Crystal structure and Hirshfeld surface analysis of dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-κN 4)pyridine-κN]palladium(II) dimethylformamide monosolvate
Dyakonenko, Viktoriya V.; Khomenko, Dmytro M.; Doroshchuk, Roman O.; Ivanova, Ganna V.; Lampeka, Rostyslav D.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024007801

data_2023237
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-\kN
 4)pyridine-\kN]palladium(II) dimethylformamide monosolvate
;
_journal_coeditor_code           EX2086
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024007801
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Pd Cl2 (C12 H14 N4)], C3 H7 N O'
_chemical_formula_moiety         'C12 H14 Cl2 N4 Pd, C3 H7 N O'
_chemical_formula_sum            'C15 H21 Cl2 N5 O Pd'
_chemical_formula_weight         464.67
_chemical_name_systematic
'Dichlorido[2-(3-cyclopentyl-1,2,4-triazol-5-yl-\k<i>N</i>^4^)pyridine-\k<i>N</i>]palladium(II) dimethylformamide monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/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                 96.358(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3964(8)
_cell_length_b                   20.2572(16)
_cell_length_c                   9.9822(7)
_cell_measurement_reflns_used    6028
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.26
_cell_measurement_theta_min      2.29
_cell_volume                     1888.4(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0461
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.011
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.938
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.2719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0925
_reflns_number_gt                3345
_reflns_number_total             4304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2086.cif
_cod_data_source_block           I
_cod_database_code               2023237
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.831
_shelx_hkl_checksum              57427
_shelx_res_checksum              61759