Supramolecular Polymer and Sheet and a Double Cubane Structure in Platinum(IV) Iodide Chemistry: Solution of a Longstanding Puzzle.
Fard, Mahmood A.; Behnia, Ava; Puddephatt, Richard J.; ACS omega 3 (2018) 10267–10272; doi:10.1021/acsomega.8b01367

data_4515935
_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            'C14 H18 I2 N2 O Pt'
_chemical_formula_weight         679.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.942(5)
_cell_length_b                   19.31(2)
_cell_length_c                   22.77(2)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    110
_cell_measurement_theta_max      33.56
_cell_measurement_theta_min      2.29
_cell_volume                     3492(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-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  0.0377
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.250
_diffrn_reflns_theta_max         24.250
_diffrn_reflns_theta_min         2.914
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    11.569
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.4328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.059
_refine_diff_density_max         2.771
_refine_diff_density_min         -1.713
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+56.1316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2677
_reflns_number_total             2816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b01367_si_002.cif
_cod_data_source_block           complex_6
_cod_database_code               4515935
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.071
_shelx_estimated_absorpt_t_max   0.548
_shelx_res_checksum              95814
_shelx_hkl_checksum              94311