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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/7/71/14/7711403.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_7711403
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 Er2 N18 O15.5'
_chemical_formula_sum            'C36 H25 Er2 N18 O15.5'
_chemical_formula_weight         1292.26
_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                98.0007(14)
_cell_angle_beta                 93.1898(14)
_cell_angle_gamma                114.3485(13)
_cell_formula_units_Z            1
_cell_length_a                   9.3751(5)
_cell_length_b                   10.3758(5)
_cell_length_c                   12.0667(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.47
_cell_volume                     1050.62(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      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36807
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.958
_diffrn_source                   'Incoatec microsource'
_exptl_absorpt_coefficient_mu    4.068
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       block
_exptl_crystal_F_000             621
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5169
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0141
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0122P)²+1.1531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0358
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5126
_reflns_number_total             5169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01024k2.cif
_cod_data_source_block           ErL66
_cod_database_code               7711403
_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   0.418
_shelx_estimated_absorpt_t_max   0.455
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
Er1 Er 0.53464(2) 0.05855(2) 0.68201(2) 0.01398(3) Uani 1 1 d . . . . .
O1 O 0.38786(17) 0.14550(14) 0.58096(12) 0.0249(3) Uani 1 1 d . . . . .
O2 O 0.39571(17) 0.12326(14) 0.39493(12) 0.0243(3) Uani 1 1 d . . . . .
O3 O 0.69712(17) 0.16435(14) 0.55748(13) 0.0271(3) Uani 1 1 d . . . . .
O4 O 0.70719(16) 0.13948(14) 0.37263(12) 0.0249(3) Uani 1 1 d . . . . .
O5 O 0.4441(2) 0.15919(15) 0.83112(12) 0.0305(3) Uani 1 1 d . . . . .
O6 O 0.6372(2) 0.32574(17) 0.76648(14) 0.0343(3) Uani 1 1 d . . . . .
O7 O 0.77384(17) 0.12294(17) 0.79329(14) 0.0322(3) Uani 1 1 d D . . . .
H7A H 0.7890 0.1065 0.8562 0.048 Uiso 1 1 d DR U . . .
H7B H 0.8587 0.1555 0.7696 0.048 Uiso 1 1 d DR U . . .
N1 N 0.73584(19) 0.62055(17) 0.36066(14) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.7553(2) 0.5232(2) 0.28084(18) 0.0383(5) Uani 1 1 d . . . . .
N3 N 0.9395(2) 0.7463(2) 0.2821(2) 0.0381(5) Uani 1 1 d . . . . .
N4 N 0.9659(2) 0.70389(17) 0.66086(15) 0.0249(3) Uani 1 1 d . . . . .
N5 N 0.9712(3) 0.8289(2) 0.6347(2) 0.0411(5) Uani 1 1 d . . . . .
N6 N 0.9246(4) 0.8131(3) 0.8142(2) 0.0596(7) Uani 1 1 d . . . . .
N7 N 0.4697(2) 0.73215(16) 0.92419(13) 0.0213(3) Uani 1 1 d . . . . .
N8 N 0.3457(2) 0.76262(19) 0.94980(16) 0.0291(4) Uani 1 1 d . . . . .
N9 N 0.48334(19) 0.89907(16) 0.82862(14) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.3998(2) 0.19164(18) 0.48973(16) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.4363(2) 0.34929(18) 0.49512(15) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.5495(2) 0.41825(19) 0.42793(16) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.5831 0.3629 0.3782 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6151(2) 0.56621(18) 0.43132(15) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.8488(3) 0.7519(2) 0.3599(2) 0.0342(5) Uani 1 1 d . . . . .
H5 H 0.8613 0.8352 0.4078 0.041 Uiso 1 1 calc R U . . .
C6 C 0.8781(3) 0.6052(3) 0.2366(2) 0.0409(5) Uani 1 1 d . . . . .
