64
_cell_volume                     2395.8(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13129
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.156
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         4.014
_refine_diff_density_min         -3.190
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0792
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                3364
_reflns_number_total             5229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ra08754k2.cif
_cod_data_source_block           xb0008_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7239619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O3 O 0.2750(7) -0.0883(4) 0.0434(7) 0.0484(19) Uani 1 1 d .
C23 C 0.3564(10) -0.1380(6) 0.0519(10) 0.043(3) Uani 1 1 d .
C24 C 0.4726(11) -0.1239(7) 0.0131(10) 0.050(3) Uani 1 1 d .
H24 H 0.4909 -0.0779 -0.0114 0.060 Uiso 1 1 calc R
C25 C 0.5549(10) -0.1773(7) 0.0122(10) 0.051(3) Uani 1 1 d .
H25 H 0.6284 -0.1671 -0.0142 0.061 Uiso 1 1 calc R
C26 C 0.5328(11) -0.2477(7) 0.0499(11) 0.054(3) Uani 1 1 d .
H26 H 0.5875 -0.2847 0.0430 0.065 Uiso 1 1 calc R
C27 C 0.4293(10) -0.2596(7) 0.0965(11) 0.051(3) Uani 1 1 d .
H27 H 0.4172 -0.3040 0.1301 0.061 Uiso 1 1 calc R
C22 C 0.3406(10) -0.2077(7) 0.0958(9) 0.044(3) Uani 1 1 d .
C21 C 0.2339(10) -0.2247(7) 0.1528(10) 0.046(3) Uani 1 1 d .
H21 H 0.2396 -0.2638 0.2034 0.055 Uiso 1 1 calc R
N4 N 0.1345(8) -0.1914(5) 0.1400(7) 0.041(2) Uani 1 1 d .
C20 C 0.0414(10) -0.2129(6) 0.2141(10) 0.047(3) Uani 1 1 d .
H20A H 0.0715 -0.2502 0.2683 0.056 Uiso 1 1 calc R
H20B H -0.0292 -0.2309 0.1668 0.056 Uiso 1 1 calc R
Dy1 Dy -0.07542(4) 0.09316(3) 0.00012(4) 0.0344(2) Uani 1 1 d .
N3 N -0.0404(7) -0.0890(4) 0.1992(7) 0.0349(19) Uani 1 1 d .
O2 O 0.0890(6) 0.0229(4) 0.0766(6) 0.0383(17) Uani 1 1 d .
O1 O 0.0607(6) 0.1788(4) 0.0450(7) 0.0453(19) Uani 1 1 d .
C12 C -0.0381(10) -0.0196(6) 0.2647(9) 0.040(3) Uani 1 1 d .
H12 H -0.0632 -0.0298 0.3415 0.048 Uiso 1 1 calc R
C14 C 0.1425(9) 0.0344(5) 0.1840(9) 0.035(2) Uani 1 1 d .
N1 N -0.1519(8) 0.1736(5) 0.1466(7) 0.044(2) Uani 1 1 d .
N2 N -0.1330(7) 0.0241(5) 0.2001(7) 0.038(2) Uani 1 1 d .
C13 C 0.0812(10) 0.0147(6) 0.2827(9) 0.038(2) Uani 1 1 d .
C10 C -0.2299(11) -0.0283(7) 0.1620(11) 0.052(3) Uani 1 1 d .
H10A H -0.2661 -0.0170 0.0839 0.063 Uiso 1 1 calc R
H10B H -0.2919 -0.0270 0.2141 0.063 Uiso 1 1 calc R
C11 C -0.1709(10) -0.1013(7) 0.1648(13) 0.056(3) Uani 1 1 d .
H11A H -0.2039 -0.1323 0.2209 0.067 Uiso 1 1 calc R
H11B H -0.1838 -0.1239 0.0889 0.067 Uiso 1 1 calc R
C6 C -0.0351(9) 0.2812(7) 0.1207(9) 0.042(3) Uani 1 1 d .
C4 C 0.0620(15) 0.3976(8) 0.1133(15) 0.075(4) Uani 1 1 d .
H4 H 0.0630 0.4465 0.1305 0.090 Uiso 1 1 calc R
C16 C 0.3069(12) 0.0783(7) 0.3145(13) 0.057(3) Uani 1 1 d .
H16 H 0.3823 0.0997 0.3255 0.068 Uiso 1 1 calc R
C5 C -0.0294(12) 0.3532(7) 0.1432(12) 0.058(3) Uani 1 1 d .
