Platinum(II) complex with 4-nitro-<i>N</i>-(pyridin-2-ylmethylidene)aniline: synthesis, characterization, crystal structure and antioxidant activity
Khalaj, Mehdi; Olyaei, Abolfazl; Sadeghpour, Mahdieh; Lalegani, Arash; Lipkowski, Janusz; Lough, Alan J.; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S205322962001308X

data_2022262
_publ_section_title
;
 Platinum(II) complex with
 4-nitro-<i>N</i>-(pyridin-2-ylmethylidene)aniline: synthesis,
 characterization, crystal structure and antioxidant activity
;
_journal_coeditor_code           DV3003
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962001308X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Pt Cl2 (C12 H9 N3 O2)], 0.5C2 H3 N'
_chemical_formula_moiety         'C12 H9 Cl2 N3 O2 Pt, 0.5(C2 H3 N)'
_chemical_formula_sum            'C13 H10.5 Cl2 N3.5 O2 Pt'
_chemical_formula_weight         513.74
_chemical_name_systematic
'Dichlorido[(<i>E</i>)-4-nitro-<i>N</i>-(pyridin-2-ylmethylidene)aniline]platinum(II) acetonitrile hemisolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.4469(2)
_cell_length_b                   27.9271(11)
_cell_length_c                   14.3092(5)
_cell_measurement_reflns_used    15181
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     2975.89(18)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 2002)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material  SHELXL
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      147(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15181
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.831
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.798
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.777
_refine_diff_density_min         -0.811
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1041 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.030(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0106P)^2^+24.5578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                2830
_reflns_number_total             3418
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dv3003sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C13 H10.50 Cl2 N3.50 O2 Pt'
_cod_database_code               2022262
_shelx_estimated_absorpt_t_min   0.441
_shelx_estimated_absorpt_t_max   0.591
_shelx_hkl_checksum              85848
_shelx_res_checksum              71017
_cod_database_fobs_code 2022262