#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:45:22 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063619.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_7063619
loop_
_publ_author_name
'Sen, Charanjeet'
'Singh, Rohit'
'Devi, Swaita'
Niharika,
'Singhaal, Richa'
'Sahoo, Subash Chandra'
'Sheikh, Haq Nawaz'
_publ_section_title
;
 Design and synthesis of 2D coordination polymers from isophthalic and
 adipic acids: exploring Tb-based luminescent sensors for Cr3+, Fe3+ and
 p-NA
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2350
_journal_page_last               2364
_journal_paper_doi               10.1039/D4NJ05061D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C11 H12 Eu O8'
_chemical_formula_sum            'C11 H12 Eu O8'
_chemical_formula_weight         424.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.2970(10)
_cell_angle_beta                 108.2970(10)
_cell_angle_gamma                108.6710(10)
_cell_formula_units_Z            2
_cell_length_a                   6.88310(10)
_cell_length_b                   10.10470(10)
_cell_length_c                   10.56880(10)
_cell_measurement_reflns_used    11209
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3720
_cell_measurement_theta_min      2.1530
_cell_volume                     650.901(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9643
_diffrn_measured_fraction_theta_max 0.9643
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            37522
_diffrn_reflns_theta_full        27.4298
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.853
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.1641
_exptl_crystal_description       block
_exptl_crystal_F_000             410.2353
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.4473
_refine_diff_density_min         -0.9140
_refine_diff_density_rms         0.1141
_refine_ls_d_res_high            0.7714
_refine_ls_d_res_low             9.8784
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0588
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0588
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+1.2647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                2791
_reflns_number_total             2863
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           I6
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063619
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8a,H8b), O7(H7a,H7b)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C10(H10a,H10b)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Eu1 Eu 0.24415(2) 0.915148(14) 0.078894(13) 0.01681(7) Uani 1.000000 .
O6 O 0.6365(3) 0.9755(2) 0.1171(2) 0.0233(5) Uani 1.000000 .
O5 O 0.9639(4) 0.9974(3) 0.1243(2) 0.0239(5) Uani 1.000000 .
O4 O 0.5891(4) 0.8208(2) 0.8453(2) 0.0236(5) Uani 1.000000 .
O3 O 0.5793(4) 0.9538(2) 0.6884(2) 0.0274(5) Uani 1.000000 .
O1 O 0.2564(5) 0.7500(3) 0.2142(3) 0.0453(8) Uani 1.000000 .
C9 C 0.8172(5) 0.9620(3) 0.1767(3) 0.0168(6) Uani 1.000000 .
C5 C 0.5348(5) 0.8341(3) 0.7201(3) 0.0213(6) Uani 1.000000 .
O8 O -0.1096(5) 0.7248(3) -0.0068(4) 0.0652(11) Uani 1.000000 .
C4 C 0.4154(5) 0.7045(3) 0.6134(3) 0.0237(6) Uani 1.000000 .
C3 C 0.3546(6) 0.7214(3) 0.4791(3) 0.0243(7) Uani 1.000000 .
O7 O 0.2542(6) 0.7324(3) -0.0685(4) 0.0733(13) Uani 1.000000 .
C2 C 0.2388(6) 0.6043(3) 0.3766(3) 0.0281(7) Uani 1.000000 .
C6 C 0.3625(6) 0.5689(4) 0.6453(4) 0.0297(7) Uani 1.000000 .
C11 C 0.9781(6) 1.0282(4) 0.4333(3) 0.0278(7) Uani 1.000000 .
C10 C 0.8593(6) 0.9083(4) 0.3094(3) 0.0254(7) Uani 1.000000 .
C8 C 0.1854(6) 0.4682(4) 0.4096(4) 0.0325(8) Uani 1.000000 .
C7 C 0.2475(6) 0.4512(4) 0.5427(4) 0.0334(8) Uani 1.000000 .
O2 O 0.0194(11) 0.5332(4) 0.1450(3) 0.126(3) Uani 1.000000 .
C1 C 0.1703(9) 0.6279(4) 0.2338(4) 0.0492(13) Uani 1.000000 .
H8 H 0.1077(6) 0.3891(4) 0.3412(4) 0.0390(10) Uiso 1.000000 R
H7 H 0.2124(6) 0.3606(4) 0.5640(4) 0.0401(10) Uiso 1.000000 R
H6 H 0.4040(6) 0.5570(4) 0.7353(4) 0.0356(9) Uiso 1.000000 R
H3 H 0.3919(6) 0.8120(3) 0.4576(3) 0.0292(8) Uiso 1.000000 R
H8a H -0.0932(10) 0.6464(8) 0.007(5) 0.0978(17) Uiso 1.000000 GR
H8b H -0.162(4) 0.716(4) -0.0925(7) 0.0978(17) Uiso 1.000000 GR
H7a H 0.293(9) 0.673(3) -0.0223(10) 0.110(2) Uiso 1.000000 GR
H7b H 0.355(6) 0.7662(12) -0.101(4) 0.110(2) Uiso 1.000000 GR
H11a H 0.8898(6) 1.0865(4) 0.4319(3) 0.0334(9) Uiso 1.000000 R
H11b H 1.1163(6) 1.0878(4) 0.4280(3) 0.0334(9) Uiso 1.000000 R
H10a H 0.7206(6) 0.8495(4) 0.3145(3) 0.0305(8) Uiso 1.000000 R
H10b H 0.9469(6) 0.8493(4) 0.3119(3) 0.0305(8) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Eu -0.00847 3.77655 24.62740 19.08860 13.76030 2.92270 2.38790 0.19420 13.75460
123.17400 2.57450008392
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O5 Eu1 O6 49.37(7) 2_675 2_675 ?
