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_7246531
_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         'C19 H20 N2 O16 Pr2, C4 H6 N2'
_chemical_formula_sum            'C23 H26 N4 O16 Pr2'
_chemical_formula_weight         896.30
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.9740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.03960(10)
_cell_length_b                   26.7827(3)
_cell_length_c                   11.4830(2)
_cell_measurement_reflns_used    7683
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.31
_cell_volume                     1817.04(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53652
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.368
_diffrn_reflns_theta_min         1.813
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       .Block'
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.264
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+14.3701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3949
_reflns_number_total             4099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00099k2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7246530--7246534.cif.
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7246531
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              91899