A Cd-based crystalline network material: catalytic properties and post-synthetic metal-ion metathesis with enhanced stability and gas sorption behaviour.
Das, Chhatan; Misra, Arunava; Mondal, Mohabul Alam; Mahata, Partha; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3235–3245; doi:10.1039/d4dt03287j

data_7717761
_publ_section_title
;
 A Cd-based crystalline network material: catalytic properties and
 post-synthetic metal-ion metathesis with enhanced stability and gas
 sorption behaviour.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3235
_journal_page_last               3245
_journal_paper_doi               10.1039/d4dt03287j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C46 H27 Cd1.5 F12 N2 O8'
_chemical_formula_weight         1132.29
_chemical_name_common            'Cadmium-Organic Compound'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-12-13 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.853(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   25.052(2)
_cell_length_c                   14.8240(13)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.249
_cell_measurement_theta_min      1.873
_cell_volume                     4480.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8-Quest photon counting detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            159264
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.249
_diffrn_reflns_theta_min         1.873
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       Block-shaped
_exptl_crystal_F_000             2244
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+3.2123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8552
_reflns_number_total             9966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03287j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7717761.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C46 H27 Cd1.50 F12 N2 O8'
_cod_database_code               7717761
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              67130