#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056222.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_7056222
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 H62 Cl6 Cu6 Er2 N8 O19'
_chemical_formula_weight         1947.48
_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                   15.7612(5)
_cell_length_b                   15.7612(5)
_cell_length_c                   44.844(2)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1669
_cell_measurement_theta_min      3.7574
_cell_volume                     9647.5(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.992
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            11237
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.359
_diffrn_reflns_theta_min         3.120
_exptl_absorpt_coefficient_mu    4.843
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_description       block
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1958
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0352
_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)+(0.0486P)²+40.7458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1378
_reflns_number_total             1958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00459a2.cif
_cod_data_source_block           2
_cod_original_cell_volume        9647.5(8)
_cod_database_code               7056222
#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-y, -y, -z+1/2'
'-x, -x+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-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+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-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-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+y+2/3, y+1/3, z-1/6'
'x+2/3, x-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+y+1/3, y+2/3, z+1/6'
'x+1/3, x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6100(6) 0.2295(5) 0.19937(15) 0.052(2) Uani 1 1 d . . . . .
H1A H 0.5959 0.2265 0.2205 0.10(3) Uiso 1 1 calc R . . . .
H1B H 0.6497 0.1991 0.1963 0.08(3) Uiso 1 1 calc R . . . .
C2 C 0.5158(5) 0.1725(6) 0.18280(14) 0.0439(18) Uani 1 1 d . . . . .
H2A H 0.4929 0.1030 0.1843 0.07(3) Uiso 1 1 calc R . . . .
H2B H 0.4664 0.1847 0.1913 0.14(5) Uiso 1 1 calc R . . . .
C3 C 0.2701(6) 0.0976(9) 0.07860(19) 0.094(4) Uani 1 1 d . . . . .
H3 H 0.2374 0.0417 0.0903 0.06(2) Uiso 1 1 calc R . . . .
C4 C 0.2282(8) 0.1032(10) 0.0529(2) 0.129(6) Uani 1 1 d . . . . .
H4 H 0.1673 0.0521 0.0471 0.09(3) Uiso 1 1 calc R . . . .
C5 C 0.2776(7) 0.1864(12) 0.0354(2) 0.130(6) Uani 1 1 d . . . . .
H5 H 0.2500 0.1912 0.0176 0.12(4) Uiso 1 1 calc R . . . .
C6 C 0.3662(6) 0.2607(9) 0.04426(17) 0.085(4) Uani 1 1 d . . . . .
H6 H 0.3997 0.3167 0.0326 0.039(19) Uiso 1 1 calc R . . . .
C7 C 0.4061(5) 0.2521(7) 0.07090(15) 0.052(2) Uani 1 1 d . . . . .
C8 C 0.5035(6) 0.3333 0.0833 0.035(2) Uani 1 2 d S T P . .
Cl1 Cl 0.31740(14) 0.03148(16) 0.14236(5) 0.0656(6) Uani 1 1 d . . . . .
Cu1 Cu 0.43258(6) 0.17163(6) 0.12343(2) 0.0385(2) Uani 1 1 d . . . . .
Er1 Er 0.6667 0.3333 0.13477(2) 0.02272(16) Uani 1 3 d S T P . .
N1 N 0.6667 0.3333 0.19015(19) 0.033(2) Uani 1 3 d S T P . .
N2 N 0.3575(4) 0.1702(5) 0.08766(11) 0.0546(18) Uani 1 1 d . . . . .
O1 O 0.5314(3) 0.2018(3) 0.15215(9) 0.0337(10) Uani 1 1 d . . . . .
O2 O 0.5322(3) 0.2940(3) 0.10630(9) 0.0346(11) Uani 1 1 d . . . . .
O3 O 0.0000 0.0000 0.0000 0.29(2) Uani 1 6 d S T P . .
H3A H 0.0449 0.0140 0.0130 0.347 Uiso 0.1667 1 d R U P . .
H3B H 0.0223 0.0459 -0.0130 0.347 Uiso 0.1667 1 d R U P . .
O4A O 0.173(3) 0.797(2) 0.0963(10) 0.25(2) Uani 0.48(3) 1 d D U P A 1
H4AB H 0.145(16) 0.830(15) 0.101(7) 0.296 Uiso 0.48(3) 1 d D U P A 1
H4AA H 0.15(2) 0.77(2) 0.080(4) 0.296 Uiso 0.48(3) 1 d D U P A 1
O4B O 0.239(6) 0.775(5) 0.123(2) 0.52(4) Uani 0.52(3) 1 d D U P A 2
H4BA H 0.25(3) 0.729(17) 0.118(9) 0.627 Uiso 0.52(3) 1 d D U P A 2
H4BB H 0.25(4) 0.78(3) 0.141(3) 0.627 Uiso 0.52(3) 1 d D U P A 2
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'
Er Er -0.2586 4.9576 '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
N1 C1 C2 113.3(6) . .