H6 H 0.9196 0.5690 0.1783 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7574(2) 0.20530(17) 0.47147(16) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.8920(2) 0.35424(17) 0.48851(15) 0.0167(3) Uani 1 1 d . . . . .
C9 C 0.8823(2) 0.45857(18) 0.56951(16) 0.0190(3) Uani 1 1 d . . . . .
H9 H 0.8042 0.4321 0.6170 0.023 Uiso 1 1 calc R U . . .
C10 C 0.9880(2) 0.60211(18) 0.58017(15) 0.0187(3) Uani 1 1 d . . . . .
C11 C 0.9363(4) 0.6960(3) 0.7667(2) 0.0488(7) Uani 1 1 d . . . . .
H11 H 0.9255 0.6191 0.8023 0.059 Uiso 1 1 calc R U . . .
C12 C 0.9464(4) 0.8893(3) 0.7295(3) 0.0506(7) Uani 1 1 d . . . . .
H12 H 0.9439 0.9788 0.7381 0.061 Uiso 1 1 calc R U . . .
C13 C 0.5397(3) 0.2882(2) 0.83513(16) 0.0237(4) Uani 1 1 d . . . . .
C14 C 0.5294(2) 0.4009(2) 0.92382(16) 0.0227(4) Uani 1 1 d . . . . .
C15 C 0.5225(3) 0.5215(2) 0.89041(16) 0.0246(4) Uani 1 1 d . . . . .
H15 H 0.5390 0.5375 0.8173 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4911(2) 0.61784(19) 0.96521(16) 0.0223(4) Uani 1 1 d . . . . .
C17 C 0.5487(2) 0.8133(2) 0.85199(16) 0.0228(4) Uani 1 1 d . . . . .
H17 H 0.6370 0.8100 0.8224 0.027 Uiso 1 1 calc R U . . .
C18 C 0.3607(2) 0.8644(2) 0.89075(18) 0.0264(4) Uani 1 1 d . . . . .
H18 H 0.2926 0.9089 0.8916 0.032 Uiso 1 1 calc R U . . .
O8 O 0.8948(7) 0.0418(7) 0.9684(4) 0.0814(16) Uani 0.5 1 d D U P . .
H8A H 0.8973 -0.0357 0.9806 0.122 Uiso 0.5 1 d DR U P . .
H8B H 0.9845 0.1126 0.9659 0.122 Uiso 0.5 1 d DR U P . .
O9 O 0.0626(17) 0.545(2) 0.0259(15) 0.138(6) Uani 0.25 1 d D U P . .
H9A H 0.0180 0.4728 0.0374 0.208 Uiso 0.25 1 d DR U P . .
H9B H 0.0380 0.6198 0.0674 0.208 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'
Er Er -0.2586 4.9576 '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 Er1 O1 77.33(5) . . ?
O3 Er1 O4 122.97(5) . 2_656 ?
O1 Er1 O4 76.25(5) . 2_656 ?
O3 Er1 O5 130.21(5) . . ?
O1 Er1 O5 80.85(5) . . ?
O4 Er1 O5 93.64(5) 2_656 . ?
O3 Er1 O2 78.09(5) . 2_656 ?
O1 Er1 O2 123.97(5) . 2_656 ?
O4 Er1 O2 76.51(5) 2_656 2_656 ?
O5 Er1 O2 148.59(5) . 2_656 ?
O3 Er1 O7 82.33(6) . . ?
O1 Er1 O7 144.17(5) . . ?
O4 Er1 O7 139.31(5) 2_656 . ?
O5 Er1 O7 90.47(6) . . ?
O2 Er1 O7 79.13(5) 2_656 . ?
O3 Er1 N9 146.54(5) . 1_545 ?
O1 Er1 N9 135.43(5) . 1_545 ?
O4 Er1 N9 70.79(5) 2_656 1_545 ?
O5 Er1 N9 72.35(5) . 1_545 ?
O2 Er1 N9 76.24(5) 2_656 1_545 ?
