#------------------------------------------------------------------------------
#$Date: 2019-06-13 03:01:19 +0300 (Thu, 13 Jun 2019) $
#$Revision: 215897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/36/7123640.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_7123640
loop_
_publ_author_name
'Han, Tian'
'Ding, Yousong'
'Li, Zi-Han'
'Yu, Ke-Xin'
'Zhai, Yuan-Qi'
'Chilton, Nicholas F.'
'Zheng, Yan-Zhen'
_publ_section_title
;
 Dichlorido-bridged dinuclear Dy(III) single-molecule magnet with an
 effective energy barrier larger than 600 K
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02436K
_journal_year                    2019
_chemical_formula_moiety         'C56 H104 Cl2 N4 O2 Y2'
_chemical_formula_sum            'C56 H104 Cl2 N4 O2 Y2'
_chemical_formula_weight         1114.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-03-28 deposited with the CCDC.    2019-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.736(2)
_cell_angle_beta                 105.790(2)
_cell_angle_gamma                102.087(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0839(17)
_cell_length_b                   11.5625(18)
_cell_length_c                   13.800(2)
_cell_measurement_reflns_used    5471
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.32
_cell_volume                     1523.8(4)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15316
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        24.927
_diffrn_reflns_theta_max         24.927
_diffrn_reflns_theta_min         1.675
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+0.2142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4216
_reflns_number_total             5227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02436k2.cif
_cod_data_source_block           Y2
_cod_database_code               7123640
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.765
_shelx_estimated_absorpt_t_min   0.582
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C7(H7), C13(H13), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Y1 Y 0.96452(3) 0.98894(2) 0.64159(2) 0.03299(10) Uani 1 1 d .
Cl1 Cl 0.87516(7) 1.06224(7) 0.47212(6) 0.04657(19) Uani 1 1 d .
N1 N 0.7734(2) 0.8634(2) 0.61478(19) 0.0417(6) Uani 1 1 d .
N2 N 1.0436(2) 1.1759(2) 0.77904(18) 0.0398(6) Uani 1 1 d .
O1 O 1.0754(2) 0.8753(2) 0.73593(18) 0.0547(6) Uani 1 1 d .
C1 C 0.7472(3) 0.7409(3) 0.5231(3) 0.0546(8) Uani 1 1 d .
H1 H 0.8271 0.7547 0.5024 0.065 Uiso 1 1 calc R
C2 C 0.6306(4) 0.7083(3) 0.4176(3) 0.0649(10) Uani 1 1 d .
H2A H 0.5475 0.6963 0.4325 0.078 Uiso 1 1 calc R
H2B H 0.6433 0.7815 0.3948 0.078 Uiso 1 1 calc R
C3 C 0.6179(5) 0.5858(4) 0.3237(3) 0.0901(14) Uani 1 1 d .
H3A H 0.5372 0.5644 0.2595 0.108 Uiso 1 1 calc R
H3B H 0.6953 0.6023 0.3015 0.108 Uiso 1 1 calc R
C4 C 0.6102(5) 0.4761(4) 0.3547(3) 0.1028(16) Uani 1 1 d .
H4A H 0.6063 0.4005 0.2928 0.123 Uiso 1 1 calc R
H4B H 0.5276 0.4536 0.3694 0.123 Uiso 1 1 calc R
C5 C 0.7268(5) 0.5046(3) 0.4548(4) 0.1044(17) Uani 1 1 d .
H5A H 0.8084 0.5169 0.4376 0.125 Uiso 1 1 calc R
H5B H 0.7151 0.4302 0.4761 0.125 Uiso 1 1 calc R
C6 C 0.7422(4) 0.6278(3) 0.5525(3) 0.0783(12) Uani 1 1 d .
H6A H 0.6667 0.6103 0.5768 0.094 Uiso 1 1 calc R
H6B H 0.8246 0.6486 0.6148 0.094 Uiso 1 1 calc R
C7 C 0.6634(3) 0.8708(3) 0.6544(3) 0.0519(8) Uani 1 1 d .
H7 H 0.5965 0.7823 0.6184 0.062 Uiso 1 1 calc R
C8 C 0.7087(4) 0.9078(4) 0.7766(3) 0.0692(10) Uani 1 1 d .
H8A H 0.7830 0.9905 0.8143 0.083 Uiso 1 1 calc R
H8B H 0.7421 0.8410 0.7938 0.083 Uiso 1 1 calc R
C9 C 0.5981(5) 0.9225(4) 0.8211(4) 0.0913(14) Uani 1 1 d .
H9A H 0.5303 0.8366 0.7926 0.110 Uiso 1 1 calc R
H9B H 0.6355 0.9546 0.9023 0.110 Uiso 1 1 calc R
C10 C 0.5343(5) 1.0114(5) 0.7905(5) 0.1087(17) Uani 1 1 d .
