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_7703142
_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, C25 H22 P'
_chemical_formula_sum            'C25 H22 I3 P Pt'
_chemical_formula_weight         929.18
_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     dual
_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                78.523(2)
_cell_angle_beta                 82.570(2)
_cell_angle_gamma                65.606(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6718(3)
_cell_length_b                   10.0466(3)
_cell_length_c                   14.9176(3)
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.5720
_cell_measurement_theta_min      2.9710
_cell_volume                     1291.92(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -16.00  34.00   0.50    0.20    --   41.35 -81.00 -67.00  100
  2  \w     40.00  65.00   0.50    0.20    --   41.35 -81.00 -67.00   50
  3  \w     43.00  88.00   0.50    1.00    --  101.00 -81.00 -67.00   90
  4  \w     91.00 126.00   0.50    1.00    --  101.00 -81.00 -67.00   70
  5  \w    -52.00 -25.00   0.50    0.20    --  -41.35  81.00  55.00   54
  6  \w    -17.00  17.00   0.50    0.20    --  -41.35  81.00  55.00   68
  7  \w    -53.00 -28.00   0.50    0.20    --  -41.35 -54.00-120.00   50
  8  \w    -58.00  10.00   0.50    0.20    --  -41.35  54.00-180.00  136
  9  \w    -55.00  21.00   0.50    0.20    --  -41.35  43.00 120.00  152
 10  \w    -56.00   9.00   0.50    0.20    --  -41.35  65.00  30.00  130
 11  \w    -89.00 -62.00   0.50    0.20    --  -41.35 -54.00-120.00   54
 12  \w    -91.00 -33.00   0.50    0.20    --  -41.35 -32.00-120.00  116
 13  \w     40.00  66.00   0.50    0.20    --   41.35-138.00-180.00   52
 14  \w     47.00  95.00   0.50    0.20    --   41.35  32.00-120.00   96
 15  \w     86.00 111.00   0.50    0.20    --   41.35  21.00-150.00   50
 16  \w     33.00 102.00   0.50    0.20    --   41.35  43.00 150.00  138
 17  \w     45.00  70.00   0.50    0.20    --   41.35 -89.00   0.00   50
 18  \w     15.00  63.00   0.50    0.20    --   41.35 -77.00-180.00   96
 19  \w     40.00  85.00   0.50    0.20    --   41.35-138.00 -60.00   90
 20  \w     67.00 104.00   0.50    0.20    --   41.35  54.00   0.00   74
 21  \w    -19.00   6.00   0.50    0.20    --   41.35 -77.00-180.00   50
 22  \w     42.00  67.00   0.50    0.20    --   41.35  21.00-150.00   50
 23  \w     20.00  46.00   0.50    0.20    --   41.35-138.00-120.00   52
 24  \w    -25.00  10.00   0.50    0.20    --   41.35 -89.00   0.00   70
 25  \w     35.00  62.00   0.50    0.20    --   41.35  54.00   0.00   54
 26  \w     68.00  96.00   0.50    0.20    --   41.35-138.00-120.00   56
 27  \w     96.00 134.00   0.50    1.00    --  101.00  77.00  30.00   76
 28  \w     86.00 123.00   0.50    1.00    --  101.00-133.00 -60.00   74
 29  \w     85.00 133.00   0.50    1.00    --  101.00  77.00  90.00   96
 30  \w     40.00  66.00   0.50    1.00    --  101.00-133.00 -60.00   52
 31  \w     38.00 104.00   0.50    1.00    --  101.00-133.00 120.00  132
 32  \w     45.00  71.00   0.50    1.00    --  101.00-111.00-150.00   52
 33  \w    103.00 143.00   0.50    1.00    --  101.00  33.00  30.00   80
 34  \w     86.00 111.00   0.50    1.00    --  101.00  59.00-120.00   50
 35  \w     35.00 108.00   0.50    1.00    --  101.00-111.00 -60.00  146
 36  \w     41.00 107.00   0.50    1.00    --  101.00 -33.00 120.00  132
 37  \w     92.00 149.00   0.50    1.00    --  101.00  25.00 -30.00  114
 38  \w     39.00 113.00   0.50    1.00    --  101.00 -42.00  60.00  148
 39  \w     84.00 109.00   0.50    1.00    --  101.00 -33.00 -30.00   50
 40  \w     53.00  79.00   0.50    1.00    --  101.00 -33.00 -30.00   52
 41  \w    111.00 149.00   0.50    1.00    --  101.00  33.00-150.00   76
 42  \w     40.00 123.00   0.50    1.00    --  101.00 -87.00 120.00  166
 43  \w     92.00 152.00   0.50    1.00    --  101.00  25.00 -90.00  120