O7 Er1 N9 72.06(5) . 1_545 ?
O3 Er1 O6 77.86(5) . . ?
O1 Er1 O6 73.94(5) . . ?
O4 Er1 O6 138.09(5) 2_656 . ?
O5 Er1 O6 53.13(5) . . ?
O2 Er1 O6 145.26(5) 2_656 . ?
O7 Er1 O6 73.12(6) . . ?
N9 Er1 O6 113.34(5) 1_545 . ?
C1 O1 Er1 133.53(12) . . ?
C1 O2 Er1 138.56(12) . 2_656 ?
C7 O3 Er1 165.91(14) . . ?
C7 O4 Er1 124.61(12) . 2_656 ?
C13 O5 Er1 97.37(12) . . ?
C13 O6 Er1 86.89(12) . . ?
Er1 O7 H7A 128.8 . . ?
Er1 O7 H7B 123.0 . . ?
H7A O7 H7B 107.4 . . ?
C5 N1 N2 108.98(17) . . ?
C5 N1 C4 133.06(18) . . ?
N2 N1 C4 117.73(15) . . ?
C6 N2 N1 102.37(19) . . ?
C5 N3 C6 103.42(19) . . ?
C11 N4 N5 109.93(19) . . ?
C11 N4 C10 128.72(19) . . ?
N5 N4 C10 121.34(18) . . ?
C12 N5 N4 101.9(2) . . ?
C11 N6 C12 102.4(2) . . ?
C17 N7 N8 110.07(15) . . ?
C17 N7 C16 129.08(17) . . ?
N8 N7 C16 120.58(16) . . ?
C18 N8 N7 102.00(16) . . ?
C17 N9 C18 103.01(15) . . ?
C17 N9 Er1 130.18(13) . 1_565 ?
C18 N9 Er1 126.06(12) . 1_565 ?
O2 C1 O1 126.35(16) . . ?
O2 C1 C2 116.08(16) . . ?
O1 C1 C2 117.36(16) . . ?
C3 C2 C4 117.82(15) . 2_666 ?
C3 C2 C1 113.92(15) . . ?
C4 C2 C1 127.73(16) 2_666 . ?
C2 C3 C4 123.25(16) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C2 118.92(16) . 2_666 ?
C3 C4 N1 116.05(16) . . ?
C2 C4 N1 124.99(16) 2_666 . ?
N3 C5 N1 110.4(2) . . ?
N3 C5 H5 124.8 . . ?
N1 C5 H5 124.8 . . ?
N2 C6 N3 114.8(2) . . ?
N2 C6 H6 122.6 . . ?
N3 C6 H6 122.6 . . ?
O4 C7 O3 125.43(16) . . ?
O4 C7 C8 117.54(16) . . ?
O3 C7 C8 116.70(16) . . ?
C9 C8 C10 117.98(15) . 2_766 ?
C9 C8 C7 116.64(15) . . ?
C10 C8 C7 124.82(16) 2_766 . ?
C10 C9 C8 120.68(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C8 121.33(16) . 2_766 ?
C9 C10 N4 117.60(16) . . ?
C8 C10 N4 121.02(16) 2_766 . ?
N6 C11 N4 110.2(3) . . ?
N6 C11 H11 124.9 . . ?
N4 C11 H11 124.9 . . ?
N5 C12 N6 115.5(2) . . ?
N5 C12 H12 122.2 . . ?
N6 C12 H12 122.2 . . ?
O6 C13 O5 122.50(17) . . ?
O6 C13 C14 119.48(18) . . ?
O5 C13 C14 117.96(18) . . ?
C15 C14 C16 118.36(16) . 2_667 ?
C15 C14 C13 118.44(17) . . ?
C16 C14 C13 122.80(16) 2_667 . ?
C16 C15 C14 120.54(17) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C14 121.07(16) . 2_667 ?
C15 C16 N7 118.55(17) . . ?
