Reversible phase transformations upon water uptake/removal in crystalline material of a bipodal N-donor ligand and evaluation of the stability of the hydrates formed
Chaudhary, Simran; Wiśniewski, Marek; Hoser, Anna; Maria Losus, Renny; Rafiński, Zbigniew; Dobrzańska, Liliana; CrystEngComm 27 (2025) 3891–3898; doi:10.1039/D5CE00130G

data_7250653
_publ_section_title
;
 Reversible phase transformations upon water uptake/removal in crystalline
 material of a bipodal N-donor ligand and evaluation of the stability of
 the hydrates formed
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3891
_journal_page_last               3898
_journal_paper_doi               10.1039/D5CE00130G
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C18 H18 N4 O'
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_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2024-11-05 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      5.3250
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_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
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_computing_publication_material  direct
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_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0317
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_diffrn_reflns_limit_l_min       -38
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_diffrn_reflns_theta_max         77.359
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1296
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_refine_diff_density_max         0.222
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     216
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0592P)^2^+0.8505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2827
_reflns_number_total             3187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00130g2.cif
_cod_data_source_block           3
_cod_database_code               7250653
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              67397
_shelx_hkl_checksum              29044