#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:45:22 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063618.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_7063618
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 O8 Sm'
_chemical_formula_sum            'C11 H12 O8 Sm'
_chemical_formula_weight         422.58
_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             2022-07-21
_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                93.467(3)
_cell_angle_beta                 108.457(3)
_cell_angle_gamma                108.869(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9193(3)
_cell_length_b                   10.1654(3)
_cell_length_c                   10.5906(4)
_cell_measurement_reflns_used    12727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1890
_cell_measurement_theta_min      2.2850
_cell_volume                     657.53(5)
_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 0.9571
_diffrn_measured_fraction_theta_max 0.9571
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0270
_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            18875
_diffrn_reflns_theta_full        27.3573
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.500
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.1342
_exptl_crystal_description       plate
_exptl_crystal_F_000             408.4045
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         12.7336
_refine_diff_density_min         -2.2887
_refine_diff_density_rms         0.4660
_refine_ls_d_res_high            0.7733
_refine_ls_d_res_low             9.8791
_refine_ls_goodness_of_fit_ref   1.0291
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0291
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2781
_reflns_number_total             2853
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4nj05061d2.cif
_cod_data_source_block           I4
_cod_depositor_comments
'Adding full bibliography for 7063611--7063619.cif.'
_cod_database_code               7063618
_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:
 C3(H3), C6(H6), C8(H8), C7(H7)
;
_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
Sm1 Sm 0.24480(4) 0.91518(3) 0.07853(3) 0.0198(2) Uani 1.000000 .
O6 O 0.6396(8) 0.9789(5) 0.1190(5) 0.0263(10) Uani 1.000000 .
O5 O 0.9603(8) 0.9927(6) 0.1230(5) 0.0292(10) Uani 1.000000 .
O4 O 0.5884(8) 0.8197(5) 0.8441(5) 0.0271(10) Uani 1.000000 .
O3 O 0.5774(10) 0.9528(6) 0.6875(6) 0.0322(12) Uani 1.000000 .
C9 C 0.8171(10) 0.9619(6) 0.1771(6) 0.0189(12) Uani 1.000000 .
O1 O 0.2450(13) 0.7491(7) 0.2136(7) 0.052(2) Uani 1.000000 .
C5 C 0.5335(13) 0.8352(9) 0.7186(8) 0.0242(16) Uani 1.000000 .
C4 C 0.4140(12) 0.7053(8) 0.6128(7) 0.0265(15) Uani 1.000000 .
C3 C 0.3515(18) 0.7210(11) 0.4781(10) 0.028(2) Uani 1.000000 .
H3 H 0.3877(18) 0.8111(11) 0.4568(10) 0.034(2) Uiso 1.000000 R
C11 C 0.9804(16) 1.0284(10) 0.4338(8) 0.0295(18) Uani 1.000000 .
H11a H 0.8960(16) 1.0886(10) 0.4324(8) 0.035(2) Uiso 1.000000 R
H11b H 1.1197(16) 1.0857(10) 0.4293(8) 0.035(2) Uiso 1.000000 R
O8 O -0.1079(10) 0.7235(7) -0.0156(11) 0.077(3) Uani 1.000000 .
H8a H -0.097(5) 0.656(6) -0.061(12) 0.115(4) Uiso 1.000000 GR
H8b H -0.196(7) 0.751(5) -0.074(11) 0.115(4) Uiso 1.000000 GR
C10 C 0.8578(16) 0.9087(10) 0.3095(9) 0.0283(17) Uani 1.000000 .
H10a H 0.7188(16) 0.8517(10) 0.3146(9) 0.034(2) Uiso 1.000000 R
H10b H 0.9422(16) 0.8485(10) 0.3116(9) 0.034(2) Uiso 1.000000 R
C2 C 0.2367(15) 0.6048(8) 0.3756(8) 0.0355(19) Uani 1.000000 .
O7 O 0.2774(19) 0.7290(7) -0.0553(13) 0.101(5) Uani 1.000000 .
H7a H 0.24(3) 0.653(5) -0.024(11) 0.152(7) Uiso 1.000000 GR
H7b H 0.410(5) 0.749(9) -0.047(15) 0.152(7) Uiso 1.000000 GR
C6 C 0.3601(16) 0.5680(10) 0.6444(10) 0.0353(19) Uani 1.000000 .
