#------------------------------------------------------------------------------
#$Date: 2019-01-11 01:25:07 +0200 (Fri, 11 Jan 2019) $
#$Revision: 212905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/27/7122791.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_7122791
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                 101.466(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.768(9)
_cell_length_b                   7.666(4)
_cell_length_c                   10.656(6)
_cell_measurement_reflns_used    793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      2.9
_cell_volume                     1342.4(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.945
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0884
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3470
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.743
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    15.570
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.650
_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         3.384
_refine_diff_density_min         -5.871
_refine_diff_density_rms         0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         2107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0634
_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)+(0.0551P)²+62.8721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1459
_reflns_number_total             2107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07536k2.cif
_cod_data_source_block           DMA2PtI6_0m_a
_cod_original_cell_volume        1342.5(13)
_cod_database_code               7122791
_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 1.0000 0.5000 0.5000 0.0143(2) Uani 1 4 d S T P
I002 I 0.5000 0.5000 0.0000 0.0189(4) Uani 1 4 d S T P
I003 I 0.94836(6) 0.25754(13) 0.64198(8) 0.0222(2) Uani 1 1 d . . .
I004 I 0.85680(8) 0.5000 0.34042(12) 0.0202(3) Uani 1 2 d S T P
I005 I 0.67016(9) 0.5000 0.12564(13) 0.0310(4) Uani 1 2 d S T P
N006 N 0.8500(11) 1.0000 0.3627(15) 0.022(4) Uani 1 2 d DS T P
H00A H 0.8802 1.0959 0.3912 0.027 Uiso 0.5 1 calc R U P
H00B H 0.8802 0.9041 0.3912 0.027 Uiso 0.5 1 calc R U P
C4 C 0.8323(15) 1.0000 0.2216(18) 0.033(6) Uani 1 2 d DS T P
C008 C 0.7752(16) 1.0000 0.417(3) 0.040(7) Uani 1 2 d S T P
C1 C 0.421(2) 0.0000 -0.011(4) 0.072(12) Uani 1 2 d DS T P
N4 N 0.5045(12) 0.0000 0.063(5) 0.061(15) 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 89.14(6) . 6_565
I003 Pt01 I003 90.86(6) . 2_756
I003 Pt01 I003 180.0 6_565 2_756
I003 Pt01 I003 180.00(3) . 5_766
I003 Pt01 I003 90.86(6) 6_565 5_766
I003 Pt01 I003 89.14(6) 2_756 5_766
I003 Pt01 I004 89.47(4) . 5_766
I003 Pt01 I004 89.47(4) 6_565 5_766
I003 Pt01 I004 90.53(4) 2_756 5_766
I003 Pt01 I004 90.53(4) 5_766 5_766
I003 Pt01 I004 90.53(4) . .
I003 Pt01 I004 90.53(4) 6_565 .
I003 Pt01 I004 89.47(4) 2_756 .
I003 Pt01 I004 89.47(4) 5_766 .
I004 Pt01 I004 180.0 5_766 .
I005 I002 I005 180.0 5_665 .
C4 N006 C008 112.8(19) . .
C4 N006 H00A 109.0 . .
C008 N006 H00A 109.0 . .
C4 N006 H00B 109.0 . .
C008 N006 H00B 109.0 . .
H00A N006 H00B 107.8 . .
N4 C1 N4 54(4) . 5_655
N4 N4 C1 63(2) 5_655 .
N4 N4 C1 63(2) 5_655 5_655
C1 N4 C1 126(4) . 5_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt01 I003 2.6485(13) .
Pt01 I003 2.6485(13) 6_565
Pt01 I003 2.6485(13) 2_756
Pt01 I003 2.6485(13) 5_766
Pt01 I004 2.6521(18) 5_766
Pt01 I004 2.6521(17) .
I002 I005 2.901(2) 5_665
I002 I005 2.901(2) .
N006 C4 1.47(2) .
N006 C008 1.48(3) .
N006 H00A 0.9100 .
N006 H00B 0.9100 .
C1 N4 1.47(3) .
C1 N4 1.47(3) 5_655
N4 N4 1.33(10) 5_655
N4 C1 1.47(3) 5_655
