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#$Date: 2022-10-05 17:17:34 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711402.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_7711402
loop_
_publ_author_name
'Wang, Ai'
'Zhang, Yatong'
'Lu, Liping'
'Zhu, Miaoli'
'Yuan, Caixia'
'Feng, Sisi'
_publ_section_title
;
 Seven Ln(III) coordination polymers with two kinds of geometric
 coordination but the same 3D topological property: luminescence sensing
 and magnetic property.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12324
_journal_page_last               12333
_journal_paper_doi               10.1039/d2dt01024k
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C36 H25 N18 O15.5 Tb2'
_chemical_formula_sum            'C36 H25 N18 O15.5 Tb2'
_chemical_formula_weight         1275.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                97.9575(15)
_cell_angle_beta                 92.8219(15)
_cell_angle_gamma                114.2386(15)
_cell_formula_units_Z            1
_cell_length_a                   9.3859(5)
_cell_length_b                   10.4122(5)
_cell_length_c                   12.1355(6)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.47
_cell_volume                     1063.60(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37043
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.993
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    3.391
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0129P)²+1.1800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5139
_reflns_number_total             5185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01024k2.cif
_cod_data_source_block           TbL66
_cod_database_code               7711402
_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_min   0.473
_shelx_estimated_absorpt_t_max   0.523
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.53320(2) 0.05842(2) 0.68161(2) 0.01408(3) Uani 1 1 d . . . . .
O1 O 0.38322(17) 0.14553(14) 0.58011(11) 0.0251(3) Uani 1 1 d . . . . .
O2 O 0.39459(17) 0.12473(13) 0.39562(11) 0.0245(3) Uani 1 1 d . . . . .
O3 O 0.69518(17) 0.16412(14) 0.55361(12) 0.0283(3) Uani 1 1 d . . . . .
O4 O 0.71141(16) 0.14230(14) 0.37039(11) 0.0257(3) Uani 1 1 d . . . . .
O5 O 0.44227(19) 0.16017(14) 0.83343(12) 0.0305(3) Uani 1 1 d . . . . .
O6 O 0.63382(19) 0.32465(15) 0.76602(13) 0.0335(3) Uani 1 1 d . . . . .
O7 O 0.77515(16) 0.12251(17) 0.79359(13) 0.0335(3) Uani 1 1 d D . . . .
H7A H 0.7903 0.1061 0.8565 0.050 Uiso 1 1 d DR U . . .
H7B H 0.8600 0.1551 0.7699 0.050 Uiso 1 1 d DR U . . .
N1 N 0.73639(18) 0.61930(16) 0.36105(13) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.7549(2) 0.5230(2) 0.28044(17) 0.0387(4) Uani 1 1 d . . . . .
N3 N 0.9404(2) 0.7441(2) 0.28280(18) 0.0381(4) Uani 1 1 d . . . . .
N4 N 0.96381(19) 0.70146(16) 0.66059(14) 0.0245(3) Uani 1 1 d . . . . .
N5 N 0.9676(3) 0.8257(2) 0.63457(19) 0.0410(5) Uani 1 1 d . . . . .
N6 N 0.9234(4) 0.8107(3) 0.8136(2) 0.0613(7) Uani 1 1 d . . . . .
N7 N 0.4687(2) 0.73099(16) 0.92472(12) 0.0217(3) Uani 1 1 d . . . . .
N8 N 0.3451(2) 0.76193(19) 0.95076(15) 0.0297(4) Uani 1 1 d . . . . .
N9 N 0.48237(19) 0.89759(16) 0.83015(13) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.39773(19) 0.19246(17) 0.48994(15) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.4354(2) 0.34980(17) 0.49522(14) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.5490(2) 0.41813(18) 0.42796(15) 0.0193(3) Uani 1 1 d . . . . .
H3 H 0.5823 0.3627 0.3782 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6153(2) 0.56529(18) 0.43146(14) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.8499(3) 0.7496(2) 0.3608(2) 0.0344(5) Uani 1 1 d . . . . .
