Experimental and theoretical investigation of the complexation of 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine by platinum(II) ion
Łakomska, Iwona; babinska, magdalena; Wojtczak, Andrzej; Kozakiewicz, Anna; Sitkowski, Jerzy; Jarzecki, Andrzej A.; New J. Chem. 41 (2017) 7775–7782; doi:10.1039/C7NJ01112A

data_7056351
_publ_section_title
;
 Experimental and theoretical investigation of the complexation of
 5-methyl-7-isobutyl-1,2,4-triazolo[1,5-a]pyrimidine by platinum(II) ion
;
_journal_issue                   15
_journal_name_full               'New J. Chem.'
_journal_page_first              7775
_journal_page_last               7782
_journal_paper_doi               10.1039/C7NJ01112A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C10 H14 N4'
_chemical_formula_sum            'C10 H14 N4'
_chemical_formula_weight         190.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-01-18 deposited with the CCDC.
2017-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.469(4)
_cell_length_b                   9.5060(10)
_cell_length_c                   19.520(6)
_cell_measurement_reflns_used    311
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3746
_cell_measurement_theta_min      2.0570
_cell_volume                     2128.2(10)
_computing_cell_refinement       'Rigaku OD CrysAlisPro 1.171.38.43'
_computing_data_collection       'Rigaku OD CrysAlisPro 1.171.38.43'
_computing_data_reduction        'Rigaku OD CrysAlisPro 1.171.38.43'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13683
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.444
_diffrn_reflns_theta_min         2.740
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_correction_T_min  0.9634
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Rigaku OD CrysAlis Pro'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       Needle
_exptl_crystal_F_000             816
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.712
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1266P)^2^+0.7140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2330
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1601
_reflns_number_total             2504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01112a1.cif
_cod_data_source_block           e997a
_cod_original_cell_volume        2128.1(10)
_cod_database_code               7056351
_shelx_estimated_absorpt_t_min   0.948
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2014-3
_shelx_res_checksum              56327