O5 Eu1 O6 114.60(7) 2_675 . ?
O5 Eu1 O6 112.46(7) 1_455 2_675 ?
O5 Eu1 O6 145.44(8) 1_455 . ?
O4 Eu1 O6 73.00(7) 2_676 2_675 ?
O4 Eu1 O6 74.93(7) 2_676 . ?
O4 Eu1 O5 78.17(7) 2_676 2_675 ?
O4 Eu1 O5 72.01(7) 2_676 1_455 ?
O3 Eu1 O6 120.29(8) 2_676 2_675 ?
O3 Eu1 O6 77.13(8) 2_676 . ?
O3 Eu1 O5 125.36(8) 2_676 2_675 ?
O3 Eu1 O5 74.96(8) 2_676 1_455 ?
O3 Eu1 O4 52.47(7) 2_676 2_676 ?
O1 Eu1 O6 145.79(10) . 2_675 ?
O1 Eu1 O6 90.23(10) . . ?
O1 Eu1 O5 150.40(9) . 2_675 ?
O1 Eu1 O5 101.09(10) . 1_455 ?
O1 Eu1 O4 126.12(8) . 2_676 ?
O1 Eu1 O3 73.87(9) . 2_676 ?
C9 Eu1 O6 24.75(7) 2_675 2_675 ?
C9 Eu1 O6 90.42(7) 2_675 . ?
C9 Eu1 O5 24.63(7) 2_675 2_675 ?
C9 Eu1 O5 90.37(8) 2_675 1_455 ?
C9 Eu1 O4 74.56(7) 2_675 2_676 ?
C9 Eu1 O3 127.04(8) 2_675 2_676 ?
C9 Eu1 O1 158.56(9) 2_675 . ?
C5 Eu1 O6 97.24(8) 2_676 2_675 ?
C5 Eu1 O6 74.31(8) 2_676 . ?
C5 Eu1 O5 102.55(8) 2_676 2_675 ?
C5 Eu1 O5 71.67(8) 2_676 1_455 ?
C5 Eu1 O4 26.77(8) 2_676 2_676 ?
C5 Eu1 O3 25.70(8) 2_676 2_676 ?
C5 Eu1 O1 99.46(9) 2_676 . ?
C5 Eu1 C9 101.34(8) 2_676 2_675 ?
O8 Eu1 O6 112.15(11) . 2_675 ?
O8 Eu1 O6 144.00(10) . . ?
O8 Eu1 O5 77.90(10) . 2_675 ?
O8 Eu1 O5 70.24(10) . 1_455 ?
O8 Eu1 O4 140.67(9) . 2_676 ?
O8 Eu1 O3 124.82(12) . 2_676 ?
O8 Eu1 O1 72.50(11) . . ?
O8 Eu1 C9 94.93(11) . 2_675 ?
O8 Eu1 C5 138.44(12) . 2_676 ?
O7 Eu1 O6 71.10(10) . 2_675 ?
O7 Eu1 O6 75.93(10) . . ?
O7 Eu1 O5 90.51(13) . 2_675 ?
O7 Eu1 O5 137.98(11) . 1_455 ?
O7 Eu1 O4 140.54(9) . 2_676 ?
O7 Eu1 O3 141.87(13) . 2_676 ?
O7 Eu1 O1 79.75(13) . . ?
O7 Eu1 C9 79.63(12) . 2_675 ?
O7 Eu1 C5 150.23(11) . 2_676 ?
O7 Eu1 O8 70.13(12) . . ?
H7a Eu1 O6 85.4(6) . 2_675 ?
H7a Eu1 O6 73.0(12) . . ?
H7a Eu1 O5 106.9(3) . 2_675 ?
H7a Eu1 O5 141.1(12) . 1_455 ?
H7a Eu1 O4 146.5(12) . 2_676 ?
H7a Eu1 O3 126.9(5) . 2_676 ?
H7a Eu1 O1 63.5(3) . . ?
H7a Eu1 C9 96.3(2) . 2_675 ?
H7a Eu1 C5 142.7(10) . 2_676 ?
H7a Eu1 O8 71.0(12) . . ?
H7a Eu1 O7 16.87(3) . . ?
H7b Eu1 O6 57.4(7) . 2_675 ?
H7b Eu1 O6 62.8(8) . . ?
H7b Eu1 O5 87.4(12) . 2_675 ?
