#------------------------------------------------------------------------------
#$Date: 2023-06-29 18:47:10 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/27/2022789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022789
loop_
_publ_author_name
'Zagidullin, Karim A.'
'Novikov, Anton P.'
'Zelenina, Daria A.'
'Grigoriev, Mikhail S.'
'German, Konstantin E.'
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 bis(caffeinium) hexachloridoplatinum(IV) in comparison with some related
 compounds
;
_journal_coeditor_code           ZV2027
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023005157
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '(C8 H11 N4 O2)2 [Pt Cl6]'
_chemical_formula_moiety         ' 2(C8 H11 N4 O2 +), Cl6 Pt 2-'
_chemical_formula_sum            'C16 H22 Cl6 N8 O4 Pt'
_chemical_formula_weight         798.20
_chemical_name_common
;
Bis(caffeinium) hexachloridoplatinum(IV)
;
_chemical_name_systematic
;
Bis(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-9-ium)
hexachloridoplatinum(IV)
;
_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 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                95.784(2)
_cell_angle_beta                 91.525(2)
_cell_angle_gamma                112.4720(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8800(2)
_cell_length_b                   8.1542(2)
_cell_length_c                   10.5374(3)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.804
_cell_measurement_theta_min      3.061
_cell_volume                     620.92(3)
_computing_cell_refinement
;
SAINT v7.68A (Bruker, 2013)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT v7.68A (Bruker, 2013)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker Kappa APEXII area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9764
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         3.527
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    6.338
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0220
_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/[σ²(Fo²)+(0.0171P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                3573
_reflns_number_total             3616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zv2027sup1.cif
_cod_data_source_block           I
_cod_database_code               2022789
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.395
_shelx_estimated_absorpt_t_max   0.884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.000000 0.000000 0.000000 0.02050(4) Uani d 1 . .
Cl Cl1 -0.04784(10) 0.01026(9) 0.21599(5) 0.03560(15) Uani d 1 . .
Cl Cl2 0.30304(9) 0.03978(10) 0.04685(6) 0.03557(14) Uani d 1 . .
Cl Cl3 0.08989(10) 0.30803(8) 0.01376(6) 0.03532(14) Uani d 1 . .
O O1 0.5394(3) 0.1187(3) 0.3683(2) 0.0474(5) Uani d 1 . .
O O2 0.1510(3) 0.4010(3) 0.4685(2) 0.0517(6) Uani d 1 . .
N N1 0.5642(3) 0.6187(3) 0.1713(2) 0.0340(5) Uani d 1 . .
H H1 0.656(3) 0.646(4) 0.126(3) 0.053(10) Uiso d 1 . .
N N2 0.3378(3) 0.6487(3) 0.2696(2) 0.0317(5) Uani d 1 . .
N N3 0.5758(3) 0.3628(3) 0.2700(2) 0.0296(5) Uani d 1 . .
N N4 0.3502(3) 0.2641(3) 0.42037(19) 0.0289(5) Uani d 1 . .
C C1 0.3648(4) 0.5055(3) 0.3126(2) 0.0271(5) Uani d 1 . .
C C2 0.5073(4) 0.4880(3) 0.2510(2) 0.0269(5) Uani d 1 . .
C C3 0.4589(4) 0.7135(4) 0.1859(3) 0.0378(7) Uani d 1 . .
H H3 0.475(4) 0.812(4) 0.150(3) 0.046(9) Uiso d 1 . .
C C4 0.1984(5) 0.7171(4) 0.3115(3) 0.0485(8) Uani d 1 . .
H H4A 0.127241 0.645910 0.373253 0.058 Uiso calc 0.38(4) . .
H H4B 0.258237 0.838989 0.349513 0.058 Uiso calc 0.38(4) . .
H H4C 0.118735 0.711220 0.239191 0.058 Uiso calc 0.38(4) . .
H H4D 0.208901 0.818169 0.268052 0.058 Uiso calc 0.62(4) . .