N1 C1 H1A 108.9 . .
C2 C1 H1A 108.9 . .
N1 C1 H1B 108.9 . .
C2 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
O1 C2 C1 109.0(6) . .
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 122.0(10) . .
N2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C3 C4 C5 118.9(10) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 119.9(9) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 119.2(10) . .
C5 C6 H6 120.4 . .
C7 C6 H6 120.4 . .
N2 C7 C6 120.3(8) . .
N2 C7 C8 116.7(5) . .
C6 C7 C8 123.1(7) . .
O2 C8 O2 113.5(7) 17_554 .
O2 C8 C7 108.1(3) 17_554 17_554
O2 C8 C7 109.3(3) . 17_554
O2 C8 C7 109.3(3) 17_554 .
O2 C8 C7 108.1(3) . .
C7 C8 C7 108.3(8) 17_554 .
O1 Cu1 O2 82.17(17) . .
O1 Cu1 N2 164.7(2) . .
O2 Cu1 N2 82.7(2) . .
O1 Cu1 Cl1 98.71(13) . .
O2 Cu1 Cl1 179.11(14) . .
N2 Cu1 Cl1 96.42(19) . .
O1 Cu1 Er1 40.58(12) . .
O2 Cu1 Er1 42.05(12) . .
N2 Cu1 Er1 124.13(17) . .
Cl1 Cu1 Er1 138.81(6) . .
O1 Er1 O1 108.60(10) . 3_665
O1 Er1 O1 108.60(10) . 2_655
O1 Er1 O1 108.60(10) 3_665 2_655
O1 Er1 O2 91.84(16) . 2_655
O1 Er1 O2 159.01(16) 3_665 2_655
O1 Er1 O2 67.56(14) 2_655 2_655
O1 Er1 O2 159.01(16) . 3_665
O1 Er1 O2 67.56(14) 3_665 3_665
O1 Er1 O2 91.84(16) 2_655 3_665
O2 Er1 O2 91.66(14) 2_655 3_665
O1 Er1 O2 67.56(14) . .
O1 Er1 O2 91.85(16) 3_665 .
O1 Er1 O2 159.01(16) 2_655 .
O2 Er1 O2 91.66(14) 2_655 .
O2 Er1 O2 91.66(14) 3_665 .
O1 Er1 N1 69.67(10) . .
O1 Er1 N1 69.67(10) 3_665 .
O1 Er1 N1 69.67(10) 2_655 .
O2 Er1 N1 124.08(10) 2_655 .
O2 Er1 N1 124.08(10) 3_665 .
O2 Er1 N1 124.09(10) . .
O1 Er1 Cu1 105.96(11) . 2_655
O1 Er1 Cu1 136.20(11) 3_665 2_655
O1 Er1 Cu1 33.23(10) 2_655 2_655
O2 Er1 Cu1 34.69(10) 2_655 2_655
O2 Er1 Cu1 88.41(11) 3_665 2_655
O2 Er1 Cu1 126.27(12) . 2_655
N1 Er1 Cu1 98.842(15) . 2_655
O1 Er1 Cu1 33.23(10) . .
O1 Er1 Cu1 105.96(11) 3_665 .
O1 Er1 Cu1 136.20(11) 2_655 .
O2 Er1 Cu1 88.41(11) 2_655 .
O2 Er1 Cu1 126.27(12) 3_665 .
O2 Er1 Cu1 34.69(10) . .
N1 Er1 Cu1 98.841(15) . .
Cu1 Er1 Cu1 117.681(8) 2_655 .
O1 Er1 Cu1 136.20(11) . 3_665
O1 Er1 Cu1 33.23(10) 3_665 3_665
O1 Er1 Cu1 105.96(11) 2_655 3_665
O2 Er1 Cu1 126.27(12) 2_655 3_665
O2 Er1 Cu1 34.69(10) 3_665 3_665
O2 Er1 Cu1 88.41(11) . 3_665
N1 Er1 Cu1 98.842(15) . 3_665
Cu1 Er1 Cu1 117.681(8) 2_655 3_665
Cu1 Er1 Cu1 117.683(8) . 3_665
C1 N1 C1 112.5(4) 3_665 2_655
C1 N1 C1 112.5(4) 3_665 .