H10A H 0.5988 1.1001 0.8281 0.130 Uiso 1 1 calc R
H10B H 0.4589 1.0114 0.8159 0.130 Uiso 1 1 calc R
C11 C 0.4856(4) 0.9751(5) 0.6701(5) 0.118(2) Uani 1 1 d .
H11A H 0.4515 1.0422 0.6541 0.142 Uiso 1 1 calc R
H11B H 0.4110 0.8927 0.6335 0.142 Uiso 1 1 calc R
C12 C 0.5943(4) 0.9600(4) 0.6226(4) 0.0845(13) Uani 1 1 d .
H12A H 0.5543 0.9259 0.5414 0.101 Uiso 1 1 calc R
H12B H 0.6608 1.0461 0.6488 0.101 Uiso 1 1 calc R
C13 C 0.9512(3) 1.2481(3) 0.7623(2) 0.0457(7) Uani 1 1 d .
H13 H 0.8686 1.1830 0.7012 0.055 Uiso 1 1 calc R
C14 C 0.9072(3) 1.3040(3) 0.8594(3) 0.0595(9) Uani 1 1 d .
H14A H 0.8741 1.2346 0.8822 0.071 Uiso 1 1 calc R
H14B H 0.9845 1.3714 0.9227 0.071 Uiso 1 1 calc R
C15 C 0.7984(4) 1.3623(4) 0.8289(4) 0.0867(13) Uani 1 1 d .
H15A H 0.7173 1.2926 0.7721 0.104 Uiso 1 1 calc R
H15B H 0.7773 1.4021 0.8945 0.104 Uiso 1 1 calc R
C16 C 0.8385(5) 1.4628(4) 0.7860(4) 0.0996(15) Uani 1 1 d .
H16A H 0.9124 1.5380 0.8457 0.120 Uiso 1 1 calc R
H16B H 0.7628 1.4928 0.7617 0.120 Uiso 1 1 calc R
C17 C 0.8817(4) 1.4080(4) 0.6900(3) 0.0832(12) Uani 1 1 d .
H17A H 0.8049 1.3392 0.6273 0.100 Uiso 1 1 calc R
H17B H 0.9128 1.4771 0.6662 0.100 Uiso 1 1 calc R
C18 C 0.9924(3) 1.3529(3) 0.7217(3) 0.0580(9) Uani 1 1 d .
H18A H 1.0717 1.4233 0.7803 0.070 Uiso 1 1 calc R
H18B H 1.0165 1.3161 0.6571 0.070 Uiso 1 1 calc R
C19 C 1.1759(3) 1.2541(3) 0.8636(2) 0.0437(7) Uani 1 1 d .
H19 H 1.1884 1.3464 0.8755 0.052 Uiso 1 1 calc R
C20 C 1.2826(3) 1.2164(3) 0.8236(3) 0.0541(8) Uani 1 1 d .
H20A H 1.2718 1.2251 0.7529 0.065 Uiso 1 1 calc R
H20B H 1.2714 1.1247 0.8103 0.065 Uiso 1 1 calc R
C21 C 1.4226(3) 1.3004(3) 0.9067(3) 0.0660(10) Uani 1 1 d .
H21A H 1.4886 1.2699 0.8791 0.079 Uiso 1 1 calc R
H21B H 1.4373 1.3909 0.9144 0.079 Uiso 1 1 calc R
C22 C 1.4423(4) 1.2955(4) 1.0171(3) 0.0717(11) Uani 1 1 d .
H22A H 1.5302 1.3570 1.0704 0.086 Uiso 1 1 calc R
H22B H 1.4408 1.2077 1.0116 0.086 Uiso 1 1 calc R
C23 C 1.3357(3) 1.3292(4) 1.0586(3) 0.0682(10) Uani 1 1 d .
H23A H 1.3456 1.4212 1.0745 0.082 Uiso 1 1 calc R
H23B H 1.3470 1.3171 1.1280 0.082 Uiso 1 1 calc R
C24 C 1.1965(3) 1.2451(3) 0.9744(2) 0.0591(9) Uani 1 1 d .
H24A H 1.1830 1.1540 0.9646 0.071 Uiso 1 1 calc R
H24B H 1.1297 1.2731 1.0026 0.071 Uiso 1 1 calc R
C25 C 1.0443(4) 0.8600(4) 0.8275(3) 0.0770(11) Uani 1 1 d .
H25A H 0.9540 0.7982 0.8011 0.092 Uiso 1 1 calc R
H25B H 1.0488 0.9439 0.8803 0.092 Uiso 1 1 calc R
C26 C 1.1426(6) 0.8114(6) 0.8794(5) 0.136(2) Uani 1 1 d .
