#------------------------------------------------------------------------------
#$Date: 2020-01-03 05:00:06 +0200 (Fri, 03 Jan 2020) $
#$Revision: 246460 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/31/7703146.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703146
loop_
_publ_author_name
'Eliseeva, Anastasiya A.'
'Ivanov, Daniil M.'
'Novikov, Alexander S.'
'Rozhkov, Anton V.'
'Kornyakov, Ilya V.'
'Dubovtsev, Alexey Yu'
'Kukushkin, Vadim Yu'
_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
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -91.00  -62.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058 -178.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  2 omega  -91.00   -6.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058  -38.0000   60.0000 85

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   91.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996    0.0000  -90.0000 131

#__ type_ start__ end____ width___ exp.time_
  4 omega  -11.00   15.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.2058   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000  150.0000 68

#__ type_ start__ end____ width___ exp.time_
  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       'ω 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/[σ²(Fo²)+(0.0107P)²+1.6399P] where P=(Fo²+2Fc²)/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 > 2σ(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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Pt1 Pt 0.90367(2) 0.49245(2) 0.58179(2) 0.01196(3) Uani 1 1 d .
I1 I 0.90304(2) 0.56606(2) 0.41087(2) 0.01446(4) Uani 1 1 d .
I2 I 0.71044(2) 0.55586(2) 0.56326(2) 0.01780(4) Uani 1 1 d .
I3 I 0.91673(2) 0.41928(2) 0.75500(2) 0.02501(5) Uani 1 1 d .
P1 P 0.31635(5) 0.38580(5) 0.04586(5) 0.01041(12) Uani 1 1 d .
C13 C 0.21759(19) 0.31078(19) 0.07311(19) 0.0130(5) Uani 1 1 d .
C21 C 0.4065(2) 0.20903(19) -0.14126(19) 0.0153(5) Uani 1 1 d .
H21 H 0.4281 0.1473 -0.1402 0.018 Uiso 1 1 calc R
C20 C 0.37663(19) 0.24580(19) -0.06101(19) 0.0141(5) Uani 1 1 d .
H20 H 0.3765 0.2084 -0.0068 0.017 Uiso 1 1 calc R
C14 C 0.1352(2) 0.2738(2) -0.0069(2) 0.0172(5) Uani 1 1 d .
H14 H 0.1317 0.2892 -0.0724 0.021 Uiso 1 1 calc R
C19 C 0.34671(19) 0.33945(18) -0.06216(18) 0.0109(5) Uani 1 1 d .
C22 C 0.4041(2) 0.2647(2) -0.22294(19) 0.0164(5) Uani 1 1 d .
H22 H 0.4246 0.2400 -0.2763 0.020 Uiso 1 1 calc R
C4 C 0.6225(2) 0.3969(2) 0.3115(2) 0.0175(6) Uani 1 1 d .
H4 H 0.6845 0.3999 0.3657 0.021 Uiso 1 1 calc R
C2 C 0.5319(2) 0.34392(19) 0.1449(2) 0.0154(5) Uani 1 1 d .
H2 H 0.5330 0.3109 0.0880 0.019 Uiso 1 1 calc R
C24 C 0.34322(19) 0.39571(19) -0.14505(19) 0.0135(5) Uani 1 1 d .
H24 H 0.3227 0.4577 -0.1461 0.016 Uiso 1 1 calc R
C3 C 0.6245(2) 0.3483(2) 0.2266(2) 0.0182(6) Uani 1 1 d .
H3 H 0.6877 0.3184 0.2241 0.022 Uiso 1 1 calc R
C5 C 0.5287(2) 0.44119(19) 0.31594(19) 0.0161(5) Uani 1 1 d .
H5 H 0.5276 0.4727 0.3737 0.019 Uiso 1 1 calc R
C23 C 0.3712(2) 0.3571(2) -0.22610(19) 0.0158(5) Uani 1 1 d .
H23 H 0.3678 0.3931 -0.2822 0.019 Uiso 1 1 calc R
C18 C 0.2218(2) 0.2880(2) 0.1706(2) 0.0219(6) Uani 1 1 d .
H18 H 0.2757 0.3131 0.2236 0.026 Uiso 1 1 calc R
C15 C 0.0597(2) 0.2144(2) 0.0126(2) 0.0211(6) Uani 1 1 d .
H15 H 0.0044 0.1905 -0.0401 0.025 Uiso 1 1 calc R
C11 C 0.1163(2) 0.6067(2) -0.0426(2) 0.0221(6) Uani 1 1 d .
H11 H 0.0427 0.6167 -0.0725 0.027 Uiso 1 1 calc R
C17 C 0.1453(2) 0.2276(2) 0.1892(2) 0.0268(7) Uani 1 1 d .
H17 H 0.1477 0.2127 0.2546 0.032 Uiso 1 1 calc R
C6 C 0.4359(2) 0.43899(19) 0.23478(19) 0.0147(5) Uani 1 1 d .
H6 H 0.3735 0.4701 0.2374 0.018 Uiso 1 1 calc R
