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_7703146
_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, C24 H20 P'
_chemical_formula_sum            'C24 H20 I3 P Pt'
_chemical_formula_weight         915.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-05-24
_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                90
_cell_angle_beta                 106.717(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8781(2)
_cell_length_b                   14.4085(2)
_cell_length_c                   13.9717(3)
_cell_measurement_reflns_used    11967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9030
_cell_measurement_theta_min      3.2070
_cell_volume                     2482.94(8)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details
;
  1 omega  -91.00  -62.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058 -178.0000   90.0000 29

  2 omega  -91.00   -6.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  -38.0000   60.0000 85

  3 omega  -40.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996    0.0000  -90.0000 131

  4 omega  -11.00   15.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058   57.0000  120.0000 26

  5 omega  -34.00   34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000  150.0000 68

  6 omega  -15.00   60.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   19.0000    0.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0188602000
_diffrn_orient_matrix_UB_12      0.0370603000
_diffrn_orient_matrix_UB_13      0.0239501000
_diffrn_orient_matrix_UB_21      0.0225653000
_diffrn_orient_matrix_UB_22      -0.0217269000
_diffrn_orient_matrix_UB_23      0.0469653000
_diffrn_orient_matrix_UB_31      0.0494059000
_diffrn_orient_matrix_UB_32      0.0240636000
_diffrn_orient_matrix_UB_33      0.0053950000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.389
_diffrn_reflns_theta_min         2.548
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84439
_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            green
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0107P)^2^+1.6399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6647
_reflns_number_total             7399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04221k2.cif
_cod_data_source_block           8310-9382-eaa08
_cod_database_code               7703146
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C48 H40 P2 Pt2 I6'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H21(0.018) H20(0.017) H14(0.021) H22(0.02) H4(0.021) H2(0.019)
 H24(0.016) H3(0.022) H5(0.019) H23(0.019) H18(0.026) H15(0.025) H11(0.027)
 H17(0.032) H6(0.018) H10(0.023) H16(0.027) H12(0.02) H9(0.021) H8(0.018)
 Fixed X: H21(0.4281) H20(0.3765) H14(0.1317) H22(0.4246) H4(0.6845) H2(0.533)
 H24(0.3227) H3(0.6877) H5(0.5276) H23(0.3678) H18(0.2757) H15(0.0044)
 H11(0.0427) H17(0.1477) H6(0.3735) H10(0.1596) H16(0.0161) H12(0.1077)
 H9(0.3445) H8(0.4105)
 Fixed Y: H21(0.1473) H20(0.2084) H14(0.2892) H22(0.24) H4(0.3999) H2(0.3109)
 H24(0.4577) H3(0.3184) H5(0.4727) H23(0.3931) H18(0.3131) H15(0.1905)
 H11(0.6167) H17(0.2127) H6(0.4701) H10(0.7415) H16(0.1483) H12(0.4669)
 H9(0.7176) H8(0.5676)
 Fixed Z: H21(-0.1402) H20(-0.0068) H14(-0.0724) H22(-0.2763) H4(0.3657)
 H2(0.088) H24(-0.1461) H3(0.2241) H5(0.3737) H23(-0.2822) H18(0.2236) H15(-
 0.0401) H11(-0.0725) H17(0.2546) H6(0.2374) H10(-0.0314) H16(0.1226) H12(-
 0.0377) H9(0.0392) H8(0.0735)
;
_shelx_res_checksum              7325
_olex2_submission_special_instructions 'No special instructions were received'