#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056219.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_7056219
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 Gd2 N8 O13'
_chemical_formula_weight         1819.37
_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                   15.6116(5)
_cell_length_b                   15.6116(5)
_cell_length_c                   44.947(3)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3051
_cell_measurement_theta_min      3.1470
_cell_volume                     9486.9(8)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0759
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            13282
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.770
_exptl_absorpt_coefficient_mu    4.356
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       needle
_exptl_crystal_F_000             5304
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.882
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0540
_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)+(0.0990P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1295
_reflns_number_total             1845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00459a2.cif
_cod_data_source_block           2
_cod_original_cell_volume        9486.9(9)
_cod_database_code               7056219
#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
C1 C 0.6075(7) 0.2276(7) 0.19947(19) 0.048(2) Uani 1 1 d . . .
H1A H 0.5945 0.2241 0.2211 0.057 Uiso 1 1 calc R U .
H1B H 0.6464 0.1945 0.1956 0.057 Uiso 1 1 calc R U .
C2 C 0.5103(7) 0.1735(7) 0.18306(18) 0.046(2) Uani 1 1 d . . .
H2A H 0.4824 0.1012 0.1850 0.055 Uiso 1 1 calc R U .
H2B H 0.4625 0.1908 0.1917 0.055 Uiso 1 1 calc R U .
C3 C 0.2638(9) 0.0923(11) 0.0786(3) 0.091(5) Uani 1 1 d . . .
H3 H 0.2308 0.0353 0.0908 0.109 Uiso 1 1 calc R U .
C4 C 0.2214(11) 0.0949(14) 0.0525(3) 0.122(7) Uani 1 1 d . . .
H4 H 0.1630 0.0380 0.0458 0.147 Uiso 1 1 calc R U .
C5 C 0.2662(12) 0.1858(15) 0.0350(4) 0.119(6) Uani 1 1 d . . .
H5 H 0.2349 0.1936 0.0179 0.143 Uiso 1 1 calc R U .
C6 C 0.3592(8) 0.2612(12) 0.0451(2) 0.085(4) Uani 1 1 d . . .
H6 H 0.3955 0.3195 0.0336 0.102 Uiso 1 1 calc R U .
C7 C 0.3978(7) 0.2512(9) 0.0713(2) 0.056(3) Uani 1 1 d . . .
C8 C 0.4971(8) 0.3333 0.0833 0.042(3) Uani 1 2 d S T P
Cl1 Cl 0.3145(2) 0.0265(2) 0.14203(7) 0.0719(9) Uani 1 1 d . . .
Cu1 Cu 0.42768(7) 0.17025(8) 0.12357(3) 0.0438(4) Uani 1 1 d . . .
Gd1 Gd 0.6667 0.3333 0.13438(2) 0.0289(3) Uani 1 3 d S T P
N1 N 0.6667 0.3333 0.1904(3) 0.039(3) Uani 1 3 d S T P
N2 N 0.3521(5) 0.1686(7) 0.08777(17) 0.055(2) Uani 1 1 d . . .
O1 O 0.5264(4) 0.2006(4) 0.15296(13) 0.0412(14) Uani 1 1 d . . .
O2 O 0.5261(4) 0.2948(4) 0.10630(12) 0.0384(13) Uani 1 1 d . . .
O3 O 0.0000 0.0000 0.0000 0.24(3) Uani 1 6 d S T P
H3A H 0.0449 0.0140 0.0130 0.294 Uiso 0.1667 1 d R U P
H3B H 0.0223 0.0459 -0.0130 0.294 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'
Gd Gd -0.1653 3.9035 '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 112.3(7) . .
N1 C1 H1A 109.2 . .
C2 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
C2 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
O1 C2 C1 108.9(7) . .
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 122.2(14) . .
N2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C3 C4 C5 119.5(14) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 115.4(13) . .
C6 C5 H5 122.3 . .
