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_7703141
_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, 2(C6 F3 I3), 2(C8 H20 N)'
_chemical_formula_sum            'C28 H40 F6 I12 N2 Pt2'
_chemical_formula_weight         2431.60
_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                103.355(2)
_cell_angle_beta                 95.542(2)
_cell_angle_gamma                97.711(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0752(3)
_cell_length_b                   14.0688(3)
_cell_length_c                   20.5122(4)
_cell_measurement_reflns_used    11605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6240
_cell_measurement_theta_min      2.8570
_cell_volume                     2502.88(11)
_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)'
_diffrn_ambient_environment      N~2~
_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    -11.00  16.00   0.50   10.87    --  -22.27 -99.00 -90.00   54
  2  \w    -24.00  16.00   0.50   10.87    --  -22.27 -99.00-150.00   80
  3  \w     70.00  99.00   0.50   10.87    --   23.36 178.00-150.00   58
  4  \w     50.00  94.00   0.50   10.87    --   23.36 178.00 -90.00   88
  5  \w      9.00  90.00   0.50   10.87    --   23.36  57.00 120.00  162
  6  \w    -47.00  57.00   0.50   10.87    --   23.36 -19.00 -60.00  208
  7  \w    -43.00  45.00   0.50   10.87    --   23.36 -57.00-120.00  176
  8  \w     10.00  52.00   0.50   10.87    --   23.36 -77.00   0.00   84
;
_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      0.0299044000
_diffrn_orient_matrix_UB_12      -0.0404484000
_diffrn_orient_matrix_UB_13      0.0082432000
_diffrn_orient_matrix_UB_21      -0.0018581000
_diffrn_orient_matrix_UB_22      -0.0222635000
_diffrn_orient_matrix_UB_23      -0.0348839000
_diffrn_orient_matrix_UB_31      0.0737146000
_diffrn_orient_matrix_UB_32      0.0250071000
_diffrn_orient_matrix_UB_33      0.0008976000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0461
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23042
_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         2.701
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    13.029
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.227
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.833
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.000147(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0173P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10425
_reflns_number_total             11490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04221k2.cif
_cod_data_source_block           eaa122_clear
_cod_database_code               7703141
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C56  F12  I24  N4  Pt4  '
_shelx_estimated_absorpt_t_max   0.393
_shelx_estimated_absorpt_t_min   0.099
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H15A(0.021) H15B(0.021) H11A(0.025) H11B(0.025) H14A(0.034)
 H14B(0.034) H14C(0.034) H1A(0.021) H1B(0.021) H13A(0.02) H13B(0.02) H7A(0.026)
 H7B(0.026) H5A(0.022) H5B(0.022) H4A(0.04) H4B(0.04) H4C(0.04) H3A(0.023)
 H3B(0.023) H12A(0.046) H12B(0.046) H12C(0.046) H2A(0.037) H2B(0.037)
 H2C(0.037) H16A(0.03) H16B(0.03) H16C(0.03) H9A(0.023) H9B(0.023) H6A(0.04)
 H6B(0.04) H6C(0.04) H8A(0.043) H8B(0.043) H8C(0.043) H10A(0.037) H10B(0.037)
 H10C(0.037)
 Fixed X: H15A(-0.0094) H15B(0.0492) H11A(0.1027) H11B(0.0537) H14A(0.1539)
 H14B(0.0614) H14C(0.0474) H1A(0.1517) H1B(0.194) H13A(0.3192) H13B(0.2957)
 H7A(0.3278) H7B(0.3945) H5A(0.0287) H5B(0.0855) H4A(0.4559) H4B(0.3653)
 H4C(0.2771) H3A(0.4791) H3B(0.3935) H12A(0.1964) H12B(0.3014) H12C(0.3254)
 H2A(0.4495) H2B(0.398) H2C(0.3418) H16A(0.1554) H16B(0.0317) H16C(0.1998)
 H9A(0.4184) H9B(0.3826) H6A(0.0105) H6B(0.1272) H6C(0.187) H8A(0.097)
 H8B(0.1584) H8C(0.2274) H10A(0.277) H10B(0.4174) H10C(0.2524)
 Fixed Y: H15A(0.7031) H15B(0.8002) H11A(0.8888) H11B(0.7945) H14A(0.5548)
 H14B(0.6445) H14C(0.5802) H1A(0.84) H1B(0.8903) H13A(0.7001) H13B(0.6418)
 H7A(0.6273) H7B(0.7236) H5A(0.7039) H5B(0.7484) H4A(0.8417) H4B(0.9042)
 H4C(0.815) H3A(0.7918) H3B(0.7026) H12A(0.9098) H12B(0.829) H12C(0.9318)
 H2A(0.9245) H2B(0.8822) H2C(0.9798) H16A(0.6175) H16B(0.6549) H16C(0.714)
 H9A(0.8439) H9B(0.7777) H6A(0.5776) H6B(0.5587) H6C(0.6033) H8A(0.6192)
 H8B(0.7186) H8C(0.62) H10A(0.9609) H10B(0.9484) H10C(0.8959)
 Fixed Z: H15A(0.333) H15B(0.3926) H11A(0.3148) H11B(0.2523) H14A(0.2054)
 H14B(0.208) H14C(0.2628) H1A(1.0592) H1B(0.9998) H13A(0.2529) H13B(0.3103)
 H7A(1.007) H7B(1.066) H5A(0.9742) H5B(0.9144) H4A(0.8793) H4B(0.9325)
 H4C(0.8724) H3A(0.9798) H3B(0.9194) H12A(0.2124) H12B(0.2193) H12C(0.2754)
 H2A(1.0501) H2B(1.1118) H2C(1.098) H16A(0.3865) H16B(0.4325) H16C(0.4479)
 H9A(0.3449) H9B(0.3968) H6A(0.8752) H6B(0.9327) H6C(0.8733) H8A(1.0487)
 H8B(1.1062) H8C(1.1073) H10A(0.4015) H10B(0.4506) H10C(0.4553)
;
_shelx_res_checksum              70918
_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 2.578
_oxdiff_exptl_absorpt_empirical_full_min 0.555