The capricious nature of iodine catenation in I<sub>2</sub> excess, perovskite-derived hybrid Pt(iv) compounds.
Evans, Hayden A.; Andrews, Jessica L.; Fabini, Douglas H.; Preefer, Molleigh B.; Wu, Guang; Cheetham, Anthony K.; Wudl, Fred; Seshadri, Ram; Chemical communications (Cambridge, England) 55 (2018) 588–; doi:10.1039/c8cc07536k

data_7122792
_publ_section_title
;
 The capricious nature of iodine catenation in I<sub>2</sub> excess,
 perovskite-derived hybrid Pt(iv) compounds.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              588
_journal_paper_doi               10.1039/c8cc07536k
_journal_volume                  55
_journal_year                    2018
_chemical_formula_sum            'C2 H12 I8 N6 Pt'
_chemical_formula_weight         1330.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-30 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.556(17)
_cell_angle_beta                 102.736(19)
_cell_angle_gamma                93.865(19)
_cell_formula_units_Z            4
_cell_length_a                   12.768(9)
_cell_length_b                   13.016(9)
_cell_length_c                   14.519(10)
_cell_measurement_reflns_used    1956
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      2.55
_cell_volume                     2176(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      108(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1704
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14341
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.541
_diffrn_reflns_theta_min         1.552
_exptl_absorpt_coefficient_mu    17.793
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.061
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_refine_diff_density_max         9.636
_refine_diff_density_min         -3.913
_refine_diff_density_rms         0.892
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         9762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1456
_refine_ls_R_factor_gt           0.0817
_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^)+(0.1058P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5690
_reflns_number_total             9762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07536k2.cif
_cod_data_source_block           100K-ga2pti6iodine_0m_a
_cod_database_code               7122792
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              62409