H5 H -0.0902 0.3737 0.1807 0.070 Uiso 1 1 calc R
C7 C -0.1280(10) 0.2397(6) 0.1656(9) 0.043(3) Uani 1 1 d .
H7 H -0.1757 0.2639 0.2137 0.051 Uiso 1 1 calc R
C3 C 0.1526(12) 0.3660(8) 0.0561(12) 0.064(4) Uani 1 1 d .
H3 H 0.2148 0.3943 0.0345 0.077 Uiso 1 1 calc R
C15 C 0.2554(11) 0.0656(7) 0.2051(10) 0.048(3) Uani 1 1 d .
H15 H 0.2965 0.0781 0.1425 0.058 Uiso 1 1 calc R
C17 C 0.2500(13) 0.0600(8) 0.4109(11) 0.062(4) Uani 1 1 d .
H17 H 0.2860 0.0687 0.4860 0.075 Uiso 1 1 calc R
C18 C 0.1378(11) 0.0283(7) 0.3915(10) 0.049(3) Uani 1 1 d .
H18 H 0.0990 0.0157 0.4555 0.059 Uiso 1 1 calc R
C1 C 0.0569(9) 0.2485(6) 0.0648(9) 0.037(2) Uani 1 1 d .
C19 C 0.0112(11) -0.1454(6) 0.2790(10) 0.051(3) Uani 1 1 d .
H19A H -0.0456 -0.1574 0.3333 0.061 Uiso 1 1 calc R
H19B H 0.0836 -0.1273 0.3233 0.061 Uiso 1 1 calc R
C8 C -0.2392(10) 0.1393(6) 0.2172(10) 0.046(3) Uani 1 1 d .
H8A H -0.3078 0.1209 0.1674 0.055 Uiso 1 1 calc R
H8B H -0.2673 0.1736 0.2711 0.055 Uiso 1 1 calc R
C2 C 0.1505(11) 0.2931(7) 0.0316(13) 0.064(4) Uani 1 1 d .
H2 H 0.2109 0.2731 -0.0070 0.077 Uiso 1 1 calc R
C9 C -0.1719(11) 0.0788(6) 0.2820(10) 0.046(3) Uani 1 1 d .
H9A H -0.1021 0.0979 0.3290 0.055 Uiso 1 1 calc R
H9B H -0.2231 0.0561 0.3337 0.055 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'
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'
In In -0.7276 1.3100 '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
C23 O3 Dy1 131.8(7) . 3
O3 C23 C22 124.5(10) . .
O3 C23 C24 119.9(10) . .
C22 C23 C24 115.6(10) . .
C25 C24 C23 120.4(12) . .
C24 C25 C26 122.3(11) . .
C27 C26 C25 117.6(11) . .
C26 C27 C22 122.2(12) . .
C27 C22 C23 121.5(10) . .
C27 C22 C21 118.0(11) . .
C23 C22 C21 120.2(10) . .
N4 C21 C22 126.4(11) . .
C21 N4 C20 117.9(9) . .
C21 N4 Dy1 127.0(7) . 3
C20 N4 Dy1 115.1(7) . 3
N4 C20 C19 105.9(9) . .
O1 Dy1 O3 136.3(3) . 3
O1 Dy1 O2 139.9(2) . 3
O3 Dy1 O2 81.7(3) 3 3
O1 Dy1 O2 79.7(3) . .
O3 Dy1 O2 141.6(3) 3 .
O2 Dy1 O2 69.2(3) 3 .
O1 Dy1 N1 72.0(3) . .
O3 Dy1 N1 76.4(3) 3 .
O2 Dy1 N1 143.5(3) 3 .
O2 Dy1 N1 113.2(3) . .
O1 Dy1 N4 75.6(3) . 3
O3 Dy1 N4 72.3(3) 3 3
O2 Dy1 N4 115.5(3) 3 3
O2 Dy1 N4 142.7(3) . 3
N1 Dy1 N4 85.1(3) . 3
O1 Dy1 N3 80.9(3) . 3
O3 Dy1 N3 111.2(3) 3 3
O2 Dy1 N3 71.0(2) 3 3
O2 Dy1 N3 82.9(2) . 3
N1 Dy1 N3 144.5(3) . 3
N4 Dy1 N3 66.0(3) 3 3
O1 Dy1 N2 110.6(3) . .
O3 Dy1 N2 81.3(3) 3 .
O2 Dy1 N2 83.0(2) 3 .
O2 Dy1 N2 71.1(2) . .
N1 Dy1 N2 65.2(3) . .
N4 Dy1 N2 144.3(3) 3 .
N3 Dy1 N2 148.5(2) 3 .