H26A H 1.2082 0.8809 0.9492 0.164 Uiso 1 1 calc R
H26B H 1.0992 0.7399 0.8959 0.164 Uiso 1 1 calc R
C27 C 1.1570(5) 0.7979(5) 0.7107(4) 0.0992(15) Uani 1 1 d .
H27A H 1.2321 0.8462 0.6981 0.119 Uiso 1 1 calc R
H27B H 1.1048 0.7178 0.6437 0.119 Uiso 1 1 calc R
C28 C 1.2060(6) 0.7669(7) 0.8061(6) 0.157(3) Uani 1 1 d .
H28A H 1.1864 0.6723 0.7822 0.188 Uiso 1 1 calc R
H28B H 1.3032 0.8091 0.8431 0.188 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
Cl1 Y1 Cl1 77.08(3) 2_776 .
N1 Y1 Cl1 127.64(6) . 2_776
N1 Y1 Cl1 96.10(6) . .
N1 Y1 N2 117.28(9) . .
N1 Y1 O1 90.68(8) . .
N2 Y1 Cl1 115.03(6) . 2_776
N2 Y1 Cl1 99.70(6) . .
N2 Y1 O1 97.20(8) . .
O1 Y1 Cl1 156.37(6) . .
O1 Y1 Cl1 80.85(5) . 2_776
Y1 Cl1 Y1 102.91(3) 2_776 .
C1 N1 Y1 106.56(18) . .
C1 N1 C7 114.8(2) . .
C7 N1 Y1 138.39(19) . .
C13 N2 Y1 108.58(17) . .
C13 N2 C19 114.9(2) . .
C19 N2 Y1 134.26(18) . .
C25 O1 Y1 119.27(19) . .
C27 O1 Y1 132.5(2) . .
C27 O1 C25 107.5(3) . .
N1 C1 C2 115.5(3) . .
N1 C1 C6 115.1(3) . .
C6 C1 C2 111.3(3) . .
C3 C2 C1 112.0(3) . .
C4 C3 C2 112.3(3) . .
C3 C4 C5 111.8(3) . .
C4 C5 C6 111.2(4) . .
C1 C6 C5 112.5(3) . .
N1 C7 C8 111.5(3) . .
N1 C7 C12 112.7(3) . .
C8 C7 C12 110.9(3) . .
C7 C8 C9 112.7(3) . .
C10 C9 C8 112.7(4) . .
C9 C10 C11 112.0(4) . .
C10 C11 C12 112.3(4) . .
C7 C12 C11 112.9(3) . .
N2 C13 C14 115.8(2) . .
N2 C13 C18 115.5(3) . .
C18 C13 C14 109.2(2) . .
C15 C14 C13 111.7(3) . .
C16 C15 C14 112.3(3) . .
C15 C16 C17 110.8(3) . .
C18 C17 C16 111.3(3) . .
C17 C18 C13 111.7(3) . .
N2 C19 C20 110.3(2) . .
N2 C19 C24 114.4(2) . .
C20 C19 C24 108.8(3) . .
C19 C20 C21 112.1(3) . .
C22 C21 C20 111.4(3) . .
C21 C22 C23 111.6(3) . .
C22 C23 C24 111.6(3) . .
C19 C24 C23 111.6(3) . .
O1 C25 C26 106.3(4) . .
C28 C26 C25 107.9(4) . .
O1 C27 C28 106.2(4) . .
C26 C28 C27 108.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 Cl1 2.7076(8) 2_776
Y1 Cl1 2.7448(8) .
Y1 N1 2.161(2) .
Y1 N2 2.169(2) .
Y1 O1 2.415(2) .
Cl1 Y1 2.7075(8) 2_776
N1 C1 1.472(4) .
N1 C7 1.473(4) .
N2 C13 1.467(4) .
N2 C19 1.471(3) .
O1 C25 1.450(4) .
O1 C27 1.433(4) .
C1 C2 1.534(4) .
C1 C6 1.483(4) .
C2 C3 1.530(5) .
C3 C4 1.457(5) .
C4 C5 1.499(6) .
C5 C6 1.554(5) .
C7 C8 1.505(5) .
C7 C12 1.511(5) .
C8 C9 1.528(5) .
C9 C10 1.469(6) .
C10 C11 1.482(7) .
C11 C12 1.536(5) .
C13 C14 1.545(4) .
C13 C18 1.528(4) .
C14 C15 1.527(5) .
C15 C16 1.505(6) .
C16 C17 1.523(6) .
C17 C18 1.522(5) .
C19 C20 1.520(4) .
C19 C24 1.524(4) .
C20 C21 1.533(4) .
C21 C22 1.500(5) .
C22 C23 1.514(5) .
C23 C24 1.532(4) .
C25 C26 1.451(6) .
C26 C28 1.409(7) .
C27 C28 1.468(6) .
