#------------------------------------------------------------------------------
#$Date: 2019-01-11 01:25:07 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/27/7122792.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_7122792
loop_
_publ_author_name
'Evans, Hayden A.'
'Andrews, Jessica L.'
'Fabini, Douglas H.'
'Preefer, Molleigh B.'
'Wu, Guang'
'Cheetham, Anthony K.'
'Wudl, Fred'
'Seshadri, Ram'
_publ_section_title
;
 The capricious nature of iodine catenation in I₂ 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/[σ²(Fo²)+(0.1058P)²] where P=(Fo²+2Fc²)/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 > 2σ(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_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.
;
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_occupancy
Pt01 Pt 0.5000 0.5000 1.0000 0.0103(3) Uani 1 2 d S P
Pt02 Pt 1.0000 1.0000 0.0000 0.0100(3) Uani 1 2 d S P
Pt03 Pt 0.27309(8) 0.75877(9) 0.51575(8) 0.0111(2) Uani 1 1 d . .
I004 I 0.20251(14) 0.65022(15) 0.31406(13) 0.0145(4) Uani 1 1 d . .
I005 I 0.61262(14) 0.43965(15) 0.85935(13) 0.0149(4) Uani 1 1 d . .
I006 I 0.51547(15) 0.10823(16) 0.00817(14) 0.0173(4) Uani 1 1 d . .
I007 I 1.07253(14) 1.08113(16) 0.20400(13) 0.0152(4) Uani 1 1 d . .
I008 I 0.29332(14) 0.29443(15) 0.66659(14) 0.0154(4) Uani 1 1 d . .
I009 I 0.47734(14) 0.75461(16) 0.50149(14) 0.0175(4) Uani 1 1 d . .
I00A I 0.27625(15) 0.95094(16) 0.48668(15) 0.0184(4) Uani 1 1 d . .
I00B I 0.27313(14) 0.56612(16) 0.54445(15) 0.0178(4) Uani 1 1 d . .
I00C I 0.06620(14) 0.75779(16) 0.52680(14) 0.0154(4) Uani 1 1 d . .
I00D I 0.60839(15) 0.38718(16) 1.10168(14) 0.0177(4) Uani 1 1 d . .
I00E I 0.98325(16) 0.79166(16) -0.00551(14) 0.0189(4) Uani 1 1 d . .
I00F I 0.35066(14) 0.32027(15) 0.89475(13) 0.0160(4) Uani 1 1 d . .
I00G I 0.34284(14) 0.86932(16) 0.71710(14) 0.0192(4) Uani 1 1 d . .
I00H I 0.79516(14) 1.00637(17) 0.01393(14) 0.0191(4) Uani 1 1 d . .
I00I I 0.22410(14) 0.23839(16) 0.45599(14) 0.0161(4) Uani 1 1 d . .
I00J I 0.88809(16) 0.48866(17) 0.97161(15) 0.0212(4) Uani 1 1 d . .
N10 N 0.158(2) 0.086(2) 0.768(2) 0.027(6) Uiso 1 1 d . .
N11 N 0.0667(18) 0.0752(19) 0.6051(18) 0.015(5) Uiso 1 1 d . .
N6 N 0.252(2) 0.356(2) 0.240(2) 0.023(6) Uiso 1 1 d . .
N12 N 0.010(2) 0.186(2) 0.748(2) 0.030(6) Uiso 1 1 d . .
N1 N 0.4576(19) 0.876(2) 0.2834(19) 0.019(5) Uiso 1 1 d . .
N5 N 0.4307(19) 0.428(2) 0.3401(19) 0.019(5) Uiso 1 1 d . .
C4 C 0.077(2) 0.115(2) 0.705(2) 0.014(6) Uiso 1 1 d . .
C1 C 0.370(2) 0.910(2) 0.238(2) 0.017(6) Uiso 1 1 d . .
C3 C 0.934(2) 0.406(2) 0.273(2) 0.011(5) Uiso 1 1 d . .
N9 N 1.026(2) 0.418(2) 0.343(2) 0.037(7) Uiso 1 1 d . .
N4 N 0.386(2) 0.249(2) 0.216(2) 0.029(6) Uiso 1 1 d . .
N3 N 0.294(2) 0.832(2) 0.161(2) 0.030(6) Uiso 1 1 d . .
N8 N 0.909(3) 0.495(3) 0.249(3) 0.052(9) Uiso 1 1 d . .
N2 N 0.357(2) 1.013(2) 0.263(2) 0.025(6) Uiso 1 1 d . .
C2 C 0.358(2) 0.348(2) 0.270(2) 0.013(5) Uiso 1 1 d . .
