Crystal structure and supramolecular features of bis{ethyl 2-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate}trinitratolanthanum(III)
Halushchenko, Valeriia; Korovin, Oleksandr; Rusakova, Natalya; Dyakonenko, Viktoriya; Khomenko, Dmytro; Lampeka, Rostyslav; Smola, Serhii; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025005419

data_2023540
_publ_section_title
;
 Crystal structure and supramolecular features of bis{ethyl
 2-[1-methyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]acetate}trinitratolanthanum(III)
;
_journal_coeditor_code           OO2010
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025005419
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[La (N O3)3 (C12 H14 N4 O2)2]'
_chemical_formula_moiety         'C24 H28 La N11 O13'
_chemical_formula_sum            'C24 H28 La N11 O13'
_chemical_formula_weight         817.48
_chemical_name_systematic
;Bis{ethyl
2-[1-methyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazol-5-yl]acetate}trinitratolanthanum(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 122.360(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9094(15)
_cell_length_b                   9.0361(5)
_cell_length_c                   19.3753(13)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.31
_cell_volume                     3092.2(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25399
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.306
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.844
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0207P)^2^+5.1659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                3079
_reflns_number_total             3551
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oo2010.cif
_cod_data_source_block           I
_cod_database_code               2023540
_shelx_estimated_absorpt_t_min   0.755
_shelx_estimated_absorpt_t_max   0.892
_shelx_hkl_checksum              5299
_shelx_res_checksum              86743