#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056223.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_7056223
loop_
_publ_author_name
'Wang, Hui-Sheng'
'Yang, Feng-Jun'
'Long, Qiao-Qiao'
'Huang, Zhi-Yong'
'Chen, Wei'
'Pan, Zhiquan'
_publ_section_title
;
 Syntheses, Crystal Structures, and Magnetic Properties of a Family of
 Heterometallic Octanuclear [Cu6Ln2] (Ln = Dy(III), Tb(III), Ho(III),
 Er(III), and Gd(III)) Complexes
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5884
_journal_page_last               5892
_journal_paper_doi               10.1039/C7NJ00459A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C45 H50 Cl6 Cu6 Dy2 N8 O13'
_chemical_formula_weight         1829.93
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-04 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.6308(12)
_cell_length_b                   15.6308(12)
_cell_length_c                   44.638(7)
_cell_measurement_reflns_used    1501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2571
_cell_measurement_theta_min      3.7814
_cell_volume                     9444.9(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            7435
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.521
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       needle
_exptl_crystal_F_000             5327
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1829
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0732
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1029P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1058
_reflns_number_total             1829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00459a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        9445(2)
_cod_database_code               7056223
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.6053(11) 0.2243(11) 0.1989(3) 0.056(4) Uani 1 1 d . . .
H1A H 0.6433 0.1922 0.1948 0.067 Uiso 1 1 calc R U .
H1B H 0.5923 0.2193 0.2203 0.067 Uiso 1 1 calc R U .
C2 C 0.5127(11) 0.1731(11) 0.1832(3) 0.055(4) Uani 1 1 d . . .
H2A H 0.4853 0.1023 0.1851 0.066 Uiso 1 1 calc R U .
H2B H 0.4661 0.1901 0.1917 0.066 Uiso 1 1 calc R U .
C3 C 0.2664(15) 0.094(2) 0.0789(4) 0.127(10) Uani 1 1 d . . .
H3 H 0.2334 0.0412 0.0918 0.153 Uiso 1 1 calc R U .
C4 C 0.2225(15) 0.092(2) 0.0528(4) 0.156(15) Uani 1 1 d . . .
H4 H 0.1659 0.0363 0.0459 0.187 Uiso 1 1 calc R U .
C5 C 0.2722(15) 0.186(2) 0.0360(5) 0.149(9) Uani 1 1 d . U .
H5 H 0.2407 0.1936 0.0195 0.179 Uiso 1 1 calc R U .
C6 C 0.3616(14) 0.2595(18) 0.0439(3) 0.104(6) Uani 1 1 d . U .
H6 H 0.3950 0.3138 0.0314 0.125 Uiso 1 1 calc R U .
C7 C 0.4060(12) 0.2555(15) 0.0715(3) 0.071(5) Uani 1 1 d . . .
C8 C 0.5009(11) 0.3333 0.0833 0.041(5) Uani 1 2 d S T P
Cl1 Cl 0.3154(3) 0.0292(3) 0.14236(10) 0.0850(15) Uani 1 1 d . . .
Cu1 Cu 0.43026(13) 0.17111(14) 0.12352(4) 0.0534(6) Uani 1 1 d . . .
Dy1 Dy 0.6667 0.3333 0.13455(2) 0.0359(4) Uani 1 3 d S T P
N1 N 0.6667 0.3333 0.1904(4) 0.042(4) Uani 1 3 d S T P
N2 N 0.3550(9) 0.1688(11) 0.0875(2) 0.064(4) Uani 1 1 d . . .
O1 O 0.5294(7) 0.2010(6) 0.15233(16) 0.047(2) Uani 1 1 d . . .
O2 O 0.5296(6) 0.2963(7) 0.10647(18) 0.049(2) Uani 1 1 d . . .
O3 O 0.0000 0.0000 0.0000 0.31(5) Uani 1 6 d S T P
H3A H 0.0449 0.0140 0.0130 0.371 Uiso 0.1667 1 d R U P
H3B H 0.0223 0.0459 -0.0130 0.371 Uiso 0.1667 1 d R U P
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'
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
C2 C1 N1 113.3(11) . .
C2 C1 H1A 108.9 . .
N1 C1 H1A 108.9 . .
C2 C1 H1B 108.9 . .
N1 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
O1 C2 C1 108.8(11) . .
