#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/65/7056546.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_7056546
loop_
_publ_author_name
'shi, tian'
'Chen, Ya-Guang'
'Ren, Xiao-Yan'
_publ_section_title
;
 Synthesis, characterization and properties of lanthanide coordination
 polymers with 3,5-bis(4-carboxyphenylmethyloxy) benzoic acid
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              11215
_journal_page_last               11224
_journal_paper_doi               10.1039/C7NJ01650F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         '2(C23 H19 Lu O10, 3.5(H2O))'
_chemical_formula_sum            'C46 H52 Lu2 O27'
_chemical_formula_weight         1386.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-08-21 deposited with the CCDC.
2017-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.280(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.535(5)
_cell_length_b                   23.826(5)
_cell_length_c                   8.463(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2644.9(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7622
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.106
_diffrn_reflns_theta_max         25.106
_diffrn_reflns_theta_min         1.709
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2425
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1982
_reflns_number_total             2425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01650f2.cif
_cod_data_source_block           7
_cod_database_code               7056546
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2017/1
_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'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Lu1 Lu 0.87873(4) 0.500000 0.16628(6) 0.02663(19) Uani 1 2 d S T P A .
O4A O 0.8810(11) 0.5487(5) 0.3985(18) 0.037(2) Uani 0.5 1 d . . P A 2
O1 O 0.4315(5) 0.9268(2) 1.0498(8) 0.0460(17) Uani 1 1 d . . . . .
O4B O 0.9005(11) 0.5743(5) 0.3662(18) 0.037(2) Uani 0.5 1 d . . P A 1
O1W O 1.0527(6) 0.500000 0.2939(11) 0.046(2) Uani 1 2 d S T P A .
H1W H 1.064502 0.477850 0.375106 0.068 Uiso 0.5 1 d R U P B -1
H1WA H 1.099282 0.500000 0.242406 0.068 Uiso 1 2 d R U P . .
O2 O 0.6020(5) 0.7195(2) 0.8137(7) 0.0413(16) Uani 1 1 d . . . . .
O2W O 0.7727(7) 0.500000 -0.0980(11) 0.047(2) Uani 1 2 d S T P A .
H2W H 0.724536 0.524310 -0.145256 0.070 Uiso 1 1 d R U . . .
O3 O 0.7498(5) 0.5625(3) 0.2030(9) 0.0542(18) Uani 1 1 d . . . . .
C1 C 0.500000 0.9024(4) 1.000000 0.029(2) Uani 1 2 d S T P . .
C2 C 0.500000 0.8393(4) 1.000000 0.021(2) Uani 1 2 d S T P . .
C3 C 0.5552(6) 0.8112(3) 0.9052(8) 0.0232(16) Uani 1 1 d . . . . .
H3 H 0.591932 0.830883 0.843718 0.028 Uiso 1 1 calc R U . . .
C4 C 0.5537(6) 0.7529(3) 0.9053(9) 0.0266(17) Uani 1 1 d . . . . .
C5 C 0.500000 0.7238(4) 1.000000 0.031(3) Uani 1 2 d S T P . .
H5 H 0.499998 0.684744 1.000001 0.037 Uiso 1 2 calc R U P . .
C6 C 0.6530(7) 0.7487(3) 0.7060(11) 0.041(2) Uani 1 1 d . . . . .
H6A H 0.708442 0.771462 0.768275 0.049 Uiso 1 1 calc R U . . .
H6B H 0.605556 0.772739 0.631375 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6931(7) 0.7034(3) 0.6142(12) 0.0377(19) Uani 1 1 d . . . . .
C8 C 0.7885(7) 0.6809(4) 0.6728(13) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.829183 0.692403 0.772783 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8237(7) 0.6403(4) 0.5796(11) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.888784 0.625404 0.617354 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7645(6) 0.6226(3) 0.4366(10) 0.0305(17) Uani 1 1 d . . . . .
C11 C 0.6679(7) 0.6459(4) 0.3764(11) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.627550 0.633805 0.276779 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6319(7) 0.6864(4) 0.4630(11) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.567955 0.702247 0.422108 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8031(7) 0.5799(4) 0.3304(10) 0.0344(18) Uani 1 1 d . . . . .
O3W O 0.6265(8) 0.5826(5) -0.208(2) 0.169(6) Uani 1 1 d . . . . .
O5W O 0.438(3) 0.500000 -0.214(5) 0.127(12) Uiso 0.45 2 d S . P . .
O4W O 0.529(2) 0.5660(10) 0.031(4) 0.122(11) Uiso 0.375 1 d . . P . .
O6W O 0.486(5) 0.530(2) -0.449(8) 0.10(2) Uiso 0.15 1 d . . 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'
Lu Lu -0.4720 5.8584 '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
O1 Lu1 O1 104.4(3) 3_544 8_564
O1 Lu1 O4A 92.6(4) 3_544 6_565
O1 Lu1 O4A 148.4(4) 8_564 6_565
O1 Lu1 O4A 148.4(4) 3_544 .