C4 C5 H5 122.3 . .
C7 C6 C5 120.8(13) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
N2 C7 C6 122.1(11) . .
N2 C7 C8 116.0(7) . .
C6 C7 C8 121.8(9) . .
O2 C8 O2 113.8(10) . 17_554
O2 C8 C7 109.5(4) . 17_554
O2 C8 C7 108.3(5) 17_554 17_554
O2 C8 C7 108.3(5) . .
O2 C8 C7 109.5(4) 17_554 .
C7 C8 C7 107.2(11) 17_554 .
O1 Cu1 O2 83.7(2) . .
O1 Cu1 N2 165.4(3) . .
O2 Cu1 N2 81.7(3) . .
O1 Cu1 Cl1 97.41(18) . .
O2 Cu1 Cl1 178.4(2) . .
N2 Cu1 Cl1 97.1(2) . .
O1 Cu1 Gd1 41.51(16) . .
O2 Cu1 Gd1 43.09(16) . .
N2 Cu1 Gd1 123.9(2) . .
Cl1 Cu1 Gd1 137.84(9) . .
O1 Gd1 O1 107.50(16) 2_655 3_665
O1 Gd1 O1 107.50(16) 2_655 .
O1 Gd1 O1 107.50(16) 3_665 .
O1 Gd1 O2 160.3(2) 2_655 .
O1 Gd1 O2 92.0(2) 3_665 .
O1 Gd1 O2 67.3(2) . .
O1 Gd1 O2 67.3(2) 2_655 2_655
O1 Gd1 O2 160.3(2) 3_665 2_655
O1 Gd1 O2 92.0(2) . 2_655
O2 Gd1 O2 93.53(19) . 2_655
O1 Gd1 O2 92.0(2) 2_655 3_665
O1 Gd1 O2 67.3(2) 3_665 3_665
O1 Gd1 O2 160.3(2) . 3_665
O2 Gd1 O2 93.53(19) . 3_665
O2 Gd1 O2 93.53(19) 2_655 3_665
O1 Gd1 N1 68.62(15) 2_655 .
O1 Gd1 N1 68.62(15) 3_665 .
O1 Gd1 N1 68.62(15) . .
O2 Gd1 N1 122.73(14) . .
O2 Gd1 N1 122.73(14) 2_655 .
O2 Gd1 N1 122.73(14) 3_665 .
O1 Gd1 Cu1 135.13(16) 2_655 .
O1 Gd1 Cu1 106.60(15) 3_665 .
O1 Gd1 Cu1 33.35(15) . .
O2 Gd1 Cu1 34.57(14) . .
O2 Gd1 Cu1 88.39(15) 2_655 .
O2 Gd1 Cu1 127.99(15) 3_665 .
N1 Gd1 Cu1 98.37(2) . .
O1 Gd1 Cu1 33.35(15) 2_655 2_655
O1 Gd1 Cu1 135.13(15) 3_665 2_655
O1 Gd1 Cu1 106.60(15) . 2_655
O2 Gd1 Cu1 127.99(15) . 2_655
O2 Gd1 Cu1 34.58(14) 2_655 2_655
O2 Gd1 Cu1 88.39(15) 3_665 2_655
N1 Gd1 Cu1 98.37(2) . 2_655
Cu1 Gd1 Cu1 117.921(11) . 2_655
O1 Gd1 Cu1 106.60(15) 2_655 3_665
O1 Gd1 Cu1 33.35(15) 3_665 3_665
O1 Gd1 Cu1 135.13(15) . 3_665
O2 Gd1 Cu1 88.39(15) . 3_665
O2 Gd1 Cu1 127.99(15) 2_655 3_665
O2 Gd1 Cu1 34.58(14) 3_665 3_665
N1 Gd1 Cu1 98.37(2) . 3_665
Cu1 Gd1 Cu1 117.919(11) . 3_665
Cu1 Gd1 Cu1 117.921(11) 2_655 3_665
C1 N1 C1 112.8(5) . 2_655
C1 N1 C1 112.8(5) . 3_665
C1 N1 C1 112.8(5) 2_655 3_665
C1 N1 Gd1 105.9(6) . .