H H4E 0.077905 0.625090 0.291792 0.058 Uiso calc 0.62(4) . .
H H4F 0.217407 0.752859 0.402113 0.058 Uiso calc 0.62(4) . .
C C5 0.7299(4) 0.3460(4) 0.2023(3) 0.0461(8) Uani d 1 . .
H H5A 0.817041 0.334293 0.262454 0.097(9) Uiso calc 1 . .
H H5B 0.788825 0.450488 0.160388 0.097(9) Uiso calc 1 . .
H H5C 0.684455 0.242150 0.139850 0.097(9) Uiso calc 1 . .
C C6 0.2746(4) 0.3915(3) 0.4059(2) 0.0306(5) Uani d 1 . .
C C7 0.2650(4) 0.1360(4) 0.5105(3) 0.0387(7) Uani d 1 . .
H H7A 0.226895 0.194389 0.581227 0.051(5) Uiso calc 1 . .
H H7B 0.352395 0.090814 0.541266 0.051(5) Uiso calc 1 . .
H H7C 0.159753 0.038818 0.468151 0.051(5) Uiso calc 1 . .
C C8 0.4901(4) 0.2398(4) 0.3536(2) 0.0312(6) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Pt1 Cl1 2 . 180.0 ?
Cl1 Pt1 Cl2 . . 89.97(2) y
Cl1 Pt1 Cl2 . 2 90.03(2) ?
Cl1 Pt1 Cl2 2 . 90.03(2) y
Cl1 Pt1 Cl2 2 2 89.97(2) ?
Cl1 Pt1 Cl3 . 2 89.93(2) ?
Cl1 Pt1 Cl3 . . 90.07(2) y
Cl1 Pt1 Cl3 2 . 89.93(2) y
Cl1 Pt1 Cl3 2 2 90.07(2) ?
Cl2 Pt1 Cl2 . 2 180.0 ?
Cl2 Pt1 Cl3 2 . 90.52(3) ?
Cl2 Pt1 Cl3 . . 89.48(3) ?
Cl2 Pt1 Cl3 2 2 89.48(3) y
Cl2 Pt1 Cl3 . 2 90.52(3) y
Cl3 Pt1 Cl3 2 . 180.0 ?
C2 N1 H1 . . 128(2) ?
C3 N1 H1 . . 124(2) ?
C3 N1 C2 . . 107.7(2) ?
C1 N2 C4 . . 125.7(2) ?
C3 N2 C1 . . 108.2(2) ?
C3 N2 C4 . . 126.1(2) ?
C2 N3 C5 . . 123.2(2) ?
C2 N3 C8 . . 117.9(2) ?
C8 N3 C5 . . 118.8(2) ?
C6 N4 C7 . . 116.2(2) ?
C8 N4 C6 . . 127.2(2) ?
C8 N4 C7 . . 116.5(2) ?
N2 C1 C6 . . 131.1(2) ?
C2 C1 N2 . . 106.9(2) ?
C2 C1 C6 . . 122.0(2) ?
N3 C2 N1 . . 128.6(2) ?
N3 C2 C1 . . 124.1(2) ?
C1 C2 N1 . . 107.3(2) ?
N1 C3 H3 . . 125(2) ?
N2 C3 N1 . . 109.9(2) ?
N2 C3 H3 . . 125(2) ?
N2 C4 H4A . . 109.5 ?
N2 C4 H4B . . 109.5 ?
N2 C4 H4C . . 109.5 ?
H4A C4 H4B . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
H4D C4 H4E . . 109.5 ?
H4D C4 H4F . . 109.5 ?
H4E C4 H4F . . 109.5 ?
N3 C5 H5A . . 109.5 ?
N3 C5 H5B . . 109.5 ?
N3 C5 H5C . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
O2 C6 N4 . . 122.2(2) ?
O2 C6 C1 . . 126.5(3) ?
N4 C6 C1 . . 111.2(2) ?
N4 C7 H7A . . 109.5 ?
N4 C7 H7B . . 109.5 ?