O1 Dy1 Dy1 110.68(19) . 3
O3 Dy1 Dy1 113.00(19) 3 3
O2 Dy1 Dy1 34.74(17) 3 3
O2 Dy1 Dy1 34.45(17) . 3
N1 Dy1 Dy1 136.6(2) . 3
N4 Dy1 Dy1 138.2(2) 3 3
N3 Dy1 Dy1 74.19(17) 3 3
N2 Dy1 Dy1 74.27(18) . 3
C19 N3 C12 108.3(8) . .
C19 N3 C11 111.2(9) . .
C12 N3 C11 103.2(8) . .
C19 N3 Dy1 108.3(6) . 3
C12 N3 Dy1 117.6(6) . 3
C11 N3 Dy1 108.2(7) . 3
C14 O2 Dy1 120.4(6) . 3
C14 O2 Dy1 120.9(6) . .
Dy1 O2 Dy1 110.8(3) 3 .
C1 O1 Dy1 135.2(7) . .
C13 C12 N2 115.2(9) . .
C13 C12 N3 114.1(8) . .
N2 C12 N3 104.3(8) . .
O2 C14 C15 122.4(9) . .
O2 C14 C13 119.5(9) . .
C15 C14 C13 118.2(9) . .
C7 N1 C8 117.4(9) . .
C7 N1 Dy1 128.1(7) . .
C8 N1 Dy1 114.5(7) . .
C9 N2 C12 107.4(8) . .
C9 N2 C10 112.2(9) . .
C12 N2 C10 104.6(9) . .
C9 N2 Dy1 109.0(6) . .
C12 N2 Dy1 117.0(6) . .
C10 N2 Dy1 106.6(6) . .
C18 C13 C14 117.9(10) . .
C18 C13 C12 122.0(10) . .
C14 C13 C12 120.1(9) . .
N2 C10 C11 106.1(10) . .
N3 C11 C10 106.4(9) . .
C5 C6 C1 119.2(10) . .
C5 C6 C7 118.5(10) . .
C1 C6 C7 122.0(11) . .
C5 C4 C3 117.5(13) . .
C15 C16 C17 121.5(12) . .
C6 C5 C4 123.8(13) . .
N1 C7 C6 127.1(10) . .
C2 C3 C4 120.7(13) . .
C16 C15 C14 121.5(12) . .
C18 C17 C16 117.7(11) . .
C17 C18 C13 123.2(12) . .
O1 C1 C6 122.7(9) . .
O1 C1 C2 119.2(10) . .
C6 C1 C2 118.0(11) . .
N3 C19 C20 111.8(9) . .
N1 C8 C9 105.7(9) . .
C3 C2 C1 120.8(13) . .
N2 C9 C8 111.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C23 1.295(13) .
O3 Dy1 2.239(8) 3
C23 C22 1.411(16) .
C23 C24 1.448(16) .
C24 C25 1.356(16) .
C25 C26 1.411(17) .
C26 C27 1.351(16) .
C27 C22 1.384(15) .
C22 C21 1.464(15) .
C21 N4 1.269(13) .
N4 C20 1.478(13) .
N4 Dy1 2.483(9) 3
C20 C19 1.519(15) .
Dy1 O1 2.226(7) .
Dy1 O3 2.239(8) 3
Dy1 O2 2.332(7) 3
Dy1 O2 2.349(7) .
Dy1 N1 2.485(9) .
Dy1 N4 2.483(9) 3
Dy1 N3 2.771(8) 3
Dy1 N2 2.784(8) .
Dy1 Dy1 3.8538(13) 3
N3 C19 1.473(14) .
N3 C12 1.495(14) .
N3 C11 1.491(14) .
N3 Dy1 2.771(8) 3
O2 C14 1.335(12) .
O2 Dy1 2.332(7) 3
O1 C1 1.317(12) .
C12 C13 1.476(15) .
C12 N2 1.473(13) .
C14 C15 1.388(15) .
C14 C13 1.444(14) .
N1 C7 1.271(14) .
N1 C8 1.487(13) .
N2 C9 1.488(13) .
N2 C10 1.488(14) .
C13 C18 1.368(14) .
C10 C11 1.509(17) .
C6 C5 1.364(17) .
C6 C1 1.415(14) .
C6 C7 1.438(15) .
C4 C5 1.389(19) .
C4 C3 1.40(2) .
C16 C15 1.353(17) .
C16 C17 1.39(2) .
C3 C2 1.384(18) .
C17 C18 1.383(17) .
C1 C2 1.423(16) .
C8 C9 1.507(15) .