O1 C2 H2A 109.9 . .
C1 C2 H2A 109.9 . .
O1 C2 H2B 109.9 . .
C1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
N2 C3 C4 124(2) . .
N2 C3 H3 117.8 . .
C4 C3 H3 117.8 . .
C3 C4 C5 114(2) . .
C3 C4 H4 123.1 . .
C5 C4 H4 123.1 . .
C6 C5 C4 121.8(19) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C7 121(2) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
N2 C7 C6 115.7(16) . .
N2 C7 C8 118.5(10) . .
C6 C7 C8 125.8(16) . .
O2 C8 O2 114.5(15) 18_554 .
O2 C8 C7 108.3(7) 18_554 .
O2 C8 C7 109.3(7) . .
O2 C8 C7 109.3(7) 18_554 18_554
O2 C8 C7 108.3(7) . 18_554
C7 C8 C7 106.7(19) . 18_554
O1 Cu1 O2 82.8(4) . .
O1 Cu1 N2 164.9(5) . .
O2 Cu1 N2 82.5(5) . .
O1 Cu1 Cl1 98.3(3) . .
O2 Cu1 Cl1 178.9(3) . .
N2 Cu1 Cl1 96.5(4) . .
O1 Cu1 Dy1 40.9(2) . .
O2 Cu1 Dy1 42.6(2) . .
N2 Cu1 Dy1 124.0(4) . .
Cl1 Cu1 Dy1 138.53(14) . .
O1 Dy1 O1 108.3(2) . 2_655
O1 Dy1 O1 108.3(2) . 3_665
O1 Dy1 O1 108.3(2) 2_655 3_665
O1 Dy1 O2 90.9(3) . 2_655
O1 Dy1 O2 67.7(3) 2_655 2_655
O1 Dy1 O2 160.4(3) 3_665 2_655
O1 Dy1 O2 160.4(3) . 3_665
O1 Dy1 O2 90.9(3) 2_655 3_665
O1 Dy1 O2 67.7(3) 3_665 3_665
O2 Dy1 O2 93.0(3) 2_655 3_665
O1 Dy1 O2 67.7(3) . .
O1 Dy1 O2 160.4(3) 2_655 .
O1 Dy1 O2 90.9(3) 3_665 .
O2 Dy1 O2 93.0(3) 2_655 .
O2 Dy1 O2 93.0(3) 3_665 .
O1 Dy1 N1 69.37(19) . .
O1 Dy1 N1 69.36(19) 2_655 .
O1 Dy1 N1 69.36(19) 3_665 .
O2 Dy1 N1 123.1(2) 2_655 .
O2 Dy1 N1 123.1(2) 3_665 .
O2 Dy1 N1 123.1(2) . .
O1 Dy1 Cu1 106.0(2) . 2_655
O1 Dy1 Cu1 33.2(2) 2_655 2_655
O1 Dy1 Cu1 136.0(2) 3_665 2_655
O2 Dy1 Cu1 35.0(2) 2_655 2_655
O2 Dy1 Cu1 87.8(2) 3_665 2_655
O2 Dy1 Cu1 127.8(2) . 2_655
N1 Dy1 Cu1 98.55(3) . 2_655
O1 Dy1 Cu1 33.2(2) . .
O1 Dy1 Cu1 136.0(2) 2_655 .
O1 Dy1 Cu1 106.0(2) 3_665 .
O2 Dy1 Cu1 87.8(3) 2_655 .
O2 Dy1 Cu1 127.8(2) 3_665 .
O2 Dy1 Cu1 35.0(2) . .
N1 Dy1 Cu1 98.55(3) . .
Cu1 Dy1 Cu1 117.830(16) 2_655 .
O1 Dy1 Cu1 136.0(2) . 3_665
O1 Dy1 Cu1 106.0(2) 2_655 3_665
O1 Dy1 Cu1 33.2(2) 3_665 3_665
O2 Dy1 Cu1 127.8(2) 2_655 3_665
O2 Dy1 Cu1 35.0(2) 3_665 3_665
O2 Dy1 Cu1 87.8(2) . 3_665
N1 Dy1 Cu1 98.55(3) . 3_665
Cu1 Dy1 Cu1 117.830(16) 2_655 3_665
Cu1 Dy1 Cu1 117.829(16) . 3_665
C1 N1 C1 114.0(6) . 2_655
C1 N1 C1 114.0(6) . 3_665
C1 N1 C1 114.0(6) 2_655 3_665
C1 N1 Dy1 104.4(8) . .
