Crystal structure and Hirshfeld surface analysis of chlorido(2,6-dimethylphenyl isocyanide)[N′-(2,6-dimethylphenyl)-N-(pyridin-2-yl)carbamimidoyl]platinum(II)
Repina, Olga V.; Nevskaya, Elena Yu.; Kritchenkov, Ilya S.; Khrustalev, Victor N.; Novikov, Alexander S.; Tskhovrebov, Alexander G.; Shikhaliyev, Namiq Q.; Niyazova, Aytan A.; Akkurt, Mehmet; Bhattarai, Ajaya; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025005079

data_2023531
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 chlorido(2,6-dimethylphenyl
 isocyanide)[N&#x2032;-(2,6-dimethylphenyl)-N-(pyridin-2-yl)carbamimidoyl]platinum(II)
;
_journal_coeditor_code           TX2098
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025005079
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Pt (C14 H14 N3) Cl (C9 H9 N1)]'
_chemical_formula_moiety         'C23 H23 Cl N4 Pt'
_chemical_formula_sum            'C23 H23 Cl N4 Pt'
_chemical_formula_weight         585.99
_chemical_name_systematic
'Chlorido(2,6-dimethylphenyl isocyanide)[<i>N</i>'-(2,6-dimethylphenyl)-<i>N</i>-(pyridin-2-yl)carbamimidoyl]platinum(II)'
_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     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                104.5350(10)
_cell_angle_beta                 95.9220(10)
_cell_angle_gamma                90.2270(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7053(3)
_cell_length_b                   9.7010(3)
_cell_length_c                   15.0316(5)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.66
_cell_volume                     1081.31(6)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26083
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.599
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    6.628
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_correction_T_min  0.297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.840
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         7860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0282P)^2^+2.7164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                6973
_reflns_number_total             7860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2098.cif
_cod_data_source_block           I
_cod_database_code               2023531
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.557
_shelx_hkl_checksum              37671
_shelx_res_checksum              18437