A bifunctionalised Pb-based MOF for iodine capture and dye removal
Kamal, Samrah; Khalid, Mohd; Khan, M. Shahnawaz; Shahid, M.; Ahmad, Musheer; Dalton Transactions 52 (2023) 4501–4516; doi:10.1039/D3DT00237C

data_1568536
_publ_section_title
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 A bifunctionalised Pb-based MOF for iodine capture and dye removal
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              4501
_journal_page_last               4516
_journal_paper_doi               10.1039/D3DT00237C
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C18 H10 N5 O5 Pb'
_chemical_formula_sum            'C18 H10 N5 O5 Pb'
_chemical_formula_weight         583.528
_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             2021-09-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-15 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                99.275(1)
_cell_angle_beta                 93.184(1)
_cell_angle_gamma                96.722(1)
_cell_formula_units_Z            2
_cell_length_a                   8.2616(3)
_cell_length_b                   9.3161(4)
_cell_length_c                   10.9658(4)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.33
_cell_volume                     824.85(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_Laue_measured_fraction_max 0.9986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13350
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9986
_diffrn_reflns_theta_full        25.0476
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.01
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.277
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1581 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.6348.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_description       block
_exptl_crystal_F_000             545.000
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.8155
_refine_diff_density_min         -1.8816
_refine_diff_density_rms         0.2290
_refine_ls_d_res_high            0.8394
_refine_ls_d_res_low             6.7716
_refine_ls_goodness_of_fit_ref   1.0461
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0461
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2777
_reflns_number_total             2918
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt00237c2.cif
_cod_data_source_block           SM61_0m_a
_cod_database_code               1568536
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C2(H2), C12(H12), C11(H11), C10(H10), C17(H17), C18(H18),
 C6(H6), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'