C14 C16 N7 120.25(16) 2_667 . ?
N9 C17 N7 110.04(17) . . ?
N9 C17 H17 125.0 . . ?
N7 C17 H17 125.0 . . ?
N8 C18 N9 114.87(17) . . ?
N8 C18 H18 122.6 . . ?
N9 C18 H18 122.6 . . ?
H8A O8 H8B 116.7 . . ?
O9 O9 H9A 53.9 2_565 . ?
O9 O9 H9B 105.6 2_565 . ?
H9A O9 H9B 115.0 . . ?
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
Er1 O3 2.2625(13) . ?
Er1 O1 2.3103(13) . ?
Er1 O4 2.3264(13) 2_656 ?
Er1 O5 2.3293(14) . ?
Er1 O2 2.3329(13) 2_656 ?
Er1 O7 2.3363(15) . ?
Er1 N9 2.5204(15) 1_545 ?
Er1 O6 2.5603(15) . ?
O1 C1 1.253(2) . ?
O2 C1 1.249(2) . ?
O2 Er1 2.3330(13) 2_656 ?
O3 C7 1.252(2) . ?
O4 C7 1.247(2) . ?
O4 Er1 2.3264(13) 2_656 ?
O5 C13 1.259(2) . ?
O6 C13 1.246(3) . ?
O7 H7A 0.8185 . ?
O7 H7B 0.8121 . ?
N1 C5 1.339(3) . ?
N1 N2 1.372(2) . ?
N1 C4 1.429(2) . ?
N2 C6 1.312(3) . ?
N3 C5 1.312(3) . ?
N3 C6 1.349(3) . ?
N4 C11 1.329(3) . ?
N4 N5 1.359(3) . ?
N4 C10 1.422(2) . ?
N5 C12 1.306(4) . ?
N6 C11 1.319(3) . ?
N6 C12 1.351(4) . ?
N7 C17 1.334(2) . ?
N7 N8 1.365(2) . ?
N7 C16 1.428(2) . ?
N8 C18 1.319(2) . ?
N9 C17 1.322(2) . ?
N9 C18 1.357(3) . ?
N9 Er1 2.5204(15) 1_565 ?
C1 C2 1.518(2) . ?
C2 C3 1.388(2) . ?
C2 C4 1.403(2) 2_666 ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C2 1.403(2) 2_666 ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.516(2) . ?
C8 C9 1.390(2) . ?
C8 C10 1.395(2) 2_766 ?
C9 C10 1.390(2) . ?
C9 H9 0.9300 . ?
C10 C8 1.395(2) 2_766 ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.510(2) . ?
C14 C15 1.392(2) . ?
C14 C16 1.392(3) 2_667 ?
C15 C16 1.386(2) . ?
C15 H15 0.9300 . ?
C16 C14 1.392(3) 2_667 ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O8 H8A 0.8460 . ?
O8 H8B 0.8648 . ?
O9 O9 1.22(3) 2_565 ?
O9 H9A 0.7279 . ?
O9 H9B 0.9806 . ?
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 2.04 2.578(10) 120.9 2_757
O8 H8A N6 0.85 2.46 2.923(5) 115.0 1_545
C18 H18 O8 0.93 2.65 3.390(6) 136.8 2_667
C17 H17 N6 0.93 2.69 3.579(3) 159.9 .
C12 H12 N3 0.93 2.65 3.506(3) 152.5 2_776
C12 H12 O7 0.93 2.65 3.455(3) 145.1 1_565
C9 H9 O6 0.93 2.52 3.426(2) 163.9 .
C6 H6 O9 0.93 2.63 3.508(16) 158.5 2_665
C6 H6 O9 0.93 2.38 3.284(15) 164.1 1_655
C5 H5 O1 0.93 2.44 2.912(3) 111.9 2_666
O7 H7B N3 0.81 1.93 2.739(2) 173.6 2_766
O7 H7A O8 0.82 1.98 2.735(5) 152.9 .