H5 H 0.8629 0.8323 0.4090 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8776(3) 0.6041(3) 0.2368(2) 0.0416(5) Uani 1 1 d . . . . .
H6 H 0.9187 0.5680 0.1783 0.050 Uiso 1 1 calc R U . . .
C7 C 0.75849(19) 0.20666(17) 0.46899(15) 0.0179(3) Uani 1 1 d . . . . .
C8 C 0.89220(19) 0.35499(17) 0.48767(14) 0.0166(3) Uani 1 1 d . . . . .
C9 C 0.88087(19) 0.45775(18) 0.56843(14) 0.0188(3) Uani 1 1 d . . . . .
H9 H 0.8018 0.4307 0.6151 0.023 Uiso 1 1 calc R U . . .
C10 C 0.9865(2) 0.60060(17) 0.58012(14) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.9358(4) 0.6942(3) 0.7665(2) 0.0504(7) Uani 1 1 d . . . . .
H11 H 0.9262 0.6180 0.8021 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9438(3) 0.8861(3) 0.7291(3) 0.0509(7) Uani 1 1 d . . . . .
H12 H 0.9410 0.9752 0.7376 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5377(2) 0.28788(19) 0.83570(15) 0.0233(4) Uani 1 1 d . . . . .
C14 C 0.5288(2) 0.40090(19) 0.92393(15) 0.0230(3) Uani 1 1 d . . . . .
C15 C 0.5211(3) 0.5205(2) 0.89027(15) 0.0248(4) Uani 1 1 d . . . . .
H15 H 0.5363 0.5358 0.8172 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4907(2) 0.61741(19) 0.96519(15) 0.0225(3) Uani 1 1 d . . . . .
C17 C 0.5474(2) 0.81199(19) 0.85250(15) 0.0230(3) Uani 1 1 d . . . . .
H17 H 0.6352 0.8085 0.8224 0.028 Uiso 1 1 calc R U . . .
C18 C 0.3600(2) 0.8631(2) 0.89265(17) 0.0276(4) Uani 1 1 d . . . . .
H18 H 0.2921 0.9078 0.8941 0.033 Uiso 1 1 calc R U . . .
O8 O 0.8972(7) 0.0432(7) 0.9682(4) 0.0854(17) Uani 0.5 1 d D U P . .
H8A H 0.8997 -0.0342 0.9803 0.128 Uiso 0.5 1 d DR U P . .
H8B H 0.9869 0.1140 0.9656 0.128 Uiso 0.5 1 d DR U P . .
O9 O 0.0638(18) 0.545(2) 0.0270(14) 0.142(6) Uani 0.25 1 d D U P . .
H9A H 0.0192 0.4726 0.0384 0.213 Uiso 0.25 1 d DR U P . .
H9B H 0.0392 0.6196 0.0684 0.213 Uiso 0.25 1 d DR 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'
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'
Tb Tb -0.1723 4.1537 '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
_geom_angle_publ_flag
O3 Tb1 O1 77.03(5) . . ?
O3 Tb1 O4 122.93(5) . 2_656 ?
O1 Tb1 O4 76.45(5) . 2_656 ?
O3 Tb1 O5 130.46(5) . . ?
O1 Tb1 O5 81.22(5) . . ?
O4 Tb1 O5 93.52(5) 2_656 . ?
O3 Tb1 O2 78.04(5) . 2_656 ?
O1 Tb1 O2 124.11(5) . 2_656 ?
O4 Tb1 O2 76.75(5) 2_656 2_656 ?
O5 Tb1 O2 148.27(5) . 2_656 ?
O3 Tb1 O7 83.24(6) . . ?
O1 Tb1 O7 144.65(5) . . ?
O4 Tb1 O7 138.56(5) 2_656 . ?
O5 Tb1 O7 90.00(6) . . ?
O2 Tb1 O7 78.83(5) 2_656 . ?
O3 Tb1 N9 146.80(5) . 1_545 ?
O1 Tb1 N9 135.38(5) . 1_545 ?