H6 H 0.3998(16) 0.5557(10) 0.7341(10) 0.042(2) Uiso 1.000000 R
C8 C 0.1806(17) 0.4688(10) 0.4064(10) 0.038(2) Uani 1.000000 .
H8 H 0.0991(17) 0.3903(10) 0.3374(10) 0.045(2) Uiso 1.000000 R
C7 C 0.2470(15) 0.4516(8) 0.5399(9) 0.0355(18) Uani 1.000000 .
H7 H 0.2157(15) 0.3610(8) 0.5601(9) 0.043(2) Uiso 1.000000 R
C1 C 0.164(3) 0.6302(12) 0.2335(11) 0.062(4) Uani 1.000000 .
O2 O 0.008(3) 0.5341(11) 0.1442(11) 0.150(7) Uani 1.000000 .
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
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'
Sm 0.07511 3.72796 24.00420 19.42580 13.43960 2.89604 2.47274 0.19645 14.39960
128.00700 2.20963001251
'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 Sm1 O6 49.05(15) 2_675 2_675 ?
O5 Sm1 O6 113.06(15) 1_455 2_675 ?
O5 Sm1 O6 114.21(15) 2_675 . ?
O5 Sm1 O6 145.73(17) 1_455 . ?
O4 Sm1 O6 73.84(16) 2_676 2_675 ?
O4 Sm1 O6 74.65(16) 2_676 . ?
O4 Sm1 O5 72.68(16) 2_676 1_455 ?
O4 Sm1 O5 76.91(16) 2_676 2_675 ?
O3 Sm1 O6 120.95(18) 2_676 2_675 ?
O3 Sm1 O6 76.66(18) 2_676 . ?
O3 Sm1 O5 75.43(18) 2_676 1_455 ?
O3 Sm1 O5 124.17(18) 2_676 2_675 ?
O3 Sm1 O4 52.36(17) 2_676 2_676 ?
C9 Sm1 O6 90.48(15) 2_675 . ?
C9 Sm1 O6 24.61(16) 2_675 2_675 ?
C9 Sm1 O5 24.46(16) 2_675 2_675 ?
C9 Sm1 O5 90.56(16) 2_675 1_455 ?
C9 Sm1 O4 74.47(16) 2_675 2_676 ?
C9 Sm1 O3 126.82(18) 2_675 2_676 ?
O1 Sm1 O6 147.1(3) . 2_675 ?
O1 Sm1 O6 92.4(2) . . ?
O1 Sm1 O5 149.7(2) . 2_675 ?
O1 Sm1 O5 98.7(3) . 1_455 ?
O1 Sm1 O4 126.4(2) . 2_676 ?
O1 Sm1 O3 74.1(2) . 2_676 ?
O1 Sm1 C9 158.8(2) . 2_675 ?
C5 Sm1 O6 73.8(2) 2_676 . ?
C5 Sm1 O6 98.20(19) 2_676 2_675 ?
C5 Sm1 O5 101.6(2) 2_676 2_675 ?
C5 Sm1 O5 72.5(2) 2_676 1_455 ?
C5 Sm1 O4 27.0(2) 2_676 2_676 ?
C5 Sm1 O3 25.4(2) 2_676 2_676 ?
C5 Sm1 C9 101.5(2) 2_676 2_675 ?
C5 Sm1 O1 99.5(2) 2_676 . ?
O8 Sm1 O6 109.7(3) . 2_675 ?
O8 Sm1 O6 143.5(2) . . ?
O8 Sm1 O5 70.5(2) . 1_455 ?
O8 Sm1 O5 77.8(2) . 2_675 ?
O8 Sm1 O4 141.1(2) . 2_676 ?
O8 Sm1 O3 126.8(3) . 2_676 ?
O8 Sm1 C9 93.5(3) . 2_675 ?
O8 Sm1 O1 72.1(3) . . ?
O8 Sm1 C5 140.0(3) . 2_676 ?
O7 Sm1 O6 73.4(3) . . ?
O7 Sm1 O6 72.8(3) . 2_675 ?
O7 Sm1 O5 96.0(4) . 2_675 ?
O7 Sm1 O5 140.7(3) . 1_455 ?
O7 Sm1 O4 140.7(2) . 2_676 ?
O7 Sm1 O3 137.2(4) . 2_676 ?
O7 Sm1 C9 83.5(3) . 2_675 ?
O7 Sm1 O1 77.3(4) . . ?
O7 Sm1 C5 146.8(3) . 2_676 ?
O7 Sm1 O8 71.1(3) . . ?