C1 N1 C1 112.5(4) 2_655 .
C1 N1 Er1 106.2(4) 3_665 .
C1 N1 Er1 106.2(4) 2_655 .
C1 N1 Er1 106.2(4) . .
C3 N2 C7 119.8(7) . .
C3 N2 Cu1 127.3(6) . .
C7 N2 Cu1 112.8(5) . .
C2 O1 Cu1 125.9(4) . .
C2 O1 Er1 124.2(4) . .
Cu1 O1 Er1 106.19(17) . .
C8 O2 Cu1 117.1(3) . .
C8 O2 Er1 139.5(3) . .
Cu1 O2 Er1 103.26(17) . .
H3A O3 H3B 108.0 . .
O4A O4A H4AA 53(10) 16_454 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.478(7) .
C1 C2 1.493(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O1 1.431(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.339(10) .
C3 C4 1.352(13) .
C3 H3 0.9300 .
C4 C5 1.386(17) .
C4 H4 0.9300 .
C5 C6 1.359(14) .
C5 H5 0.9300 .
C6 C7 1.388(10) .
C6 H6 0.9300 .
C7 N2 1.352(10) .
C7 C8 1.531(9) .
C8 O2 1.389(6) 17_554
C8 O2 1.389(6) .
C8 C7 1.531(9) 17_554
Cl1 Cu1 2.210(2) .
Cu1 O1 1.889(4) .
Cu1 O2 1.936(4) .
Cu1 N2 1.987(6) .
Cu1 Er1 3.3112(8) .
Er1 O1 2.243(4) .
Er1 O1 2.243(4) 3_665
Er1 O1 2.243(4) 2_655
Er1 O2 2.278(4) 2_655
Er1 O2 2.278(4) 3_665
Er1 O2 2.278(4) .
Er1 N1 2.483(8) .
Er1 Cu1 3.3112(8) 2_655
Er1 Cu1 3.3112(8) 3_665
N1 C1 1.478(7) 3_665
N1 C1 1.478(7) 2_655
O3 H3A 0.8556 .
O3 H3B 0.8556 .
O4A O4A 1.64(10) 16_454
O4A H4AA 0.851(10) .
O4B H4BA 0.850(11) .
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 40.0(9) . .
N2 C3 C4 C5 0(2) . .
C3 C4 C5 C6 0(2) . .
C4 C5 C6 C7 0(2) . .
C5 C6 C7 N2 0.5(16) . .
C5 C6 C7 C8 -177.7(10) . .
N2 C7 C8 O2 138.5(6) . 17_554
C6 C7 C8 O2 -43.2(10) . 17_554
N2 C7 C8 O2 14.5(9) . .
C6 C7 C8 O2 -167.2(8) . .
N2 C7 C8 C7 -103.8(7) . 17_554
C6 C7 C8 C7 74.4(8) . 17_554
C2 C1 N1 C1 69.5(11) . 3_665
C2 C1 N1 C1 -162.2(7) . 2_655
C2 C1 N1 Er1 -46.4(7) . .
C4 C3 N2 C7 0.1(16) . .
C4 C3 N2 Cu1 -176.6(9) . .
C6 C7 N2 C3 -0.6(13) . .
C8 C7 N2 C3 177.8(8) . .
C6 C7 N2 Cu1 176.6(7) . .
C8 C7 N2 Cu1 -5.1(9) . .
C1 C2 O1 Cu1 -167.1(5) . .
C1 C2 O1 Er1 -11.7(8) . .
O2 Cu1 O1 C2 151.5(5) . .
N2 Cu1 O1 C2 159.8(9) . .
Cl1 Cu1 O1 C2 -28.6(5) . .
Er1 Cu1 O1 C2 158.9(6) . .
O2 Cu1 O1 Er1 -7.43(19) . .
N2 Cu1 O1 Er1 0.8(10) . .
Cl1 Cu1 O1 Er1 172.45(15) . .
O2 C8 O2 Cu1 -139.2(4) 17_554 .
C7 C8 O2 Cu1 100.1(5) 17_554 .
C7 C8 O2 Cu1 -17.7(6) . .
O2 C8 O2 Er1 46.0(4) 17_554 .
C7 C8 O2 Er1 -74.7(8) 17_554 .
C7 C8 O2 Er1 167.5(4) . .
