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#$Date: 2019-01-11 01:25:07 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/27/7122794.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_7122794
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 H20 I10 N4 Pt'
_chemical_formula_weight         1564.31
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.379(7)
_cell_length_b                   12.379(7)
_cell_length_c                   7.833(5)
_cell_measurement_reflns_used    267
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      2.4
_cell_volume                     1200.3(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      270(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3456
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.515
_diffrn_reflns_theta_min         3.078
_exptl_absorpt_coefficient_mu    18.698
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey-black
_exptl_crystal_density_diffrn    4.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0337
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                732
_reflns_number_total             995
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07536k2.cif
_cod_data_source_block           20170112_0m_a
_cod_original_cell_volume        1200.3(16)
_cod_database_code               7122794
_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'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, 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
_atom_site_refinement_flags_occupancy
Pt01 Pt 0.5000 0.5000 0.5000 0.02467(16) Uani 1 8 d S T P
I002 I 0.65233(4) 0.65233(4) 0.5000 0.0376(2) Uani 1 4 d S T P
I003 I 0.60971(3) 0.39029(3) 0.26056(8) 0.03876(17) Uani 1 2 d S T P
I004 I 0.54580(5) 0.89845(5) 0.5000 0.0445(2) Uani 1 2 d S T P
N3 N 0.2569(7) 0.8691(7) 0.5000 0.097(4) Uani 1 2 d S T P
H3A H 0.3089 0.8230 0.5000 0.117 Uiso 1 2 calc R U P
H3B H 0.2708 0.9371 0.5000 0.117 Uiso 1 2 calc R U P
C2 C 0.1624(9) 0.8376(9) 0.5000 0.056(4) Uani 1 4 d S T P
H2 H 0.1093 0.8907 0.5000 0.067 Uiso 1 4 calc R U P
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
I002 Pt01 I002 180.000(16) 9_666 .
I002 Pt01 I003 90.0 9_666 10_556
I002 Pt01 I003 90.0 . 10_556
I002 Pt01 I003 90.0 9_666 2_665
I002 Pt01 I003 90.0 . 2_665
I003 Pt01 I003 180.0 10_556 2_665
I002 Pt01 I003 90.0 9_666 9_666
I002 Pt01 I003 90.0 . 9_666
I003 Pt01 I003 91.36(6) 10_556 9_666
I003 Pt01 I003 88.64(6) 2_665 9_666
I002 Pt01 I003 90.0 9_666 .
I002 Pt01 I003 90.0 . .
I003 Pt01 I003 88.64(6) 10_556 .
I003 Pt01 I003 91.36(6) 2_665 .
I003 Pt01 I003 180.0 9_666 .
C2 N3 H3A 120.0 . .
C2 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
N3 C2 N3 126.9(16) 15_665 .
N3 C2 H2 116.6 15_665 .
N3 C2 H2 116.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt01 I002 2.6668(18) 9_666
Pt01 I002 2.6668(18) .
Pt01 I003 2.6844(13) 10_556
Pt01 I003 2.6844(13) 2_665
Pt01 I003 2.6844(13) 9_666
Pt01 I003 2.6844(13) .
I004 I004 2.758(2) 9_676
N3 C2 1.233(10) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
C2 N3 1.233(10) 15_665
C2 H2 0.9300 .