N4 C7 H7C . . 109.5 ?
H7A C7 H7B . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O1 C8 N3 . . 120.5(3) ?
O1 C8 N4 . . 122.1(2) ?
N4 C8 N3 . . 117.3(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 Cl1 2 2.3153(6) ?
Pt1 Cl1 . 2.3153(6) y
Pt1 Cl2 2 2.3161(6) ?
Pt1 Cl2 . 2.3161(6) y
Pt1 Cl3 . 2.3222(6) y
Pt1 Cl3 2 2.3222(6) ?
O1 C8 . 1.213(3) ?
O2 C6 . 1.213(3) ?
N1 H1 . 0.846(18) ?
N1 C2 . 1.370(3) ?
N1 C3 . 1.335(4) ?
N2 C1 . 1.380(3) ?
N2 C3 . 1.312(4) ?
N2 C4 . 1.469(4) ?
N3 C2 . 1.354(3) ?
N3 C5 . 1.468(3) ?
N3 C8 . 1.389(3) ?
N4 C6 . 1.399(3) ?
N4 C7 . 1.464(3) ?
N4 C8 . 1.389(3) ?
C1 C2 . 1.358(4) ?
C1 C6 . 1.433(3) ?
C3 H3 . 0.89(3) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C4 H4D . 0.9600 ?
C4 H4E . 0.9600 ?
C4 H4F . 0.9600 ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 Cl3 2_665 0.846(18) 2.454(19) 3.296(2) 174(3) yes
C3 H3 Cl2 2_665 0.89(3) 2.81(3) 3.455(3) 131(3) yes
C5 H5C Cl2 . 0.96 2.91 3.563(3) 126.6 yes
C7 H7B O1 2_656 0.96 2.44 3.346(4) 157.4 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 C1 C2 N1 . . . . -0.4(3) ?
N2 C1 C2 N3 . . . . 179.0(2) ?
N2 C1 C6 O2 . . . . -0.4(5) ?
N2 C1 C6 N4 . . . . -179.0(2) ?
C1 N2 C3 N1 . . . . 0.3(3) ?
C2 N1 C3 N2 . . . . -0.6(3) ?
C2 N3 C8 O1 . . . . 175.7(2) ?
C2 N3 C8 N4 . . . . -5.5(3) ?
C2 C1 C6 O2 . . . . 177.4(3) ?
C2 C1 C6 N4 . . . . -1.2(3) ?
C3 N1 C2 N3 . . . . -178.7(3) ?
C3 N1 C2 C1 . . . . 0.6(3) ?
C3 N2 C1 C2 . . . . 0.0(3) ?
C3 N2 C1 C6 . . . . 178.1(3) ?
C4 N2 C1 C2 . . . . -179.4(3) ?
C4 N2 C1 C6 . . . . -1.4(4) ?
C4 N2 C3 N1 . . . . 179.8(3) ?
C5 N3 C2 N1 . . . . -0.8(4) ?
C5 N3 C2 C1 . . . . 179.9(3) ?
C5 N3 C8 O1 . . . . -1.5(4) ?
C5 N3 C8 N4 . . . . 177.2(2) ?
C6 N4 C8 O1 . . . . -175.8(3) ?
C6 N4 C8 N3 . . . . 5.4(4) ?
C6 C1 C2 N1 . . . . -178.6(2) ?
C6 C1 C2 N3 . . . . 0.7(4) ?
C7 N4 C6 O2 . . . . 3.3(4) ?
C7 N4 C6 C1 . . . . -178.1(2) ?
C7 N4 C8 O1 . . . . 0.3(4) ?
C7 N4 C8 N3 . . . . -178.4(2) ?
C8 N3 C2 N1 . . . . -178.0(3) ?
C8 N3 C2 C1 . . . . 2.8(4) ?
C8 N4 C6 O2 . . . . 179.4(3) ?
C8 N4 C6 C1 . . . . -2.0(4) ?

_cod_database_fobs_code 2022789
