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_7250777
_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         'C16 H20 Cd Cl2 N6 O10, 2(C2 H4 O)'
_chemical_formula_sum            'C20 H28 Cd Cl2 N6 O12'
_chemical_formula_weight         727.79
_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_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                88.50(3)
_cell_angle_beta                 76.85(3)
_cell_angle_gamma                72.10(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6491(17)
_cell_length_b                   9.1342(18)
_cell_length_c                   9.5990(19)
_cell_measurement_reflns_used    2459
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.181
_cell_volume                     701.9(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0981
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5186
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.181
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       needle
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.860
_exptl_transmission_factor_min   0.652
_refine_diff_density_max         0.773
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0887P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2281
_reflns_number_total             2459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00648a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7250776--7250778.cif.'
_cod_database_code               7250777
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.652
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              68773