O1 Lu1 O4A 92.6(4) 8_564 .
O4A Lu1 O4A 61.3(6) 6_565 .
O1 Lu1 O1W 78.8(2) 3_544 .
O1 Lu1 O1W 78.8(2) 8_564 .
O4A Lu1 O1W 78.7(4) 6_565 .
O4A Lu1 O1W 78.7(4) . .
O1 Lu1 O2W 76.3(2) 3_544 .
O1 Lu1 O2W 76.3(2) 8_564 .
O4A Lu1 O2W 134.4(4) 6_565 .
O4A Lu1 O2W 134.4(4) . .
O1W Lu1 O2W 138.8(3) . .
O1 Lu1 O3 83.8(2) 3_544 6_565
O1 Lu1 O3 152.2(2) 8_564 6_565
O1W Lu1 O3 129.0(2) . 6_565
O2W Lu1 O3 80.1(2) . 6_565
O1 Lu1 O3 152.2(2) 3_544 .
O1 Lu1 O3 83.8(2) 8_564 .
O4A Lu1 O3 93.5(4) 6_565 .
O4A Lu1 O3 54.6(4) . .
O1W Lu1 O3 129.0(2) . .
O2W Lu1 O3 80.1(2) . .
O3 Lu1 O3 77.8(4) 6_565 .
O1 Lu1 O4B 74.7(4) 3_544 6_565
O1 Lu1 O4B 153.5(4) 8_564 6_565
O1W Lu1 O4B 75.0(4) . 6_565
O2W Lu1 O4B 127.5(3) . 6_565
O3 Lu1 O4B 54.2(4) 6_565 6_565
O3 Lu1 O4B 109.6(4) . 6_565
O1 Lu1 O4B 153.5(4) 3_544 .
O1 Lu1 O4B 74.7(4) 8_564 .
O1W Lu1 O4B 75.0(4) . .
O2W Lu1 O4B 127.5(3) . .
O3 Lu1 O4B 109.6(4) 6_565 .
O3 Lu1 O4B 54.2(4) . .
O4B Lu1 O4B 94.2(6) 6_565 .
O1 Lu1 C13 172.6(2) 3_544 .
O1 Lu1 C13 83.0(2) 8_564 .
O4A Lu1 C13 80.9(4) 6_565 .
O4A Lu1 C13 28.7(4) . .
O1W Lu1 C13 103.2(2) . .
O2W Lu1 C13 105.7(3) . .
O3 Lu1 C13 89.5(3) 6_565 .
O3 Lu1 C13 26.6(2) . .
O4B Lu1 C13 98.8(4) 6_565 .
O4B Lu1 C13 28.4(4) . .
O1 Lu1 C13 83.0(2) 3_544 6_565
O1 Lu1 C13 172.6(2) 8_564 6_565
O1W Lu1 C13 103.2(2) . 6_565
O2W Lu1 C13 105.7(3) . 6_565
O3 Lu1 C13 26.6(2) 6_565 6_565
O3 Lu1 C13 89.5(3) . 6_565
O4B Lu1 C13 28.4(4) 6_565 6_565
O4B Lu1 C13 98.8(4) . 6_565
C13 Lu1 C13 89.6(4) . 6_565
C13 O4A Lu1 94.1(9) . .
C1 O1 Lu1 150.0(6) . 3_456
C13 O4B Lu1 88.3(8) . .
Lu1 O1W H1W 109.9 . .
Lu1 O1W H1WA 123.6 . .
H1W O1W H1WA 113.5 . .
C4 O2 C6 116.2(6) . .
Lu1 O2W H2W 129.7 . .
Lu1 O2W H2W 129.67(12) . 6_565
H2W O2W H2W 81.2 . 6_565
C13 O3 Lu1 92.0(5) . .
O1 C1 O1 124.6(10) . 2_657
O1 C1 C2 117.7(5) . .
O1 C1 C2 117.7(5) 2_657 .
C3 C2 C3 122.6(9) . 2_657
C3 C2 C1 118.7(5) . .
C3 C2 C1 118.7(5) 2_657 .
C4 C3 C2 118.0(7) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
O2 C4 C3 124.4(6) . .
O2 C4 C5 115.0(7) . .
C3 C4 C5 120.6(7) . .
C4 C5 C4 120.2(9) . 2_657
C4 C5 H5 119.9 . .
C4 C5 H5 119.9 2_657 .
O2 C6 C7 105.6(6) . .
O2 C6 H6A 110.6 . .
C7 C6 H6A 110.6 . .
O2 C6 H6B 110.6 . .
C7 C6 H6B 110.6 . .
H6A C6 H6B 108.7 . .
C8 C7 C12 120.5(8) . .
C8 C7 C6 121.3(9) . .
C12 C7 C6 118.1(8) . .
C7 C8 C9 119.1(9) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C10 C9 C8 120.8(9) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.1(8) . .
