A mechanochemically synthesized Schiff-base engineered 2D mixed-linker MOF for CO<sub>2</sub> capture and cationic dye removal.
Patel, Unnati; Parmar, Bhavesh; Singh, Manpreet; Dadhania, Abhishek; Suresh, Eringathodi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 11165–11176; doi:10.1039/d4dt00661e

data_7716328
_publ_section_title
;
 A mechanochemically synthesized Schiff-base engineered 2D mixed-linker
 MOF for CO<sub>2</sub> capture and cationic dye removal.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11165
_journal_page_last               11176
_journal_paper_doi               10.1039/d4dt00661e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C20 H14 Cd N4 O6'
_chemical_formula_weight         518.75
_chemical_name_common            CdlL1PHOH
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-02-10 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                104.788(10)
_cell_angle_beta                 92.695(11)
_cell_angle_gamma                104.240(10)
_cell_formula_units_Z            2
_cell_length_a                   9.259(3)
_cell_length_b                   10.309(4)
_cell_length_c                   12.640(4)
_cell_measurement_reflns_used    8998
_cell_measurement_temperature    158.(2)
_cell_measurement_theta_max      29.2110
_cell_measurement_theta_min      2.2851
_cell_volume                     1122.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      158.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28595
_diffrn_reflns_theta_full        29.83
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'MICRO FOCUS TUBE'
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.048
_refine_diff_density_max         1.124
_refine_diff_density_min         -1.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0315P)^2^+2.9469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                4606
_reflns_number_total             6116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00661e2.cif
_cod_data_source_block           UP30_ADES-7
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716328.cif.
;
_cod_original_cell_volume        1122.9(6)
_cod_database_code               7716328
_shelx_res_checksum              42933
_shelx_hkl_checksum              15960