N7 N 0.869(3) 0.308(3) 0.226(3) 0.042(8) Uiso 1 1 d . .
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'
N N 0.0061 0.0033 '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_1
_geom_angle_site_symmetry_3
I00F Pt01 I00F 180.0 2_667 .
I00F Pt01 I00D 89.34(8) 2_667 2_667
I00F Pt01 I00D 90.66(8) . 2_667
I00F Pt01 I00D 90.66(8) 2_667 .
I00F Pt01 I00D 89.34(8) . .
I00D Pt01 I00D 180.0 2_667 .
I00F Pt01 I005 88.95(7) 2_667 .
I00F Pt01 I005 91.05(7) . .
I00D Pt01 I005 88.83(7) 2_667 .
I00D Pt01 I005 91.17(7) . .
I00F Pt01 I005 91.05(7) 2_667 2_667
I00F Pt01 I005 88.95(7) . 2_667
I00D Pt01 I005 91.17(7) 2_667 2_667
I00D Pt01 I005 88.83(7) . 2_667
I005 Pt01 I005 180.0 . 2_667
I00H Pt02 I00H 180.0 2_775 .
I00H Pt02 I00E 90.00(6) 2_775 2_775
I00H Pt02 I00E 90.00(6) . 2_775
I00H Pt02 I00E 90.00(6) 2_775 .
I00H Pt02 I00E 90.00(6) . .
I00E Pt02 I00E 180.0 2_775 .
I00H Pt02 I007 90.39(6) 2_775 2_775
I00H Pt02 I007 89.61(6) . 2_775
I00E Pt02 I007 90.86(6) 2_775 2_775
I00E Pt02 I007 89.14(6) . 2_775
I00H Pt02 I007 89.61(6) 2_775 .
I00H Pt02 I007 90.39(6) . .
I00E Pt02 I007 89.14(6) 2_775 .
I00E Pt02 I007 90.86(6) . .
I007 Pt02 I007 180.0 2_775 .
I009 Pt03 I00G 90.72(7) . .
I009 Pt03 I004 89.50(7) . .
I00G Pt03 I004 179.36(8) . .
I009 Pt03 I00A 89.71(7) . .
I00G Pt03 I00A 90.40(8) . .
I004 Pt03 I00A 89.00(8) . .
I009 Pt03 I00C 178.59(8) . .
I00G Pt03 I00C 90.34(7) . .
I004 Pt03 I00C 89.45(7) . .
I00A Pt03 I00C 91.21(7) . .
I009 Pt03 I00B 89.38(7) . .
I00G Pt03 I00B 89.66(8) . .
I004 Pt03 I00B 90.95(8) . .
I00A Pt03 I00B 179.09(7) . .
I00C Pt03 I00B 89.71(6) . .
I00I I008 I00F 170.96(9) . .
Pt01 I00F I008 107.90(7) . .
N11 C4 N10 119(2) . .
N11 C4 N12 121(3) . .
N10 C4 N12 120(3) . .
N2 C1 N3 120(3) . .
N2 C1 N1 123(3) . .
N3 C1 N1 117(3) . .
N7 C3 N9 121(3) . .
N7 C3 N8 121(3) . .
N9 C3 N8 118(3) . .
N5 C2 N6 124(3) . .
N5 C2 N4 121(3) . .
N6 C2 N4 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt01 I00F 2.655(2) 2_667
Pt01 I00F 2.655(2) .
Pt01 I00D 2.673(2) 2_667
Pt01 I00D 2.673(2) .
Pt01 I005 2.679(2) .
Pt01 I005 2.679(2) 2_667
Pt02 I00H 2.672(2) 2_775
Pt02 I00H 2.672(2) .
Pt02 I00E 2.677(3) 2_775
Pt02 I00E 2.677(3) .
Pt02 I007 2.685(3) 2_775
Pt02 I007 2.685(3) .
Pt03 I009 2.664(3) .
Pt03 I00G 2.671(3) .
Pt03 I004 2.673(3) .
Pt03 I00A 2.678(3) .
Pt03 I00C 2.681(3) .
Pt03 I00B 2.683(3) .
I006 I006 2.737(4) 2_655
I008 I00I 2.796(3) .
I008 I00F 3.120(3) .
I00J I00J 2.759(4) 2_767
N10 C4 1.38(4) .
N11 C4 1.33(3) .
N6 C2 1.36(4) .
N12 C4 1.39(4) .
N1 C1 1.36(4) .
N5 C2 1.30(3) .
C1 N2 1.28(4) .
C1 N3 1.35(4) .
C3 N7 1.33(4) .
C3 N9 1.34(4) .
C3 N8 1.36(4) .
N4 C2 1.37(4) .