O4 Tb1 N9 70.35(5) 2_656 1_545 ?
O5 Tb1 N9 72.14(5) . 1_545 ?
O2 Tb1 N9 76.15(5) 2_656 1_545 ?
O7 Tb1 N9 71.60(5) . 1_545 ?
O3 Tb1 O6 78.51(5) . . ?
O1 Tb1 O6 74.16(5) . . ?
O4 Tb1 O6 137.86(5) 2_656 . ?
O5 Tb1 O6 52.75(5) . . ?
O2 Tb1 O6 145.32(5) 2_656 . ?
O7 Tb1 O6 73.34(5) . . ?
N9 Tb1 O6 113.01(5) 1_545 . ?
C1 O1 Tb1 132.55(12) . . ?
C1 O2 Tb1 138.39(12) . 2_656 ?
C7 O3 Tb1 167.89(13) . . ?
C7 O4 Tb1 122.95(11) . 2_656 ?
C13 O5 Tb1 96.71(11) . . ?
C13 O6 Tb1 87.57(11) . . ?
Tb1 O7 H7A 129.1 . . ?
Tb1 O7 H7B 123.0 . . ?
H7A O7 H7B 107.3 . . ?
C5 N1 N2 108.94(17) . . ?
C5 N1 C4 132.96(17) . . ?
N2 N1 C4 117.90(15) . . ?
C6 N2 N1 102.47(18) . . ?
C5 N3 C6 103.26(18) . . ?
C11 N4 N5 109.78(18) . . ?
C11 N4 C10 128.87(19) . . ?
N5 N4 C10 121.35(17) . . ?
C12 N5 N4 102.1(2) . . ?
C11 N6 C12 102.5(2) . . ?
C17 N7 N8 109.80(15) . . ?
C17 N7 C16 129.01(16) . . ?
N8 N7 C16 120.94(15) . . ?
C18 N8 N7 102.28(15) . . ?
C17 N9 C18 103.10(15) . . ?
C17 N9 Tb1 130.11(12) . 1_565 ?
C18 N9 Tb1 125.97(12) . 1_565 ?
O1 C1 O2 126.31(16) . . ?
O1 C1 C2 117.57(15) . . ?
O2 C1 C2 115.94(15) . . ?
C3 C2 C4 117.67(15) . 2_666 ?
C3 C2 C1 114.04(14) . . ?
C4 C2 C1 127.77(15) 2_666 . ?
C2 C3 C4 123.18(15) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C2 119.13(15) . 2_666 ?
C3 C4 N1 116.14(15) . . ?
C2 C4 N1 124.68(15) 2_666 . ?
N3 C5 N1 110.3(2) . . ?
N3 C5 H5 124.9 . . ?
N1 C5 H5 124.9 . . ?
N2 C6 N3 115.0(2) . . ?
N2 C6 H6 122.5 . . ?
N3 C6 H6 122.5 . . ?
O4 C7 O3 125.25(16) . . ?
O4 C7 C8 117.71(15) . . ?
O3 C7 C8 116.72(15) . . ?
C9 C8 C10 118.04(14) . 2_766 ?
C9 C8 C7 116.98(14) . . ?
C10 C8 C7 124.40(15) 2_766 . ?
C8 C9 C10 120.65(15) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C8 121.30(15) . 2_766 ?
C9 C10 N4 117.87(15) . . ?
C8 C10 N4 120.79(15) 2_766 . ?
N6 C11 N4 110.2(2) . . ?
N6 C11 H11 124.9 . . ?
N4 C11 H11 124.9 . . ?
N5 C12 N6 115.5(2) . . ?
N5 C12 H12 122.3 . . ?
N6 C12 H12 122.3 . . ?
O6 C13 O5 122.85(16) . . ?
O6 C13 C14 119.34(17) . . ?
O5 C13 C14 117.75(17) . . ?
C15 C14 C16 118.53(15) . 2_667 ?
C15 C14 C13 118.32(16) . . ?
C16 C14 C13 122.70(16) 2_667 . ?
