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_7703139
_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, C8 H20 N'
_chemical_formula_sum            'C8 H20 I3 N Pt'
_chemical_formula_weight         706.04
_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             2019-02-01
_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                72.104(6)
_cell_angle_beta                 84.070(6)
_cell_angle_gamma                67.482(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6373(4)
_cell_length_b                   8.8684(6)
_cell_length_c                   12.8220(9)
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.6810
_cell_measurement_theta_min      3.3220
_cell_volume                     763.31(9)
_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_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_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    -46.00  16.00   1.00    3.44    --  -14.18  77.00 -30.00   62
  2  \w    -15.00  99.00   1.00    3.44    --   16.06   0.00-120.00  114
  3  \w    -19.00  23.00   1.00    3.44    --  -14.18 -99.00-150.00   42
  4  \w      3.00  90.00   1.00    3.44    --   16.06  38.00 120.00   87
  5  \w     46.00  71.00   1.00    3.44    --   16.06 178.00   0.00   25
  6  \w    -92.00 -65.00   1.00    3.44    --  -14.18 178.00  90.00   27
  7  \w   -100.00 -75.00   1.00    3.44    --  -14.18 178.00  30.00   25
  8  \w    -18.00 -13.00   1.00    3.44    --  -14.18 -99.00 120.00    5
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0266676000
_diffrn_orient_matrix_UB_12      0.0188629000
_diffrn_orient_matrix_UB_13      -0.0557588000
_diffrn_orient_matrix_UB_21      -0.0564422000
_diffrn_orient_matrix_UB_22      0.0874975000
_diffrn_orient_matrix_UB_23      -0.0077342000
_diffrn_orient_matrix_UB_31      0.0788276000
_diffrn_orient_matrix_UB_32      0.0134272000
_diffrn_orient_matrix_UB_33      0.0145376000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7396
_diffrn_reflns_point_group_measured_fraction_full 0.998
_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         3.086
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.227
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.963
_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_colour_primary    brown
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.982
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.373
_refine_ls_extinction_coef       0.00044(11)
_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   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2823
_reflns_number_total             3495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04221k2.cif
_cod_data_source_block           eaa106
_cod_database_code               7703139
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Pt2 I6 C18 N2'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H6A(0.04) H6B(0.04) H6C(0.04) H7A(0.024) H7B(0.024) H3A(0.021)
 H3B(0.021) H1A(0.023) H1B(0.023) H5A(0.022) H5B(0.022) H8A(0.048) H8B(0.048)
 H8C(0.048) H4A(0.049) H4B(0.049) H4C(0.049) H2A(0.047) H2B(0.047) H2C(0.047)
 Fixed X: H6A(0.4657) H6B(0.3834) H6C(0.3215) H7A(0.0584) H7B(0.1788)
 H3A(0.2844) H3B(0.4127) H1A(-0.1102) H1B(0.045) H5A(0.0839) H5B(0.2265) H8A(-
 0.0841) H8B(-0.2041) H8C(-0.1307) H4A(0.3276) H4B(0.4517) H4C(0.525)
 H2A(0.0211) H2B(-0.1465) H2C(-0.169)
 Fixed Y: H6A(0.8337) H6B(1.0198) H6C(0.8779) H7A(0.6356) H7B(0.697)
 H3A(0.581) H3B(0.6311) H1A(0.9759) H1B(0.927) H5A(1.0477) H5B(1.0179)
 H8A(0.9532) H8B(0.8844) H8C(0.7942) H4A(0.7637) H4B(0.8193) H4C(0.632)
 H2A(0.6559) H2B(0.7176) H2C(0.8045)
 Fixed Z: H6A(0.6716) H6B(0.5924) H6C(0.5781) H7A(0.757) H7B(0.6589)
 H3A(0.8853) H3B(0.7882) H1A(0.8111) H1B(0.8991) H5A(0.663) H5B(0.7533)
 H8A(0.5954) H8B(0.6912) H8C(0.5988) H4A(0.9681) H4B(0.8698) H4C(0.948)
 H2A(0.9705) H2B(0.8874) H2C(0.9802)
;
_shelx_res_checksum              99199
_olex2_date_sample_data_collection 2018-11-06
_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 3.974
_oxdiff_exptl_absorpt_empirical_full_min 0.531