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_7703143
_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         'I6 Pt2, C2 I4, 2(C16 H36 P)'
_chemical_formula_sum            'C34 H72 I10 P2 Pt2'
_chemical_formula_weight         2202.03
_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
_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                84.641(2)
_cell_angle_beta                 87.252(2)
_cell_angle_gamma                89.297(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6311(3)
_cell_length_b                   11.7665(3)
_cell_length_c                   22.2710(5)
_cell_measurement_reflns_used    18862
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6150
_cell_measurement_theta_min      3.1170
_cell_volume                     2770.45(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_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    -60.00   8.00   1.00   20.00    --  -22.40 -77.00 120.00   68
  2  \w    -65.00 -28.00   1.00   20.00    --  -22.40 102.00 -26.00   37
  3  \w     27.00  59.00   1.00   20.00    --   23.34 -99.00 -90.00   32
  4  \w     -9.00  18.00   1.00   20.00    --   23.34 -99.00 -90.00   27
  5  \w    -42.00  40.00   1.00   20.00    --   23.34 -57.00-150.00   82
  6  \w      2.00  93.00   1.00   20.00    --   23.34  77.00  60.00   91
  7  \w    -50.00  64.00   1.00   20.00    --   23.34 -19.00 -90.00  114
  8  \w    -99.00 -43.00   1.00   20.00    --  -22.40 178.00  60.00   56
  9  \w     -7.00  56.00   1.00   20.00    --   23.34  77.00 -30.00   63
 10  \w    -17.00  91.00   1.00   20.00    --   23.34  19.00  30.00  108
 11  \w      2.00  92.00   1.00   20.00    --   23.34  57.00-120.00   90
 12  \w    -25.00  65.00   1.00   20.00    --   23.34 -99.00  90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0656986000
_diffrn_orient_matrix_UB_12      -0.0055955000
_diffrn_orient_matrix_UB_13      -0.0063099000
_diffrn_orient_matrix_UB_21      0.0115675000
_diffrn_orient_matrix_UB_22      0.0114303000
_diffrn_orient_matrix_UB_23      0.0299485000
_diffrn_orient_matrix_UB_31      -0.0034409000
_diffrn_orient_matrix_UB_32      -0.0591955000
_diffrn_orient_matrix_UB_33      0.0094233000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47428
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.579
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.695
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.640
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.052
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         12715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0135P)^2^+6.3800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11251
_reflns_number_total             12715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04221k2.cif
_cod_data_source_block           eaa053
_cod_database_code               7703143
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C68  H144  I20  P4  Pt4  '
_shelx_estimated_absorpt_t_max   0.606
_shelx_estimated_absorpt_t_min   0.111
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H5A(0.02) H5B(0.02) H3A(0.022) H3B(0.022) H25A(0.019) H25B(0.019)
 H27A(0.026) H27B(0.026) H2A(0.024) H2B(0.024) H17A(0.019) H17B(0.019)
 H29A(0.022) H29B(0.022) H6A(0.022) H6B(0.022) H21A(0.019) H21B(0.019)
 H26A(0.021) H26B(0.021) H22A(0.024) H22B(0.024) H7A(0.027) H7B(0.027)
 H30A(0.023) H30B(0.023) H1A(0.021) H1B(0.021) H18A(0.021) H18B(0.021)
