Crystal structure of bis{2-[5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine}palladium(II) bis(trifluoroacetate) trifluoroacetic acid disolvate
Zakharchenko, Borys V.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Bargan, Alexandra; Vassilyeva, Olga Yu.; Lampeka, Rostyslav D.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S205698902400392X

data_2023118
_publ_section_title
;
 Crystal structure of
 bis{2-[5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]pyridine}palladium(II)
 bis(trifluoroacetate) trifluoroacetic acid disolvate
;
_journal_coeditor_code           JW2005
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902400392X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
'[Pd (C16 H16 N4 O3)2] (C2 F3 O2)2, 2C2 H F3 O2'
_chemical_formula_moiety
'C32 H32 N8 O6 Pd 2+, 2(C2 F3 O2 -), 2(C2 H F3 O2)'
_chemical_formula_sum            'C40 H34 F12 N8 O14 Pd'
_chemical_formula_weight         1185.15
_chemical_name_systematic
'Bis{2-[5-(3,4,5-trimethoxyphenyl)-4<i>H</i>-1,2,4-triazol-3-yl]pyridine}palladium(II) bis(trifluoroacetate) trifluoroacetic acid disolvate'
_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   mixed
_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                93.384(4)
_cell_angle_beta                 98.121(3)
_cell_angle_gamma                94.090(4)
_cell_formula_units_Z            1
_cell_length_a                   8.6173(4)
_cell_length_b                   10.6265(6)
_cell_length_c                   13.1312(4)
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8300
_cell_measurement_theta_min      1.6200
_cell_volume                     1184.45(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9462
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.728
_diffrn_reflns_theta_min         1.926
_diffrn_standards_decay_%        ' '
_diffrn_standards_interval_count ' '
_diffrn_standards_interval_time  ' '
_diffrn_standards_number         ' '
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       irregular
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0395P)^2^+0.5877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0953
_reflns_number_gt                4615
_reflns_number_total             5010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jw2005.cif
_cod_data_source_block           I
_cod_original_cell_volume        1184.46(9)
_cod_database_code               2023118
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.861
_shelx_hkl_checksum              52414
_shelx_res_checksum              8377