Moisture-induced single-crystal-to-powder structural transformation in cadmium coordination compounds containing an electron-deficient ligand: coordinated solvent exchange and retention of dimension
Ebrahimi, Bahare; Notash, Behrouz; CrystEngComm 27 (2025) 5889–5900; doi:10.1039/D5CE00648A

data_7250776
_publ_section_title
;
 Moisture-induced single-crystal-to-powder structural transformation in
 cadmium coordination compounds containing an electron-deficient ligand:
 coordinated solvent exchange and retention of dimension
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5889
_journal_page_last               5900
_journal_paper_doi               10.1039/D5CE00648A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C28 H28 Cd Cl2 N12 O10'
_chemical_formula_sum            'C28 H28 Cd Cl2 N12 O10'
_chemical_formula_weight         875.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-25 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4220(17)
_cell_length_b                   15.067(3)
_cell_length_c                   13.735(3)
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      2.018
_cell_volume                     1725.3(6)
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.990
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
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_exptl_transmission_factor_min   0.846
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1446P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2131
_reflns_number_total             3029
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00648a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7250776--7250778.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250776
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              83162