Ethanol- and heat-mediated phase change from a kinetic (Z′ = 4) polymorph to a thermodynamic (Z′ = 1) polymorph for an N2,6-diaryl-1,3,5-triazine-2,4-diamine
Tan, Sang Loon; Tan, Yee Seng; Bin Shahari, Muhammad Syafiq; Junaid, Ahmad; Dolzhenko, Anton V.; Tiekink, Edward R. T.; CrystEngComm 25 (2023) 798–812; doi:10.1039/D2CE01548J

data_7246020
_publ_section_title
;
 Ethanol- and heat-mediated phase change from a kinetic (Z&#x2032; = 4)
 polymorph to a thermodynamic (Z&#x2032; = 1) polymorph for an
 N2,6-diaryl-1,3,5-triazine-2,4-diamine
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              798
_journal_page_last               812
_journal_paper_doi               10.1039/D2CE01548J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C19 H21 N5 O4'
_chemical_formula_sum            'C19 H21 N5 O4'
_chemical_formula_weight         383.41
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.6700(11)
_cell_angle_gamma                90
_cell_formula_units_Z            16
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_cell_length_b                   17.9816(2)
_cell_length_c                   22.5030(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3710
_cell_measurement_theta_min      4.0380
_cell_volume                     7234.95(15)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2017)'
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'ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       21
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+2.2905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10991
_reflns_number_total             12926
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7246020--7246021.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_res_checksum              90750
_shelx_hkl_checksum              12249