C10 C 0.1865(2) 0.6814(2) -0.0187(2) 0.0189(6) Uani 1 1 d .
H10 H 0.1596 0.7415 -0.0314 0.023 Uiso 1 1 calc R
C16 C 0.0658(2) 0.1901(2) 0.1103(2) 0.0225(6) Uani 1 1 d .
H16 H 0.0161 0.1483 0.1226 0.027 Uiso 1 1 calc R
C12 C 0.1551(2) 0.5171(2) -0.0222(2) 0.0168(5) Uani 1 1 d .
H12 H 0.1077 0.4669 -0.0377 0.020 Uiso 1 1 calc R
C9 C 0.2974(2) 0.6673(2) 0.02429(19) 0.0171(5) Uani 1 1 d .
H9 H 0.3445 0.7176 0.0392 0.021 Uiso 1 1 calc R
C1 C 0.43781(19) 0.38930(18) 0.14911(18) 0.0122(5) Uani 1 1 d .
C7 C 0.2657(2) 0.50246(17) 0.02169(18) 0.0118(5) Uani 1 1 d .
C8 C 0.3367(2) 0.5776(2) 0.04459(19) 0.0153(5) Uani 1 1 d .
H8 H 0.4105 0.5676 0.0735 0.018 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
I1 Pt1 I1 85.347(6) 3_766 .
I2 Pt1 I1 90.869(6) . .
I2 Pt1 I1 176.216(7) . 3_766
I2 Pt1 I3 92.241(7) . .
I3 Pt1 I1 91.541(7) . 3_766
I3 Pt1 I1 176.617(7) . .
Pt1 I1 Pt1 94.652(6) 3_766 .
C13 P1 C19 107.11(12) . .
C13 P1 C1 110.69(12) . .
C13 P1 C7 111.26(12) . .
C19 P1 C1 109.62(11) . .
C19 P1 C7 110.17(12) . .
C1 P1 C7 107.99(12) . .
C14 C13 P1 118.6(2) . .
C18 C13 P1 121.5(2) . .
C18 C13 C14 119.9(2) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C22 C21 C20 119.8(3) . .
C21 C20 H20 120.1 . .
C21 C20 C19 119.7(2) . .
C19 C20 H20 120.1 . .
C13 C14 H14 120.3 . .
C15 C14 C13 119.5(3) . .
C15 C14 H14 120.3 . .
C20 C19 P1 118.32(19) . .
C20 C19 C24 120.6(2) . .
C24 C19 P1 121.1(2) . .
C21 C22 H22 119.6 . .
C21 C22 C23 120.8(2) . .
C23 C22 H22 119.6 . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C5 C4 C3 120.3(2) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C1 C2 C3 119.6(3) . .
C19 C24 H24 120.5 . .
C23 C24 C19 118.9(2) . .
C23 C24 H24 120.5 . .
C4 C3 C2 120.1(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C4 C5 H5 119.7 . .
C4 C5 C6 120.6(3) . .
C6 C5 H5 119.7 . .
C22 C23 C24 120.1(2) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C13 C18 H18 120.0 . .
C13 C18 C17 120.1(3) . .
C17 C18 H18 120.0 . .
C14 C15 H15 119.8 . .
C14 C15 C16 120.4(3) . .
C16 C15 H15 119.8 . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.3(2) . .
C12 C11 H11 119.9 . .
C18 C17 H17 120.1 . .
C16 C17 C18 119.8(3) . .
C16 C17 H17 120.1 . .
C5 C6 H6 120.5 . .
C5 C6 C1 119.1(2) . .
C1 C6 H6 120.5 . .
C11 C10 H10 119.8 . .
C11 C10 C9 120.4(3) . .
C9 C10 H10 119.8 . .
C15 C16 H16 119.8 . .
C17 C16 C15 120.3(3) . .
C17 C16 H16 119.8 . .
C11 C12 H12 120.2 . .
C11 C12 C7 119.6(3) . .
C7 C12 H12 120.2 . .
C10 C9 H9 120.3 . .
C8 C9 C10 119.5(3) . .
C8 C9 H9 120.3 . .
C2 C1 P1 121.3(2) . .
C2 C1 C6 120.3(2) . .
C6 C1 P1 118.36(19) . .
C12 C7 P1 119.5(2) . .
C8 C7 P1 120.30(19) . .
C8 C7 C12 120.2(2) . .
C9 C8 C7 120.0(2) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 I1 2.6109(2) .
Pt1 I1 2.60205(19) 3_766
Pt1 I2 2.5930(2) .
Pt1 I3 2.6004(2) .
I1 Pt1 2.60196(19) 3_766
P1 C13 1.791(3) .
P1 C19 1.793(3) .
P1 C1 1.798(2) .
P1 C7 1.799(3) .
C13 C14 1.406(4) .
C13 C18 1.387(4) .
C21 H21 0.9300 .
C21 C20 1.391(4) .
C21 C22 1.388(4) .
C20 H20 0.9300 .
C20 C19 1.402(4) .
C14 H14 0.9300 .
C14 C15 1.380(4) .
C19 C24 1.404(3) .
C22 H22 0.9300 .
C22 C23 1.394(4) .
C4 H4 0.9300 .
C4 C3 1.384(4) .
C4 C5 1.383(4) .
C2 H2 0.9300 .
C2 C3 1.395(3) .
C2 C1 1.393(4) .
C24 H24 0.9300 .
C24 C23 1.399(4) .
C3 H3 0.9300 .
C5 H5 0.9300 .
C5 C6 1.391(3) .
C23 H23 0.9300 .
C18 H18 0.9300 .
C18 C17 1.394(4) .
C15 H15 0.9300 .
C15 C16 1.390(4) .
C11 H11 0.9300 .
C11 C10 1.384(4) .
C11 C12 1.384(4) .
C17 H17 0.9300 .
C17 C16 1.381(4) .
C6 H6 0.9300 .
C6 C1 1.401(4) .
C10 H10 0.9300 .
C10 C9 1.396(4) .
C16 H16 0.9300 .
C12 H12 0.9300 .
C12 C7 1.396(3) .
C9 H9 0.9300 .
C9 C8 1.387(4) .
C7 C8 1.393(4) .
C8 H8 0.9300 .