C1 N1 Dy1 104.4(8) 2_655 .
C1 N1 Dy1 104.4(8) 3_665 .
C3 N2 C7 122.8(15) . .
C3 N2 Cu1 126.4(14) . .
C7 N2 Cu1 110.8(9) . .
C2 O1 Cu1 125.5(8) . .
C2 O1 Dy1 124.4(8) . .
Cu1 O1 Dy1 105.9(3) . .
C8 O2 Cu1 117.2(7) . .
C8 O2 Dy1 140.4(7) . .
Cu1 O2 Dy1 102.4(4) . .
H3A O3 H3B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.438(19) .
C1 N1 1.528(15) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O1 1.428(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.34(2) .
C3 C4 1.34(2) .
C3 H3 0.9300 .
C4 C5 1.47(4) .
C4 H4 0.9300 .
C5 C6 1.34(3) .
C5 H5 0.9300 .
C6 C7 1.431(18) .
C6 H6 0.9300 .
C7 N2 1.38(2) .
C7 C8 1.467(19) .
C8 O2 1.365(13) 18_554
C8 O2 1.365(13) .
C8 C7 1.467(19) 18_554
Cl1 Cu1 2.206(4) .
Cu1 O1 1.884(9) .
Cu1 O2 1.945(9) .
Cu1 N2 1.982(11) .
Cu1 Dy1 3.3101(18) .
Dy1 O1 2.253(9) .
Dy1 O1 2.253(9) 2_655
Dy1 O1 2.253(9) 3_665
Dy1 O2 2.293(8) 2_655
Dy1 O2 2.293(8) 3_665
Dy1 O2 2.293(8) .
Dy1 N1 2.493(17) .
Dy1 Cu1 3.3101(18) 2_655
Dy1 Cu1 3.3101(18) 3_665
N1 C1 1.528(15) 2_655
N1 C1 1.528(15) 3_665
O3 H3A 0.8500 .
O3 H3B 0.8499 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 O1 44.0(16) . .
N2 C3 C4 C5 -9(4) . .
C3 C4 C5 C6 11(4) . .
C4 C5 C6 C7 -9(4) . .
C5 C6 C7 N2 5(3) . .
C5 C6 C7 C8 -177(2) . .
N2 C7 C8 O2 136.1(13) . 18_554
C6 C7 C8 O2 -42(2) . 18_554
N2 C7 C8 O2 10.7(19) . .
C6 C7 C8 O2 -167.0(17) . .
N2 C7 C8 C7 -106.3(14) . 18_554
C6 C7 C8 C7 76.0(18) . 18_554
C2 C1 N1 C1 -162.1(12) . 2_655
C2 C1 N1 C1 64.7(19) . 3_665
C2 C1 N1 Dy1 -48.7(11) . .
C4 C3 N2 C7 7(4) . .
C4 C3 N2 Cu1 -173(2) . .
C6 C7 N2 C3 -4(2) . .
C8 C7 N2 C3 178.3(17) . .
C6 C7 N2 Cu1 175.9(13) . .
C8 C7 N2 Cu1 -2.0(18) . .
C1 C2 O1 Cu1 -169.5(9) . .
C1 C2 O1 Dy1 -15.8(15) . .
O2 Cu1 O1 C2 148.6(10) . .
N2 Cu1 O1 C2 160.4(17) . .
Cl1 Cu1 O1 C2 -31.0(10) . .
Dy1 Cu1 O1 C2 157.6(12) . .
O2 Cu1 O1 Dy1 -9.0(4) . .
N2 Cu1 O1 Dy1 3(2) . .
Cl1 Cu1 O1 Dy1 171.3(3) . .
O2 C8 O2 Cu1 -136.4(8) 18_554 .
C7 C8 O2 Cu1 -14.7(14) . .
C7 C8 O2 Cu1 101.3(11) 18_554 .
O2 C8 O2 Dy1 43.1(9) 18_554 .
C7 C8 O2 Dy1 164.8(10) . .
C7 C8 O2 Dy1 -79.2(18) 18_554 .