C9 C10 C13 121.5(8) . .
C11 C10 C13 118.3(8) . .
C12 C11 C10 120.5(9) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C7 118.9(9) . .
C11 C12 H12 120.5 . .
C7 C12 H12 120.5 . .
O3 C13 O4B 121.7(9) . .
O3 C13 O4A 116.1(9) . .
O3 C13 C10 122.3(8) . .
O4B C13 C10 114.1(10) . .
O4A C13 C10 118.3(9) . .
O3 C13 Lu1 61.4(4) . .
O4B C13 Lu1 63.3(7) . .
O4A C13 Lu1 57.2(7) . .
C10 C13 Lu1 175.2(6) . .
O6W O6W O6W 90.00(2) 2_654 6_565
O6W O6W O6W 54(4) 2_654 5_664
O6W O6W O6W 36(4) 6_565 5_664
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Lu1 O1 2.206(5) 3_544
Lu1 O1 2.206(5) 8_564
Lu1 O4A 2.277(14) 6_565
Lu1 O4A 2.277(14) .
Lu1 O1W 2.336(9) .
Lu1 O2W 2.341(9) .
Lu1 O3 2.372(6) 6_565
Lu1 O3 2.372(6) .
Lu1 O4B 2.415(14) 6_565
Lu1 O4B 2.415(14) .
Lu1 C13 2.702(8) .
Lu1 C13 2.702(8) 6_565
O4A C13 1.301(16) .
O1 C1 1.253(7) .
O4B C13 1.285(16) .
O1W H1W 0.8501 .
O1W H1WA 0.8499 .
O2 C4 1.383(8) .
O2 C6 1.448(9) .
O2W H2W 0.8896 .
O2W H2W 0.8896 6_565
O3 C13 1.212(10) .
C1 C2 1.503(14) .
C2 C3 1.396(8) .
C2 C3 1.396(8) 2_657
C3 C4 1.389(10) .
C3 H3 0.9300 .
C4 C5 1.393(9) .
C5 H5 0.9300 .
C6 C7 1.507(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.372(13) .
C7 C12 1.402(13) .
C8 C9 1.404(12) .
C8 H8 0.9300 .
C9 C10 1.344(12) .
C9 H9 0.9300 .
C10 C11 1.395(12) .
C10 C13 1.534(10) .
C11 C12 1.371(12) .
C11 H11 0.9300 .
C12 H12 0.9300 .
O4W O4W 0.82(6) 2_655
O6W O6W 1.02(11) 2_654
O6W O6W 1.41(11) 6_565
O6W O6W 1.74(10) 5_664
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
Lu1 O1 C1 O1 -29.0(8) 3_456 2_657
Lu1 O1 C1 C2 151.0(8) 3_456 .
O1 C1 C2 C3 162.2(5) . .
O1 C1 C2 C3 -17.8(5) 2_657 .
O1 C1 C2 C3 -17.8(5) . 2_657
O1 C1 C2 C3 162.2(5) 2_657 2_657
C3 C2 C3 C4 0.6(5) 2_657 .
C1 C2 C3 C4 -179.4(5) . .
C6 O2 C4 C3 -2.9(12) . .
C6 O2 C4 C5 176.2(7) . .
C2 C3 C4 O2 177.9(6) . .
C2 C3 C4 C5 -1.2(11) . .
O2 C4 C5 C4 -178.5(8) . 2_657
C3 C4 C5 C4 0.6(6) . 2_657
C4 O2 C6 C7 -176.6(7) . .
O2 C6 C7 C8 -89.8(10) . .
O2 C6 C7 C12 92.8(10) . .
C12 C7 C8 C9 -0.4(14) . .
C6 C7 C8 C9 -177.7(8) . .
C7 C8 C9 C10 -1.4(14) . .
C8 C9 C10 C11 1.9(14) . .
C8 C9 C10 C13 177.8(8) . .
C9 C10 C11 C12 -0.7(14) . .
C13 C10 C11 C12 -176.7(8) . .
C10 C11 C12 C7 -1.0(14) . .
C8 C7 C12 C11 1.5(14) . .
C6 C7 C12 C11 179.0(8) . .
Lu1 O3 C13 O4B 20.3(11) . .
Lu1 O3 C13 O4A -17.5(10) . .
Lu1 O3 C13 C10 -176.4(7) . .
Lu1 O4B C13 O3 -19.9(11) . .
Lu1 O4B C13 C10 175.5(6) . .
Lu1 O4A C13 O3 18.3(10) . .
Lu1 O4A C13 C10 178.0(6) . .
C9 C10 C13 O3 178.2(9) . .
C11 C10 C13 O3 -5.9(13) . .
C9 C10 C13 O4B -17.3(13) . .
C11 C10 C13 O4B 158.6(10) . .
C9 C10 C13 O4A 19.7(13) . .
C11 C10 C13 O4A -164.4(10) . .
