Hexaiododiplatinate(ii) as a useful supramolecular synthon for halogen bond involving crystal engineering.
Eliseeva, Anastasiya A.; Ivanov, Daniil M.; Novikov, Alexander S.; Rozhkov, Anton V.; Kornyakov, Ilya V.; Dubovtsev, Alexey Yu; Kukushkin, Vadim Yu; Dalton transactions (Cambridge, England : 2003) 49 (2020) 356–367; doi:10.1039/c9dt04221k

data_7703144
_publ_section_title
;
 Hexaiododiplatinate(ii) as a useful supramolecular synthon for halogen
 bond involving crystal engineering.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              356
_journal_page_last               367
_journal_paper_doi               10.1039/c9dt04221k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'I3 Pt, C6 F4 I2, C16 H36 N'
_chemical_formula_sum            'C22 H36 F4 I5 N Pt'
_chemical_formula_weight         1220.11
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-05 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                81.698(4)
_cell_angle_beta                 85.055(3)
_cell_angle_gamma                77.612(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4019(3)
_cell_length_b                   9.4572(5)
_cell_length_c                   18.4950(7)
_cell_measurement_reflns_used    8447
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.1930
_cell_measurement_theta_min      3.3470
_cell_volume                     1586.78(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -99.00  -37.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  166.0000  114.0000 62

  2 omega   22.00   64.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000   60.0000 42

  3 omega  -42.00    9.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000  -90.0000 51

  4 omega   -4.00   64.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996   77.0000  -30.0000 68

  5 omega  -25.00   65.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000  150.0000 90

  6 omega  -17.00   97.00   1.0000    8.5400
omega____ theta____ kappa____ phi______ frames
    -       24.2996   19.0000   90.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0144348000
_diffrn_orient_matrix_UB_12      -0.0654233000
_diffrn_orient_matrix_UB_13      -0.0094475000
_diffrn_orient_matrix_UB_21      0.0044126000
_diffrn_orient_matrix_UB_22      -0.0316040000
_diffrn_orient_matrix_UB_23      0.0371363000
_diffrn_orient_matrix_UB_31      -0.0758803000
_diffrn_orient_matrix_UB_32      0.0267932000
_diffrn_orient_matrix_UB_33      0.0062182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14669
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_min         2.542
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0113P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7148
_reflns_number_total             8034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04221k2.cif
_cod_data_source_block           eaa033
_cod_database_code               7703144
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C44 H72 N2 Pt2 I10 F8'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H9A(0.02) H9B(0.02) H13A(0.017) H13B(0.017) H10A(0.025)
 H10B(0.025) H6A(0.029) H6B(0.029) H1A(0.019) H1B(0.019) H11A(0.026)
 H11B(0.026) H5A(0.02) H5B(0.02) H14A(0.02) H14B(0.02) H2A(0.022) H2B(0.022)
 H15A(0.022) H15B(0.022) H7A(0.042) H7B(0.042) H8A(0.065) H8B(0.065) H8C(0.065)
 H12A(0.064) H12B(0.064) H12C(0.064) H3A(0.028) H3B(0.028) H16A(0.042)
 H16B(0.042) H16C(0.042) H4A(0.042) H4B(0.042) H4C(0.042)
 Fixed X: H9A(0.8097) H9B(0.7861) H13A(0.4284) H13B(0.4819) H10A(0.6039)
 H10B(0.684) H6A(0.6593) H6B(0.6592) H1A(0.7533) H1B(0.7411) H11A(0.8198)
 H11B(0.9063) H5A(0.4436) H5B(0.4729) H14A(0.6011) H14B(0.6657) H2A(0.505)
 H2B(0.5391) H15A(0.3746) H15B(0.4425) H7A(0.5337) H7B(0.4133) H8A(0.3386)
 H8B(0.4763) H8C(0.3545) H12A(0.7937) H12B(0.6872) H12C(0.8534) H3A(0.7507)
 H3B(0.7021) H16A(0.6014) H16B(0.4402) H16C(0.5383) H4A(0.5336) H4B(0.6325)
 H4C(0.495)
 Fixed Y: H9A(0.4058) H9B(0.3124) H13A(0.5002) H13B(0.3442) H10A(0.2264)
 H10B(0.2854) H6A(0.5379) H6B(0.6771) H1A(0.6244) H1B(0.5453) H11A(0.0706)
 H11B(0.135) H5A(0.6289) H5B(0.4785) H14A(0.4501) H14B(0.2965) H2A(0.7002)
 H2B(0.7884) H15A(0.3772) H15B(0.2229) H7A(0.7285) H7B(0.6504) H8A(0.9031)
 H8B(0.9074) H8C(0.8298) H12A(0.0282) H12B(-0.0204) H12C(-0.0939) H3A(0.8334)
 H3B(0.758) H16A(0.1752) H16B(0.2141) H16C(0.3311) H4A(1.017) H4B(1.0156)
 H4C(0.9443)
 Fixed Z: H9A(0.1679) H9B(0.2432) H13A(0.2876) H13B(0.2644) H10A(0.1814)
 H10B(0.1088) H6A(0.0663) H6B(0.1035) H1A(0.2098) H1B(0.2897) H11A(0.2181)
 H11B(0.1494) H5A(0.1748) H5B(0.1447) H14A(0.3758) H14B(0.3503) H2A(0.3041)
 H2B(0.2281) H15A(0.409) H15B(0.3857) H7A(-0.0104) H7B(0.0308) H8A(0.0283)
 H8B(0.0694) H8C(0.1096) H12A(0.0726) H12B(0.1368) H12C(0.1358) H3A(0.277)
 H3B(0.3535) H16A(0.4808) H16B(0.5131) H16C(0.5034) H4A(0.2818) H4B(0.3461)
 H4C(0.3607)
;
_shelx_res_checksum              84464
_olex2_submission_special_instructions 'No special instructions were received'