C16 C15 C14 120.42(16) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C14 121.03(16) . 2_667 ?
C15 C16 N7 118.66(16) . . ?
C14 C16 N7 120.16(15) 2_667 . ?
N9 C17 N7 110.04(16) . . ?
N9 C17 H17 125.0 . . ?
N7 C17 H17 125.0 . . ?
N8 C18 N9 114.77(17) . . ?
N8 C18 H18 122.6 . . ?
N9 C18 H18 122.6 . . ?
H8A O8 H8B 116.8 . . ?
O9 O9 H9A 55.1 2_565 . ?
O9 O9 H9B 105.3 2_565 . ?
H9A O9 H9B 115.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.2951(13) . ?
Tb1 O1 2.3470(13) . ?
Tb1 O4 2.3642(13) 2_656 ?
Tb1 O5 2.3669(13) . ?
Tb1 O2 2.3672(12) 2_656 ?
Tb1 O7 2.3770(15) . ?
Tb1 N9 2.5585(15) 1_545 ?
Tb1 O6 2.5679(14) . ?
O1 C1 1.250(2) . ?
O2 C1 1.251(2) . ?
O2 Tb1 2.3672(12) 2_656 ?
O3 C7 1.255(2) . ?
O4 C7 1.249(2) . ?
O4 Tb1 2.3642(13) 2_656 ?
O5 C13 1.257(2) . ?
O6 C13 1.248(2) . ?
O7 H7A 0.8235 . ?
O7 H7B 0.8124 . ?
N1 C5 1.338(3) . ?
N1 N2 1.372(2) . ?
N1 C4 1.429(2) . ?
N2 C6 1.305(3) . ?
N3 C5 1.313(3) . ?
N3 C6 1.350(3) . ?
N4 C11 1.331(3) . ?
N4 N5 1.360(2) . ?
N4 C10 1.422(2) . ?
N5 C12 1.305(3) . ?
N6 C11 1.320(3) . ?
N6 C12 1.351(4) . ?
N7 C17 1.335(2) . ?
N7 N8 1.365(2) . ?
N7 C16 1.426(2) . ?
N8 C18 1.312(2) . ?
N9 C17 1.318(2) . ?
N9 C18 1.358(2) . ?
N9 Tb1 2.5585(15) 1_565 ?
C1 C2 1.519(2) . ?
C2 C3 1.390(2) . ?
C2 C4 1.403(2) 2_666 ?
C3 C4 1.390(2) . ?
C3 H3 0.9300 . ?
C4 C2 1.403(2) 2_666 ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.515(2) . ?
C8 C9 1.389(2) . ?
C8 C10 1.397(2) 2_766 ?
C9 C10 1.390(2) . ?
C9 H9 0.9300 . ?
C10 C8 1.397(2) 2_766 ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.509(2) . ?
C14 C15 1.392(2) . ?
C14 C16 1.395(2) 2_667 ?
C15 C16 1.390(2) . ?
C15 H15 0.9300 . ?
C16 C14 1.395(2) 2_667 ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O8 H8A 0.8489 . ?
O8 H8B 0.8676 . ?
O9 O9 1.25(3) 2_565 ?
O9 H9A 0.7305 . ?
O9 H9B 0.9834 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O8 0.85 2.02 2.570(10) 121.7 2_757
O8 H8A N6 0.85 2.49 2.953(5) 115.4 1_545
C18 H18 O8 0.93 2.65 3.392(6) 137.6 2_667
C12 H12 O7 0.93 2.65 3.458(3) 146.0 1_565
C9 H9 O6 0.93 2.54 3.446(2) 163.5 .
C6 H6 O9 0.93 2.65 3.528(15) 158.6 2_665
C6 H6 O9 0.93 2.38 3.288(15) 164.0 1_655
C5 H5 O1 0.93 2.42 2.897(3) 111.6 2_666
O7 H7B N3 0.81 1.93 2.734(2) 172.5 2_766
O7 H7A O8 0.82 1.98 2.739(5) 153.0 .