C1 N1 Gd1 105.9(6) 2_655 .
C1 N1 Gd1 105.9(6) 3_665 .
C7 N2 C3 119.6(10) . .
C7 N2 Cu1 114.0(6) . .
C3 N2 Cu1 126.3(8) . .
C2 O1 Cu1 126.5(5) . .
C2 O1 Gd1 124.8(5) . .
Cu1 O1 Gd1 105.1(2) . .
C8 O2 Cu1 117.9(5) . .
C8 O2 Gd1 139.7(5) . .
Cu1 O2 Gd1 102.3(2) . .
H3A O3 H3B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.489(10) .
C1 C2 1.510(13) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O1 1.402(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N2 1.359(14) .
C3 C4 1.356(18) .
C3 H3 0.9500 .
C4 C5 1.46(2) .
C4 H4 0.9500 .
C5 C6 1.41(2) .
C5 H5 0.9500 .
C6 C7 1.367(14) .
C6 H6 0.9500 .
C7 N2 1.341(13) .
C7 C8 1.534(13) .
C8 O2 1.380(8) .
C8 O2 1.380(9) 17_554
C8 C7 1.534(13) 17_554
Cl1 Cu1 2.209(3) .
Cu1 O1 1.901(6) .
Cu1 O2 1.939(6) .
Cu1 N2 1.988(8) .
Cu1 Gd1 3.3375(10) .
Gd1 O1 2.291(5) 2_655
Gd1 O1 2.291(5) 3_665
Gd1 O1 2.291(5) .
Gd1 O2 2.334(5) .
Gd1 O2 2.334(5) 2_655
Gd1 O2 2.334(5) 3_665
Gd1 N1 2.517(13) .
Gd1 Cu1 3.3375(10) 2_655
Gd1 Cu1 3.3375(10) 3_665
N1 C1 1.489(10) 2_655
N1 C1 1.489(10) 3_665
O3 H3A 0.8521 .
O3 H3B 0.8521 .
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 43.0(11) . .
N2 C3 C4 C5 -6(3) . .
C3 C4 C5 C6 8(3) . .
C4 C5 C6 C7 -6(3) . .
C5 C6 C7 N2 3(2) . .
C5 C6 C7 C8 -178.0(14) . .
N2 C7 C8 O2 11.3(12) . .
C6 C7 C8 O2 -167.6(11) . .
N2 C7 C8 O2 135.9(9) . 17_554
C6 C7 C8 O2 -42.9(14) . 17_554
N2 C7 C8 C7 -106.8(9) . 17_554
C6 C7 C8 C7 74.4(11) . 17_554
C2 C1 N1 C1 -163.7(8) . 2_655
C2 C1 N1 C1 67.2(14) . 3_665
C2 C1 N1 Gd1 -48.3(8) . .
C6 C7 N2 C3 -1.0(18) . .
C8 C7 N2 C3 -179.9(10) . .
C6 C7 N2 Cu1 176.5(10) . .
C8 C7 N2 Cu1 -2.3(12) . .
C4 C3 N2 C7 3(2) . .
C4 C3 N2 Cu1 -174.6(13) . .
C1 C2 O1 Cu1 -170.0(6) . .
C1 C2 O1 Gd1 -14.5(10) . .
O2 C8 O2 Cu1 -137.6(5) 17_554 .
C7 C8 O2 Cu1 101.0(6) 17_554 .
C7 C8 O2 Cu1 -15.6(9) . .
O2 C8 O2 Gd1 43.2(5) 17_554 .
C7 C8 O2 Gd1 -78.1(11) 17_554 .
C7 C8 O2 Gd1 165.2(6) . .
