Synthesis, crystal structure and Hirshfeld surface analysis of bis(caffeinium) hexachloridoplatinum(IV) in comparison with some related compounds
Zagidullin, Karim A.; Novikov, Anton P.; Zelenina, Daria A.; Grigoriev, Mikhail S.; German, Konstantin E.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023005157

data_2022789
_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-1<i>H</i>-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)
;
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_cell_angle_gamma                112.4720(10)
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_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)
;
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SAINT v7.68A (Bruker, 2013)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
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;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
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'Bruker Kappa APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
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_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
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7341
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_description       plate
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_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
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_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/[\s^2^(Fo^2^)+(0.0171P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                3573
_reflns_number_total             3616
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_shelx_estimated_absorpt_t_min   0.395
_shelx_estimated_absorpt_t_max   0.884
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_shelx_res_checksum              23147
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