 H9A(0.021) H9B(0.021) H13A(0.023) H13B(0.023) H31A(0.029) H31B(0.029)
 H4A(0.04) H4B(0.04) H4C(0.04) H19A(0.026) H19B(0.026) H11A(0.027) H11B(0.027)
 H8A(0.035) H8B(0.035) H8C(0.035) H32A(0.047) H32B(0.047) H32C(0.047)
 H23A(0.027) H23B(0.027) H12A(0.045) H12B(0.045) H12C(0.045) H24A(0.038)
 H24B(0.038) H24C(0.038) H10A(0.024) H10B(0.024) H16A(0.06) H16B(0.06)
 H16C(0.06) H20A(0.053) H20B(0.053) H20C(0.053) H14A(0.045) H14B(0.045)
 H28A(0.043) H28B(0.043) H28C(0.043) H15A(0.102) H15B(0.102)
 Fixed X: H5A(0.2114) H5B(0.3297) H3A(0.462) H3B(0.3927) H25A(0.7863)
 H25B(0.8913) H27A(0.6063) H27B(0.7303) H2A(0.5298) H2B(0.4483) H17A(0.6954)
 H17B(0.7878) H29A(1.0325) H29B(1.0289) H6A(0.1987) H6B(0.0806) H21A(0.9166)
 H21B(0.9849) H26A(0.7516) H26B(0.6476) H22A(1.0785) H22B(1.1534) H7A(0.2225)
 H7B(0.1042) H30A(0.8568) H30B(0.8486) H1A(0.2651) H1B(0.353) H18A(0.6178)
 H18B(0.7227) H9A(0.5) H9B(0.4489) H13A(0.0845) H13B(0.1481) H31A(1.0472)
 H31B(1.0568) H4A(0.5898) H4B(0.5887) H4C(0.6585) H19A(0.5295) H19B(0.624)
 H11A(0.6001) H11B(0.5172) H8A(-0.0318) H8B(0.0846) H8C(0.0467) H32A(0.8684)
 H32B(0.8816) H32C(0.9884) H23A(1.2279) H23B(1.0885) H12A(0.5323) H12B(0.595)
 H12C(0.445) H24A(1.2057) H24B(1.2262) H24C(1.0882) H10A(0.332) H10B(0.4023)
 H16A(0.1019) H16B(0.2461) H16C(0.1925) H20A(0.5288) H20B(0.4333) H20C(0.4263)
 H14A(0.2103) H14B(0.0788) H28A(0.6381) H28B(0.515) H28C(0.5489) H15A(0.2099)
 H15B(0.3159)
 Fixed Y: H5A(0.0233) H5B(-0.0103) H3A(0.2691) H3B(0.1501) H25A(0.5966)
 H25B(0.536) H27A(0.3964) H27B(0.3764) H2A(0.2) H2B(0.0875) H17A(0.7913)
 H17B(0.8957) H29A(0.6487) H29B(0.784) H6A(0.0075) H6B(0.0323) H21A(0.7818)
 H21B(0.8663) H26A(0.524) H26B(0.597) H22A(0.6385) H22B(0.7451) H7A(-0.1767)
 H7B(-0.1518) H30A(0.7701) H30B(0.6355) H1A(0.2183) H1B(0.3142) H18A(0.9347)
 H18B(0.8918) H9A(0.1601) H9B(0.2825) H13A(0.2384) H13B(0.2488) H31A(0.6092)
 H31B(0.7439) H4A(0.1495) H4B(0.0538) H4C(0.1724) H19A(0.7442) H19B(0.7186)
 H11A(0.1675) H11B(0.1399) H8A(-0.1463) H8B(-0.1588) H8C(-0.2633) H32A(0.6032)
 H32B(0.7373) H32C(0.651) H23A(0.7049) H23B(0.7168) H12A(0.3595) H12B(0.3257)
 H12C(0.3327) H24A(0.8822) H24B(0.9027) H24C(0.9138) H10A(0.1876) H10B(0.0712)
 H16A(0.481) H16B(0.4967) H16C(0.3718) H20A(0.8694) H20B(0.8928) H20C(0.7756)
 H14A(0.411) H14B(0.4241) H28A(0.4761) H28B(0.5011) H28C(0.3731) H15A(0.5442)
 H15B(0.449)
 Fixed Z: H5A(0.831) H5B(0.8706) H3A(0.6825) H3B(0.6791) H25A(0.5605)
 H25B(0.6016) H27A(0.6623) H27B(0.6211) H2A(0.7807) H2B(0.7772) H17A(0.6655)
 H17B(0.6466) H29A(0.676) H29B(0.6779) H6A(0.9605) H6B(0.9191) H21A(0.5152)
 H21B(0.5552) H26A(0.6867) H26B(0.65) H22A(0.5498) H22B(0.5697) H7A(0.9256)
 H7B(0.8842) H30A(0.7484) H30B(0.7438) H1A(0.7636) H1B(0.7854) H18A(0.5902)
 H18B(0.5436) H9A(0.8926) H9B(0.9082) H13A(0.8727) H13B(0.9354) H31A(0.7877)
 H31B(0.7917) H4A(0.6263) H4B(0.6823) H4C(0.6864) H19A(0.5975) H19B(0.5421)
 H11A(0.9922) H11B(1.0535) H8A(0.9702) H8B(1.0133) H8C(0.977) H32A(0.8562)
 H32B(0.8612) H32C(0.8863) H23A(0.4721) H23B(0.4482) H12A(0.987) H12B(1.0502)
 H12C(1.0471) H24A(0.4166) H24B(0.4855) H24C(0.4597) H10A(0.9955) H10B(0.9815)
 H16A(0.9904) H16B(1.0052) H16C(0.9998) H20A(0.4808) H20B(0.5361) H20C(0.5053)
 H14A(0.837) H14B(0.873) H28A(0.5375) H28B(0.5786) H28C(0.5643) H15A(0.9019)
 H15B(0.9129)
;
_shelx_res_checksum              98716
_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 1.585
_oxdiff_exptl_absorpt_empirical_full_min 0.668