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_7703140
_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         '0.5(I6 Pt2), C16 H36 P'
_chemical_formula_sum            'C16 H36 I3 P Pt'
_chemical_formula_weight         835.21
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.7495(4)
_cell_length_b                   21.2482(3)
_cell_length_c                   15.7822(2)
_cell_measurement_reflns_used    13395
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      31.2910
_cell_measurement_theta_min      2.1200
_cell_volume                     9641.0(2)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.893
_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    -47.00  11.00   1.00   82.91    --  -23.36  77.00 120.00   58
  2  \w    -21.00  32.00   1.00   82.91    --  -23.36  77.00 -90.00   53
  3  \w     18.00  86.00   1.00   82.91    --   24.30  77.00 -30.00   68
  4  \w    -76.00 -49.00   1.00   82.91    --  -23.36-178.00-120.00   27
  5  \w     14.00  54.00   1.00   82.91    --   24.30  57.00 150.00   40
  6  \w    -24.00 -14.00   1.00   82.91    --  -23.36  57.00 -30.00   10
;
_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      -0.0238775000
_diffrn_orient_matrix_UB_12      -0.0078458000
_diffrn_orient_matrix_UB_13      -0.0040191000
_diffrn_orient_matrix_UB_21      0.0052728000
_diffrn_orient_matrix_UB_22      -0.0319109000
_diffrn_orient_matrix_UB_23      0.0090442000
_diffrn_orient_matrix_UB_31      -0.0032580000
_diffrn_orient_matrix_UB_32      0.0058865000
_diffrn_orient_matrix_UB_33      0.0438410000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.637
_diffrn_reflns_theta_min         1.756
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.726
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.928
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_description       prism
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.691
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         14496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+8.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12336
_reflns_number_total             14496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04221k2.cif
_cod_data_source_block           eaa036
_cod_database_code               7703140
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'P1 C16 I8 Pt2'
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.057
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.019) H2B(0.019) H26A(0.02) H26B(0.02) H28A(0.035)
 H28B(0.035) H28C(0.035) H27A(0.02) H27B(0.02) H3A(0.02) H3B(0.02) H13A(0.018)
 H13B(0.018) H1A(0.018) H1B(0.018) H9A(0.019) H9B(0.019) H25A(0.018)
 H25B(0.018) H5A(0.021) H5B(0.021) H4A(0.034) H4B(0.034) H4C(0.034) H30A(0.024)
 H30B(0.024) H21A(0.018) H21B(0.018) H14A(0.023) H14B(0.023) H29A(0.019)
 H29B(0.019) H10A(0.019) H10B(0.019) H18A(0.021) H18B(0.021) H11A(0.024)
 H11B(0.024) H23A(0.024) H23B(0.024) H19A(0.027) H19B(0.027) H20A(0.05)
 H20B(0.05) H20C(0.05) H31A(0.026) H31B(0.026) H22A(0.02) H22B(0.02) H16A(0.05)
 H16B(0.05) H16C(0.05) H17A(0.017) H17B(0.017) H15A(0.026) H15B(0.026)