 44  \w     45.00 109.00   0.50    1.00    --  101.00 -59.00 -60.00  128
 45  \w     56.00 114.00   0.50    1.00    --  101.00 -59.00 150.00  116
 46  \w     41.00 124.00   0.50    1.00    --  101.00-133.00 150.00  166
 47  \w     69.00 110.00   0.50    1.00    --  101.00-133.00-150.00   82
 48  \w    101.00 131.00   0.50    1.00    --  101.00  17.00 150.00   60
 49  \w    122.00 151.00   0.50    1.00    --  101.00  33.00-180.00   58
 50  \w     81.00 108.00   0.50    1.00    --  101.00-111.00   0.00   54
 51  \w     40.00  78.00   0.50    1.00    --  101.00 -42.00-120.00   76
 52  \w     39.00 106.00   0.50    1.00    --  101.00 -33.00 -90.00  134
 53  \w     94.00 157.00   0.50    1.00    --  101.00  50.00 150.00  126
 54  \w     80.00 150.00   0.50    1.00    --  101.00  81.00  55.00  140
 55  \w     37.00  62.00   0.50    0.20    --   41.35  77.00  30.00   50
 56  \w    -30.00  -5.00   0.50    0.20    --    8.00 108.00  56.83   50
 57  \w    -25.00   0.00   0.50    0.20    --   16.00 114.00 -92.53   50
 58  \w    -40.00 -15.00   0.50    0.20    --   24.00 150.00  79.67   50
 59  \w     -3.00  22.00   0.50    0.20    --   28.00  96.00 -65.58   50
 60  \w     -3.00  22.00   0.50    0.20    --   28.00  96.00-175.77   50
 61  \w     -4.00  21.00   0.50    0.20    --   28.00  97.00 137.94   50
 62  \w      2.00  27.00   0.50    0.20    --   32.00  91.00  46.36   50
 63  \w      9.00  34.00   0.50    0.20    --   36.00  84.00  96.93   50
 64  \w      9.00  34.00   0.50    0.20    --   36.00  85.00 150.00   50
 65  \w     14.00  39.00   0.50    0.20    --   40.00  82.00  14.72   50
 66  \w     20.00  46.00   0.50    0.20    --   41.35  77.00-180.00   52
 67  \w     19.00  28.00   0.50    0.20    --   41.35  77.00-150.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0401282000
_diffrn_orient_matrix_UB_12      -0.0630620000
_diffrn_orient_matrix_UB_13      -0.0904278000
_diffrn_orient_matrix_UB_21      0.1693007000
_diffrn_orient_matrix_UB_22      -0.0371423000
_diffrn_orient_matrix_UB_23      0.0093240000
_diffrn_orient_matrix_UB_31      0.0200451000
_diffrn_orient_matrix_UB_32      -0.1541071000
_diffrn_orient_matrix_UB_33      0.0535869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.955
_diffrn_reflns_theta_min         3.027
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    38.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4418
_reflns_number_total             4887
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04221k2.cif
_cod_data_source_block           eaa029
_cod_database_code               7703142
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'P2 Pt2 I6 C20 N1'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     70.93
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H21(0.03) H8(0.03) H6(0.024) H3(0.03) H17(0.033) H14(0.028)
 H9(0.033) H4(0.03) H2(0.026) H25(0.029) H18(0.026) H5(0.029) H24(0.034)
 H12(0.031) H15(0.038) H22(0.035) H16(0.034) H10(0.035) H23(0.033) H19A(0.025)
 H19B(0.025) H11(0.036)
 Fixed X: H21(0.0042) H8(0.1138) H6(0.3617) H3(0.8436) H17(0.4239) H14(0.322)
 H9(0.1051) H4(0.7953) H2(0.6454) H25(0.2445) H18(0.4092) H5(0.5569)
 H24(0.2207) H12(0.5343) H15(0.3335) H22(-0.0223) H16(0.3811) H10(0.3084)
 H23(0.0921) H19A(0.1412) H19B(0.068) H11(0.5244)
 Fixed Y: H21(0.6168) H8(0.6614) H6(0.8371) H3(0.4997) H17(0.3131) H14(0.2733)
 H9(0.5821) H4(0.7488) H2(0.4213) H25(0.869) H18(0.4989) H5(0.9155) H24(0.9034)
 H12(0.3416) H15(0.0887) H22(0.6521) H16(0.1095) H10(0.3836) H23(0.7887)
 H19A(0.7983) H19B(0.6821) H11(0.264)
 Fixed Z: H21(0.4226) H8(0.1122) H6(0.1946) H3(0.2809) H17(0.5612) H14(0.2735)
 H9(-0.0225) H4(0.2334) H2(0.2913) H25(0.3576) H18(0.4383) H5(0.1898)
 H24(0.5082) H12(0.1495) H15(0.3978) H22(0.5727) H16(0.5417) H10(-0.0692)
 H23(0.6176) H19A(0.2344) H19B(0.2644) H11(0.0147)
;
_shelx_res_checksum              27067
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.873
_oxdiff_exptl_absorpt_empirical_full_min 0.607