Fabrication of a Cd(ii) metal–organic framework as a dual functional material: efficient iodine capture and selective adsorption of a cationic dye
Vakil, Farhat; Ahmad, M. Shahwaz; Kumar, Manjeet; Ansari, Azaj; Shahid, M.; Ahmad, Musheer; CrystEngComm 25 (2023) 2280–2297; doi:10.1039/D3CE00048F

data_7246363
_publ_section_title
;
 Fabrication of a Cd(ii) metal--organic framework as a dual functional
 material: efficient iodine capture and selective adsorption of a cationic
 dye
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2280
_journal_page_last               2297
_journal_paper_doi               10.1039/D3CE00048F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C9 H11 Cd N4 O3'
_chemical_formula_sum            'C9 H11 Cd N4 O3'
_chemical_formula_weight         335.624
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-02-19 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9776(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1240(2)
_cell_length_b                   9.70051(18)
_cell_length_c                   9.58350(16)
_cell_measurement_reflns_used    1241
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.71
_cell_volume                     1305.90(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9699
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9699
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36710
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9699
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1618 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8459.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       block
_exptl_crystal_F_000             657.082
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.7257
_refine_diff_density_min         -0.5930
_refine_diff_density_rms         0.0804
_refine_ls_d_res_high            0.7712
_refine_ls_d_res_low             7.9802
_refine_ls_goodness_of_fit_ref   1.0476
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    17
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0476
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.7889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2475
_reflns_number_total             2896
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ce00048f2.cif
_cod_data_source_block           fv43
_cod_depositor_comments          'Adding full bibliography for 7246363.cif.'
_cod_original_cell_volume        1305.89(4)
_cod_database_code               7246363
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'