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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/7/12/27/7122793.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_7122793
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            'C6 H24 I9 N3 Pt'
_chemical_formula_weight         1475.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 101.705(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0199(19)
_cell_length_b                   7.8309(9)
_cell_length_c                   10.8370(15)
_cell_measurement_reflns_used    664
_cell_measurement_temperature    264(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.78
_cell_volume                     1414.3(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      264(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.885
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4293
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.892
_diffrn_reflns_theta_min         1.919
_exptl_absorpt_coefficient_mu    14.779
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.465
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.407
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.533
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_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          0.0791
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1207
_reflns_number_total             2297
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07536k2.cif
_cod_data_source_block           mono_rt_a
_cod_database_code               7122793
_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 1.0000 0.5000 0.0288(3) Uani 1 4 d S T P
I002 I 0.0000 0.0000 0.0000 0.0429(5) Uani 1 4 d S T P
I003 I 0.55071(5) 0.76009(11) 0.35932(8) 0.0476(3) Uani 1 1 d . . .
I004 I 0.35726(7) 1.0000 0.34091(13) 0.0451(4) Uani 1 2 d S T P
I005 I 0.16831(9) 0.0000 0.12711(15) 0.0750(5) Uani 1 2 d S T P
N006 N 0.6556(10) 0.5000 0.6370(16) 0.066(6) Uani 1 2 d S T P
H00A H 0.6265 0.4085 0.6083 0.079 Uiso 0.5 1 calc R U P
H00B H 0.6265 0.5915 0.6083 0.079 Uiso 0.5 1 calc R U P
C1 C 0.6683(14) 0.5000 0.7849(19) 0.082(8) Uani 1 2 d S T P
C2 C 0.7293(13) 0.5000 0.580(2) 0.087(9) Uani 1 2 d S T P
C3 C 0.9189(17) 0.5000 0.996(3) 0.094(9) Uani 1 2 d DS T P
N1 N 0.9939(9) 0.5000 0.943(4) 0.111(16) Uiso 0.5 2 d DS . 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
I003 Pt01 I003 180.0 . 5_676
I003 Pt01 I003 89.41(4) . 6_575
I003 Pt01 I003 90.59(4) 5_676 6_575
I003 Pt01 I003 90.59(4) . 2_656
I003 Pt01 I003 89.41(4) 5_676 2_656
I003 Pt01 I003 180.00(3) 6_575 2_656
I003 Pt01 I004 90.66(3) . 5_676
I003 Pt01 I004 89.34(3) 5_676 5_676
I003 Pt01 I004 90.66(3) 6_575 5_676
I003 Pt01 I004 89.34(3) 2_656 5_676
I003 Pt01 I004 89.34(3) . .
I003 Pt01 I004 90.66(3) 5_676 .
I003 Pt01 I004 89.34(3) 6_575 .
I003 Pt01 I004 90.66(3) 2_656 .
I004 Pt01 I004 180.00(3) 5_676 .
I005 I002 I005 180.0 5 .
C2 N006 C1 117.5(18) . .
C2 N006 H00A 107.9 . .
C1 N006 H00A 107.9 . .
C2 N006 H00B 107.9 . .
C1 N006 H00B 107.9 . .
H00A N006 H00B 107.2 . .
N1 C3 N1 48(3) 5_767 .
N1 N1 C3 66.3(18) 5_767 5_767
N1 N1 C3 66.1(18) 5_767 .
C3 N1 C3 132(3) 5_767 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt01 I003 2.6707(9) .
Pt01 I003 2.6707(9) 5_676
Pt01 I003 2.6707(9) 6_575
Pt01 I003 2.6707(9) 2_656
Pt01 I004 2.6787(12) 5_676
Pt01 I004 2.6787(12) .
I002 I005 2.9158(14) 5
I002 I005 2.9159(14) .
N006 C2 1.50(2) .
N006 C1 1.57(2) .
N006 H00A 0.8900 .
N006 H00B 0.8900 .
C3 N1 1.50(3) 5_767
C3 N1 1.50(3) .
N1 N1 1.21(9) 5_767
N1 C3 1.50(3) 5_767