H7b Eu1 O5 148.1(10) . 1_455 ?
H7b Eu1 O4 123.97(13) . 2_676 ?
H7b Eu1 O3 136.9(11) . 2_676 ?
H7b Eu1 O1 90.4(9) . . ?
H7b Eu1 C9 70.9(10) . 2_675 ?
H7b Eu1 C5 136.0(5) . 2_676 ?
H7b Eu1 O8 85.5(5) . . ?
H7b Eu1 O7 16.67(2) . . ?
H7b Eu1 H7a 27.98(3) . . ?
C9 O6 Eu1 94.27(17) . 2_675 ?
C9 O6 Eu1 150.3(2) . . ?
C9 O5 Eu1 97.85(17) . 2_675 ?
C9 O5 Eu1 140.7(2) . 1_655 ?
C5 O4 Eu1 91.65(19) . 2_676 ?
C5 O3 Eu1 95.55(19) . 2_676 ?
C1 O1 Eu1 148.4(3) . . ?
O6 C9 Eu1 60.98(15) . 2_675 ?
O5 C9 Eu1 57.52(15) . 2_675 ?
O5 C9 O6 118.5(3) . . ?
C10 C9 Eu1 176.6(2) . 2_675 ?
C10 C9 O6 120.7(3) . . ?
C10 C9 O5 120.8(3) . . ?
O4 C5 Eu1 61.58(16) . 2_676 ?
O3 C5 Eu1 58.75(16) . 2_676 ?
O3 C5 O4 120.3(3) . . ?
C4 C5 Eu1 178.7(2) . 2_676 ?
C4 C5 O4 119.3(3) . . ?
C4 C5 O3 120.4(3) . . ?
H8a O8 Eu1 109.5 . . ?
H8b O8 Eu1 109.1 . . ?
H8b O8 H8a 104.5 . . ?
C3 C4 C5 118.3(3) . . ?
C6 C4 C5 121.9(3) . . ?
C6 C4 C3 119.8(3) . . ?
C2 C3 C4 120.4(3) . . ?
H3 C3 C4 119.80(19) . . ?
H3 C3 C2 119.80(19) . . ?
H7a O7 Eu1 108.8 . . ?
H7b O7 Eu1 109.9 . . ?
H7b O7 H7a 104.5 . . ?
C8 C2 C3 119.5(3) . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 C8 122.0(3) . . ?
C7 C6 C4 119.9(3) . . ?
H6 C6 C4 120.0(2) . . ?
H6 C6 C7 120.0(2) . . ?
H11a C11 C10 109.14(19) . . ?
H11b C11 C10 109.14(19) . . ?
H11b C11 H11a 107.9 . . ?
C11 C10 C9 113.1(3) . . ?
H10a C10 C9 108.96(17) . . ?
H10a C10 C11 108.96(19) . . ?
H10b C10 C9 108.96(17) . . ?
H10b C10 C11 108.96(19) . . ?
H10b C10 H10a 107.8 . . ?
C7 C8 C2 120.2(3) . . ?
H8 C8 C2 119.9(2) . . ?
H8 C8 C7 119.9(2) . . ?
C8 C7 C6 120.3(3) . . ?
H7 C7 C6 119.9(2) . . ?
H7 C7 C8 119.9(2) . . ?
C2 C1 O1 116.5(3) . . ?
O2 C1 O1 123.4(4) . . ?
O2 C1 C2 119.7(4) . . ?
O7 H7a Eu1 54.32(9) . . ?
O7 H7b Eu1 53.41(6) . . ?
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
Eu1 O6 2.462(2) . ?
Eu1 O6 2.633(2) 2_675 ?
Eu1 O5 2.557(2) 2_675 ?
Eu1 O5 2.491(2) 1_455 ?
Eu1 O4 2.508(2) 2_676 ?
Eu1 O3 2.449(2) 2_676 ?
Eu1 O1 2.264(2) . ?
Eu1 C9 3.003(3) 2_675 ?
Eu1 C5 2.851(3) 2_676 ?
Eu1 O8 2.422(3) . ?
Eu1 O7 2.380(3) . ?
Eu1 H7a 2.773(3) . ?
Eu1 H7b 2.786(3) . ?
O6 C9 1.261(4) . ?
O5 C9 1.263(4) . ?
O4 C5 1.285(4) . ?
O3 C5 1.242(4) . ?
O1 C1 1.247(5) . ?
C9 C10 1.510(4) . ?
C5 C4 1.490(4) . ?
O8 H8a 0.8500 . ?
O8 H8b 0.8500 . ?
C4 C3 1.386(4) . ?
C4 C6 1.391(5) . ?
C3 C2 1.384(5) . ?
C3 H3 0.9300 . ?
O7 H7a 0.8500 . ?
O7 H7b 0.8500 . ?
C2 C8 1.400(5) . ?
C2 C1 1.491(5) . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C11 C11 1.530(6) 2_776 ?
C11 C10 1.537(5) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C8 C7 1.374(5) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
O2 C1 1.235(5) . ?