C9 O6 Sm1 149.2(4) . . ?
C9 O6 Sm1 94.8(4) . 2_675 ?
C9 O5 Sm1 97.8(4) . 2_675 ?
C9 O5 Sm1 142.8(4) . 1_655 ?
C5 O4 Sm1 90.7(4) . 2_676 ?
C5 O3 Sm1 95.5(5) . 2_676 ?
O6 C9 Sm1 60.6(3) . 2_675 ?
O5 C9 Sm1 57.8(3) . 2_675 ?
O5 C9 O6 118.3(6) . . ?
C10 C9 Sm1 176.6(5) . 2_675 ?
C10 C9 O6 120.6(6) . . ?
C10 C9 O5 121.1(6) . . ?
C1 O1 Sm1 150.5(7) . . ?
O4 C5 Sm1 62.3(4) . 2_676 ?
O3 C5 Sm1 59.1(4) . 2_676 ?
O3 C5 O4 121.4(7) . . ?
C4 C5 Sm1 178.9(6) . 2_676 ?
C4 C5 O4 117.7(7) . . ?
C4 C5 O3 120.8(7) . . ?
C3 C4 C5 118.1(7) . . ?
C6 C4 C5 122.6(7) . . ?
C6 C4 C3 119.3(8) . . ?
H3 C3 C4 119.6(5) . . ?
C2 C3 C4 120.8(9) . . ?
C2 C3 H3 119.6(5) . . ?
H11b C11 H11a 107.9 . . ?
C10 C11 H11a 109.2(5) . . ?
C10 C11 H11b 109.2(5) . . ?
H8a O8 Sm1 109.5 . . ?
H8b O8 Sm1 108.9 . . ?
H8b O8 H8a 104.5 . . ?
C11 C10 C9 113.1(7) . . ?
H10a C10 C9 109.0(4) . . ?
H10a C10 C11 109.0(5) . . ?
H10b C10 C9 109.0(4) . . ?
H10b C10 C11 109.0(5) . . ?
H10b C10 H10a 107.8 . . ?
C8 C2 C3 120.1(8) . . ?
C1 C2 C3 117.8(8) . . ?
C1 C2 C8 122.0(8) . . ?
H7a O7 Sm1 109.9 . . ?
H7b O7 Sm1 109.5 . . ?
H7b O7 H7a 104.5 . . ?
H6 C6 C4 120.4(5) . . ?
C7 C6 C4 119.3(8) . . ?
C7 C6 H6 120.4(5) . . ?
H8 C8 C2 120.2(5) . . ?
C7 C8 C2 119.6(8) . . ?
C7 C8 H8 120.2(5) . . ?
C8 C7 C6 120.9(8) . . ?
H7 C7 C6 119.6(5) . . ?
H7 C7 C8 119.6(5) . . ?
C2 C1 O1 117.6(9) . . ?
O2 C1 O1 123.0(11) . . ?
O2 C1 C2 118.8(11) . . ?
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
Sm1 O6 2.479(5) . ?
Sm1 O6 2.637(5) 2_675 ?
Sm1 O5 2.575(5) 2_675 ?
Sm1 O5 2.503(5) 1_455 ?
Sm1 O4 2.528(5) 2_676 ?
Sm1 O3 2.461(6) 2_676 ?
Sm1 C9 3.016(6) 2_675 ?
Sm1 O1 2.278(6) . ?
Sm1 C5 2.854(8) 2_676 ?
Sm1 O8 2.428(6) . ?
Sm1 O7 2.407(7) . ?
O6 C9 1.260(8) . ?
O5 C9 1.260(8) . ?
O4 C5 1.296(9) . ?
O3 C5 1.228(10) . ?
C9 C10 1.509(10) . ?
O1 C1 1.219(13) . ?
C5 C4 1.487(10) . ?
C4 C3 1.389(13) . ?
C4 C6 1.413(12) . ?
C3 H3 0.9300 . ?
C3 C2 1.377(13) . ?
C11 C11 1.527(17) 2_776 ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.538(13) . ?
O8 H8a 0.8500 . ?
O8 H8b 0.8500 . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C2 C8 1.399(11) . ?
C2 C1 1.496(13) . ?
O7 H7a 0.8500 . ?
O7 H7b 0.8500 . ?
C6 H6 0.9300 . ?
C6 C7 1.390(14) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(13) . ?
C7 H7 0.9300 . ?
C1 O2 1.256(16) . ?
