Removal of organic dyes from aqueous solution using a novel pyrene appended Zn(ii)-based metal–organic framework and its photocatalytic properties
Gupta, Gajendra; Paul, Anup; Gupta, Ajay; Lee, Junseong; Lee, Chang Yeon; Dalton Transactions 53 (2024) 15732–15741; doi:10.1039/D4DT01869A

data_7716939
_publ_section_title
;
 Removal of organic dyes from aqueous solution using a novel pyrene
 appended Zn(ii)-based metal--organic framework and its photocatalytic
 properties
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              15732
_journal_page_last               15741
_journal_paper_doi               10.1039/D4DT01869A
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H32 F6 N4 Si Zn, 4(C H Cl3)'
_chemical_formula_sum            'C56 H36 Cl12 F6 N4 Si Zn'
_chemical_formula_weight         1397.75
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.0983(6)
_cell_length_b                   28.0983(6)
_cell_length_c                   14.9330(3)
_cell_measurement_reflns_used    7490
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.512
_cell_measurement_theta_min      2.895
_cell_volume                     11789.8(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3365
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            77527
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.731
_diffrn_reflns_theta_min         2.118
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0639 after correction.
The Ratio of minimum to maximum transmission is 0.6958.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2037
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1214P)^2^+62.6277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1088
_reflns_number_total             2815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01869a2.cif
_cod_data_source_block           lcy03-5_pl
_cod_depositor_comments          'Adding full bibliography for 7716939.cif.'
_cod_original_cell_volume        11789.8(6)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7716939
_shelxl_version_number           2014-3
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C17(H17)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C1(H1), C5(H5), C12(H12), C7(H7), C8(H8), C16(H16)
;
_shelx_res_checksum              70903
_shelx_hkl_checksum              46339
_olex2_submission_special_instructions 'No special instructions were received'