Selective and efficient detection of Pb2+ in aqueous solution by lanthanoid-organic frameworks bearing pyridine-3,4-dicarboxylic acid and glutaric acid
ul Nisa, Zaib; Ashashi, Nargis Akhter; Singhaal, Richa; Ahmad, Musheer; Gomila, Rosa M.; Frontera, Antonio; Sheikh, Haq Nawaz; CrystEngComm 25 (2023) 2418–2440; doi:10.1039/D3CE00099K

data_7246534
_publ_section_title
;
 Selective and efficient detection of Pb2+ in aqueous solution by
 lanthanoid-organic frameworks bearing pyridine-3,4-dicarboxylic acid and
 glutaric acid
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2418
_journal_page_last               2440
_journal_paper_doi               10.1039/D3CE00099K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '0.5(C38 H40 N4 O32 Sm4)'
_chemical_formula_sum            'C19 H20 N2 O16 Sm2'
_chemical_formula_weight         833.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_Int_Tables_number      11
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.705(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.00619(14)
_cell_length_b                   26.6761(7)
_cell_length_c                   11.4263(3)
_cell_measurement_reflns_used    19568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2580
_cell_measurement_theta_min      1.9700
_cell_volume                     1792.67(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9511
_diffrn_measured_fraction_theta_max 0.9511
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -20.00  28.00   0.50    6.81    --  -11.09  37.00   0.00   96
  2  \w    -10.00  43.00   0.50    6.81    --   10.70  19.00  90.00  106
  3  \w     57.00  83.00   0.50    6.81    --   10.70  19.00  90.00   52
  4  \w     12.00  61.00   0.50    6.81    --   10.70-125.00 -60.00   98
  5  \w     12.00  61.00   0.50    6.81    --   10.70-125.00  30.00   98
  6  \w     12.00  61.00   0.50    6.81    --   10.70-125.00  90.00   98
  7  \w     12.00  61.00   0.50    6.81    --   10.70-125.00  60.00   98
  8  \w     12.00  61.00   0.50    6.81    --   10.70-125.00 150.00   98
  9  \w    -23.00  15.00   0.50    6.81    --  -11.09 -99.00  90.00   76
 10  \w    -22.00  23.00   0.50    6.81    --  -11.09 -99.00  30.00   90
 11  \w    -21.00   5.00   0.50    6.81    --  -11.09 -99.00 -60.00   52
 12  \w      2.00  53.00   0.50    6.81    --   10.70-111.00-149.00  102
 13  \w    -45.00   5.00   0.50    6.81    --   10.70 -19.00-150.00  100
 14  \w     -9.00  46.00   0.50    6.81    --   10.70 -99.00-150.00  110
 15  \w    -16.00  24.00   0.50    6.81    --  -11.09 -99.00-150.00   80
 16  \w    -62.00   5.00   0.50    6.81    --   10.70 -19.00  90.00  134
 17  \w    -62.00   5.00   0.50    6.81    --   10.70 -19.00 120.00  134
 18  \w    -56.00  21.00   0.50    6.81    --   10.70 -37.00  90.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26891
_diffrn_reflns_theta_full        27.4232
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.5433
_exptl_crystal_description       block
_exptl_crystal_F_000             800.8008
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.1715
_refine_diff_density_min         -2.4717
_refine_diff_density_rms         0.2535
_refine_ls_d_res_high            0.7716
_refine_ls_d_res_low             11.1887
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0235
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0573
_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/[\s^2^(Fo^2^)+(0.0000P)^2^+40.3023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1190
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3795
_reflns_number_total             3970
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00099k2.cif
_cod_data_source_block           S1
_cod_depositor_comments
'Adding full bibliography for 7246530--7246534.cif.'
_cod_original_cell_volume        1792.68(8)
_cod_database_code               7246534
_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:
 O7(H7a,H7b), O8(H8a,H8b)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C9(H9a,H9b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;