Structural properties of the chelating agent 2,6-bis(1-(3-hydroxypropyl)-1,2,3-triazol-4-yl)pyridine: a combined XRD and DFT structural study
Colombo Dugoni, Greta; Baggioli, Alberto; Famulari, Antonino; Sacchetti, Alessandro; Martí-Rujas, Javier; Mariani, Mario; Macerata, Elena; Mossini, Eros; Mele, Andrea; RSC Advances 10 (2020) 19629–19635; doi:10.1039/D0RA04142D

data_7240579
_publ_section_title
;
 Structural properties of the chelating agent
 2,6-bis(1-(3-hydroxypropyl)-1,2,3-triazol-4-yl)pyridine: a combined XRD
 and DFT structural study
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              19629
_journal_page_last               19635
_journal_paper_doi               10.1039/D0RA04142D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C15 H19 N7 O2'
_chemical_formula_weight         329.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-14 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.985(3)
_cell_length_b                   7.6989(10)
_cell_length_c                   21.093(4)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.88
_cell_measurement_theta_min      4.19
_cell_volume                     3245.4(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9258
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        66.072
_diffrn_reflns_theta_max         66.072
_diffrn_reflns_theta_min         4.192
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.784
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0600P)^2^+0.3901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2372
_reflns_number_total             2746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra04142d2.cif
_cod_data_source_block           PTD
_cod_depositor_comments          'Adding full bibliography for 7240579.cif.'
_cod_original_cell_volume        3245.3(9)
_cod_database_code               7240579
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.891
_shelx_res_checksum              47668