Binary solvent participation in crystals of a multi-aromatic 1,2,3-triazole
Filley, Jonathan; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024011915

data_2023331
_publ_section_title
;
 Binary solvent participation in crystals of a multi-aromatic
 1,2,3-triazole
;
_journal_coeditor_code           EV2012
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024011915
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C37 H38 N6 O8, 2C2 H3 N, 2H2 O'
_chemical_formula_moiety         'C37 H38 N6 O8, 2(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C41 H48 N8 O10'
_chemical_formula_weight         812.87
_chemical_name_systematic
'4-{[(4-{[1-({[(3,4-Dimethoxyphenyl)methyl](3-acetamidophenyl)carbamoyl}methyl)-1<i>H</i>-1,2,3-triazol-4-yl]methoxy}-3-methoxyphenyl)methyl]amino}benzoic acid--acetonitrile--water (1/2/2)'
_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   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_cell_angle_alpha                76.076(2)
_cell_angle_beta                 84.791(2)
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_cell_formula_units_Z            2
_cell_length_a                   9.1493(2)
_cell_length_b                   12.3058(3)
_cell_length_c                   20.1432(5)
_cell_measurement_reflns_used    15358
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      75.7890
_cell_measurement_theta_min      3.8050
_cell_volume                     2091.19(9)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2013/4</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 8.2603
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.438
_diffrn_reflns_theta_min         3.880
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro, Agilent, 2014)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0749P)^2^+0.6126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                7480
_reflns_number_total             8593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ev2012.cif
_cod_data_source_block           I
_cod_original_cell_volume        2091.19(10)
_cod_database_code               2023331
_shelx_hkl_checksum              96020
_shelx_res_checksum              74623
_shelxl_version_number           .2013