 H6A(0.026) H6B(0.026) H12A(0.041) H12B(0.041) H12C(0.041) H32A(0.045)
 H32B(0.045) H32C(0.045) H24A(0.039) H24B(0.039) H24C(0.039) H7A(0.041)
 H7B(0.041) H8A(0.052) H8B(0.052) H8C(0.052)
 Fixed X: H2A(0.1184) H2B(0.1262) H26A(0.1632) H26B(0.1613) H28A(0.1195)
 H28B(0.1421) H28C(0.1208) H27A(0.2018) H27B(0.2027) H3A(0.3052) H3B(0.3131)
 H13A(0.4573) H13B(0.4653) H1A(0.3841) H1B(0.3881) H9A(0.4657) H9B(0.5157)
 H25A(0.2446) H25B(0.2457) H5A(0.4659) H5B(0.5133) H4A(0.2928) H4B(0.3023)
 H4C(0.2572) H30A(0.2978) H30B(0.3183) H21A(0.2149) H21B(0.2138) H14A(0.5444)
 H14B(0.5346) H29A(0.2864) H29B(0.3025) H10A(-0.0073) H10B(0.0444) H18A(0.1887)
 H18B(0.2337) H11A(0.5378) H11B(0.4862) H23A(0.1513) H23B(0.1478) H19A(0.1405)
 H19B(0.1746) H20A(0.1873) H20B(0.2248) H20C(0.1745) H31A(0.3797) H31B(0.3596)
 H22A(0.1355) H22B(0.1369) H16A(0.529) H16B(0.5314) H16C(0.4864) H17A(0.209)
 H17B(0.1634) H15A(0.5345) H15B(0.5766) H6A(0.4805) H6B(0.4324) H12A(0.5301)
 H12B(0.5207) H12C(0.478) H32A(0.3785) H32B(0.424) H32C(0.395) H24A(0.0774)
 H24B(0.072) H24C(0.0685) H7A(0.5177) H7B(0.4706) H8A(0.4819) H8B(0.4349)
 H8C(0.4807)
 Fixed Y: H2A(0.3179) H2B(0.3247) H26A(0.6534) H26B(0.6552) H28A(0.7559)
 H28B(0.8174) H28C(0.7635) H27A(0.7537) H27B(0.7519) H3A(0.2375) H3B(0.2448)
 H13A(0.2081) H13B(0.159) H1A(0.2842) H1B(0.2941) H9A(0.2664) H9B(0.2617)
 H25A(0.6524) H25B(0.6484) H5A(0.3448) H5B(0.3335) H4A(0.1287) H4B(0.1347)
 H4C(0.1668) H30A(0.536) H30B(0.5929) H21A(0.5393) H21B(0.4727) H14A(0.2048)
 H14B(0.2368) H29A(0.4778) H29B(0.5386) H10A(0.348) H10B(0.3446) H18A(0.433)
 H18B(0.4458) H11A(0.1865) H11B(0.1909) H23A(0.4997) H23B(0.4357) H19A(0.4497)
 H19B(0.391) H20A(0.5121) H20B(0.4568) H20C(0.4488) H31A(0.5312) H31B(0.4701)
 H22A(0.4935) H22B(0.5582) H16A(0.1649) H16B(0.0903) H16C(0.1287) H17A(0.5514)
 H17B(0.5388) H15A(0.1035) H15B(0.1407) H6A(0.3806) H6B(0.3907) H12A(0.076)
 H12B(0.0962) H12C(0.0799) H32A(0.5118) H32B(0.5132) H32C(0.5764) H24A(0.4536)
 H24B(0.5204) H24C(0.4568) H7A(0.4517) H7B(0.4605) H8A(0.5454) H8B(0.5085)
 H8C(0.4972)
 Fixed Z: H2A(0.2144) H2B(0.3145) H26A(0.4964) H26B(0.5978) H28A(0.4951)
 H28B(0.5368) H28C(0.596) H27A(0.5965) H27B(0.4951) H3A(0.3045) H3B(0.2046)
 H13A(0.4161) H13B(0.3407) H1A(0.3327) H1B(0.2328) H9A(0.1415) H9B(0.185)
 H25A(0.6018) H25B(0.5008) H5A(0.3786) H5B(0.3279) H4A(0.2878) H4B(0.1882)
 H4C(0.229) H30A(0.6899) H30B(0.6349) H21A(0.4147) H21B(0.4611) H14A(0.3281)
 H14B(0.4182) H29A(0.5603) H29B(0.5086) H10A(0.2005) H10B(0.1629) H18A(0.6206)
 H18B(0.6777) H11A(0.0682) H11B(0.0305) H23A(0.3263) H23B(0.3793) H19A(0.7413)
 H19B(0.7539) H20A(0.8287) H20B(0.8366) H20C(0.8787) H31A(0.6917) H31B(0.6454)
 H22A(0.5057) H22B(0.4533) H16A(0.5497) H16B(0.5364) H16C(0.5062) H17A(0.7005)
 H17B(0.645) H15A(0.3898) H15B(0.4331) H6A(0.2054) H6B(0.2546) H12A(0.0816)
 H12B(-0.0146) H12C(0.0464) H32A(0.513) H32B(0.5714) H32C(0.5559) H24A(0.308)
 H24B(0.354) H24C(0.408) H7A(0.2967) H7B(0.3493) H8A(0.254) H8B(0.2317)
 H8C(0.1761)
;
_shelx_res_checksum              77123
_olex2_date_sample_data_collection 2018-06-21
_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 2.542
_oxdiff_exptl_absorpt_empirical_full_min 0.688