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#$Date: 2019-11-10 19:13:32 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/59/4515937.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_4515937
loop_
_publ_author_name
'Fard, Mahmood A.'
'Behnia, Ava'
'Puddephatt, Richard J.'
_publ_section_title
;
 Supramolecular Polymer and Sheet and a Double Cubane Structure in
 Platinum(IV) Iodide Chemistry: Solution of a Longstanding Puzzle.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              10267
_journal_page_last               10272
_journal_paper_doi               10.1021/acsomega.8b01367
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C10 H30 I6 Pt4'
_chemical_formula_weight         1692.10
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                92.018(17)
_cell_angle_beta                 113.755(14)
_cell_angle_gamma                106.974(19)
_cell_formula_units_Z            1
_cell_length_a                   8.361(3)
_cell_length_b                   8.630(4)
_cell_length_c                   10.095(4)
_cell_measurement_reflns_used    6778
_cell_measurement_temperature    163
_cell_measurement_theta_max      35.01
_cell_measurement_theta_min      2.51
_cell_volume                     627.9(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      163
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19504
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.146
_diffrn_reflns_theta_min         3.086
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    29.581
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.3911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.476
_exptl_crystal_description       blcok
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.812
_refine_diff_density_min         -2.988
_refine_diff_density_rms         0.418
_refine_ls_extinction_coef       0.00053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0333
_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)+(0.0189P)²+3.2612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4434
_reflns_number_total             5529
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b01367_si_002.cif
_cod_data_source_block           complex_8
_cod_original_cell_volume        627.8(4)
_cod_database_code               4515937
_shelx_shelxl_version_number     2016/6
_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.
;
_shelx_estimated_absorpt_t_min   0.080
_shelx_estimated_absorpt_t_max   0.261
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_refinement_flags_adp
Pt1 Pt 0.49656(3) 0.25065(3) 0.76266(2) 0.01164(5) Uani 1 1 d . .
Pt2 Pt 0.23207(3) 0.36362(3) 0.36658(2) 0.01054(5) Uani 1 1 d . .
I1 I 0.29179(5) 0.09824(5) 0.46650(4) 0.01344(8) Uani 1 1 d . .
I2 I 0.43005(5) 0.53451(5) 0.65931(4) 0.01150(7) Uani 1 1 d . .
I3 I 0.17437(5) 0.63344(5) 0.27305(4) 0.01392(8) Uani 1 1 d . .
C1 C 0.5473(10) 0.0373(8) 0.8297(8) 0.0194(13) Uani 1 1 d . .
H1A H 0.664204 0.036799 0.829322 0.029 Uiso 1 1 calc R U
H1B H 0.445742 -0.059138 0.762076 0.029 Uiso 1 1 calc R U
H1C H 0.555939 0.033962 0.929217 0.029 Uiso 1 1 calc R U
C2 C 0.6406(9) 0.3598(8) 0.9817(6) 0.0171(12) Uani 1 1 d . .
H2A H 0.611943 0.459671 0.995886 0.026 Uiso 1 1 calc R U
H2B H 0.774025 0.388506 1.011240 0.026 Uiso 1 1 calc R U
H2C H 0.604069 0.282921 1.041772 0.026 Uiso 1 1 calc R U
C3 C 0.2608(8) 0.1796(8) 0.7995(7) 0.0145(11) Uani 1 1 d . .
H3A H 0.285156 0.127521 0.887052 0.022 Uiso 1 1 calc R U
H3B H 0.158251 0.101068 0.714216 0.022 Uiso 1 1 calc R U
H3C H 0.227650 0.276465 0.814669 0.022 Uiso 1 1 calc R U
C4 C -0.0182(8) 0.2954(8) 0.3816(8) 0.0180(12) Uani 1 1 d . .
H4A H -0.072130 0.175131 0.362100 0.027 Uiso 1 1 calc R U
H4B H -0.103395 0.340951 0.309184 0.027 Uiso 1 1 calc R U
H4C H 0.002581 0.337897 0.480579 0.027 Uiso 1 1 calc R U
C5 C 0.0952(9) 0.2325(8) 0.1548(7) 0.0185(12) Uani 1 1 d . .
H5A H 0.169673 0.171119 0.138914 0.028 Uiso 1 1 calc R U
H5B H 0.076324 0.308722 0.084782 0.028 Uiso 1 1 calc R U
H5C H -0.025211 0.155445 0.140133 0.028 Uiso 1 1 calc R U
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'
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_3
C2 Pt1 C3 86.8(3) .
C2 Pt1 C1 87.1(3) .
C3 Pt1 C1 89.0(3) .
C2 Pt1 I1 178.34(18) .
C3 Pt1 I1 91.56(18) .
C1 Pt1 I1 92.6(2) .
C2 Pt1 I2 95.26(19) .
C3 Pt1 I2 92.80(17) .
C1 Pt1 I2 177.10(18) .
I1 Pt1 I2 85.06(3) .
C2 Pt1 I3 89.92(18) 2_666
C3 Pt1 I3 176.10(18) 2_666
C1 Pt1 I3 92.91(18) 2_666
I1 Pt1 I3 91.73(3) 2_666
I2 Pt1 I3 85.40(2) 2_666
C5 Pt2 C4 89.0(3) .
C5 Pt2 I1 89.72(19) .
C4 Pt2 I1 90.05(19) .
C5 Pt2 I3 91.67(19) .
C4 Pt2 I3 89.61(19) .
I1 Pt2 I3 178.565(16) .
C5 Pt2 I2 177.41(19) .
C4 Pt2 I2 92.5(2) .
I1 Pt2 I2 88.15(3) .
I3 Pt2 I2 90.47(3) .
C5 Pt2 I2 90.71(19) 2_666
C4 Pt2 I2 177.98(19) 2_666
I1 Pt2 I2 91.95(2) 2_666
I3 Pt2 I2 88.40(2) 2_666
I2 Pt2 I2 87.89(3) 2_666
Pt2 I1 Pt1 95.50(3) .
Pt1 I2 Pt2 91.29(3) .
Pt1 I2 Pt2 91.16(2) 2_666
Pt2 I2 Pt2 92.10(3) 2_666
Pt2 I3 Pt1 95.03(2) 2_666
Pt1 C1 H1A 109.5 .
Pt1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
Pt1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
Pt1 C2 H2A 109.5 .
Pt1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
Pt1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
Pt1 C3 H3A 109.5 .
Pt1 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
Pt1 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
Pt2 C4 H4A 109.5 .
Pt2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
Pt2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
Pt2 C5 H5A 109.5 .
Pt2 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
Pt2 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C2 2.067(6) .
Pt1 C3 2.074(6) .
Pt1 C1 2.083(6) .
Pt1 I1 2.8078(12) .
Pt1 I2 2.8117(12) .
Pt1 I3 2.8138(10) 2_666
Pt2 C5 2.065(6) .
Pt2 C4 2.071(6) .
Pt2 I1 2.6336(12) .
Pt2 I3 2.6438(12) .
Pt2 I2 2.8238(12) .
Pt2 I2 2.8254(10) 2_666
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
