#------------------------------------------------------------------------------
#$Date: 2015-12-09 17:12:46 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171280 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/66/7036655.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_7036655
loop_
_publ_author_name
'Maity, Ramananda'
'Tichter, Tim'
'van der Meer, Margarethe'
'Sarkar, Biprajit'
_publ_section_title
;
 C-H activation in Ir(III) and N-demethylation in Pt(II) complexes with
 mesoionic carbene ligands: examples of monometallic, homobimetallic and
 heterobimetallic complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18311
_journal_page_last               18315
_journal_paper_doi               10.1039/c5dt03285g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C28 H34 Cl4 I4 N8 Pt2'
_chemical_formula_weight         1522.21
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                101.63(3)
_cell_angle_beta                 104.74(3)
_cell_angle_gamma                110.90(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5699(19)
_cell_length_b                   10.094(2)
_cell_length_c                   12.494(3)
_cell_measurement_temperature    140(2)
_cell_volume                     1031.7(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart AXS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11236
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.090
_diffrn_reflns_theta_max         25.090
_diffrn_reflns_theta_min         1.781
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.055
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.618
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0251
_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)+(0.0362P)²+3.5163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3267
_reflns_number_total             3657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03285g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7036655.cif.'
_cod_original_cell_volume        1031.7(4)
_cod_database_code               7036655
_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_adp
Pt1 Pt 0.36197(2) 0.80918(2) 0.23010(2) 0.01799(8) Uani 1 1 d . .
I1 I 0.22199(4) 0.82369(4) 0.02823(3) 0.02662(11) Uani 1 1 d . .
I2 I 0.51133(4) 0.77969(4) 0.42295(3) 0.02564(11) Uani 1 1 d . .
Cl4 Cl 0.7397(3) 0.7227(3) 0.7062(2) 0.0712(6) Uani 1 1 d . .
Cl5 Cl 0.8773(3) 0.5661(3) 0.56899(18) 0.0683(7) Uani 1 1 d . .
N4 N 0.1462(5) 0.7390(5) 0.2610(4) 0.0209(10) Uani 1 1 d . .
N1 N 0.6832(5) 1.0238(5) 0.2542(4) 0.0207(10) Uani 1 1 d . .
C1 C 0.5674(7) 0.8818(6) 0.2048(5) 0.0196(11) Uani 1 1 d . .
C5 C 0.4797(6) 0.5415(6) 0.1058(5) 0.0196(11) Uani 1 1 d . .
H7 H 0.4653 0.5686 0.1765 0.024 Uiso 1 1 calc R U
C13 C 0.0156(7) 0.6151(6) 0.1894(5) 0.0244(12) Uani 1 1 d . .
H13 H 0.0217 0.5563 0.1247 0.029 Uiso 1 1 calc R U
C3 C 0.5635(6) 0.6519(6) 0.0654(5) 0.0191(11) Uani 1 1 d . .
C2 C 0.6313(7) 0.8106(6) 0.1366(5) 0.0200(11) Uani 1 1 d . .
C9 C 0.1378(7) 0.8247(7) 0.3552(5) 0.0286(14) Uani 1 1 d . .
H9 H 0.2288 0.9099 0.4061 0.034 Uiso 1 1 calc R U
C6 C 0.6795(7) 1.1529(6) 0.3311(5) 0.0272(13) Uani 1 1 d . .
H3A H 0.7881 1.2239 0.3812 0.033 Uiso 1 1 calc R U
H3B H 0.6211 1.1189 0.3808 0.033 Uiso 1 1 calc R U
C100 C 0.8490(10) 0.6178(9) 0.7033(7) 0.0507(19) Uani 1 1 d . .
H10A H 0.7948 0.5275 0.7202 0.061 Uiso 1 1 calc R U
H10B H 0.9532 0.6751 0.7651 0.061 Uiso 1 1 calc R U
N3 N 0.7793(5) 0.9166(5) 0.1549(4) 0.0191(10) Uani 1 1 d . .
N2 N 0.8131(6) 1.0478(5) 0.2259(4) 0.0237(10) Uani 1 1 d . .
C4 C 0.5824(6) 0.6084(6) -0.0414(5) 0.0194(11) Uani 1 1 d . .
H8 H 0.6376 0.6812 -0.0696 0.023 Uiso 1 1 calc R U
C8 C 0.9009(7) 0.9024(7) 0.1079(6) 0.0276(13) Uani 1 1 d . .
H5A H 0.8613 0.8015 0.0575 0.041 Uiso 1 1 calc R U
H5B H 0.9242 0.9703 0.0642 0.041 Uiso 1 1 calc R U
H5C H 0.9967 0.9261 0.1712 0.041 Uiso 1 1 calc R U
C12 C -0.1281(7) 0.5713(7) 0.2079(5) 0.0285(13) Uani 1 1 d . .
H12 H -0.2168 0.4844 0.1567 0.034 Uiso 1 1 calc R U
C11 C -0.1378(7) 0.6592(7) 0.3043(6) 0.0318(14) Uani 1 1 d . .
H11 H -0.2328 0.6318 0.3192 0.038 Uiso 1 1 calc R U
C10 C -0.0035(7) 0.7881(7) 0.3777(5) 0.0317(14) Uani 1 1 d . .
H10 H -0.0079 0.8500 0.4416 0.038 Uiso 1 1 calc R U
C7 C 0.6026(10) 1.2284(8) 0.2630(7) 0.0456(19) Uani 1 1 d . .
H4A H 0.6021 1.3118 0.3156 0.068 Uiso 1 1 calc R U
H4B H 0.6613 1.2637 0.2148 0.068 Uiso 1 1 calc R U
H4C H 0.4945 1.1588 0.2145 0.068 Uiso 1 1 calc R U
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'
Cl Cl 0.1484 0.1585 '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
C1 Pt1 N4 178.10(19) .
C1 Pt1 I1 89.37(16) .
N4 Pt1 I1 91.12(14) .
C1 Pt1 I2 87.79(16) .
N4 Pt1 I2 91.85(14) .
I1 Pt1 I2 174.998(13) .
C13 N4 C9 118.9(5) .
C13 N4 Pt1 122.5(4) .
C9 N4 Pt1 118.5(4) .
N2 N1 C1 114.7(4) .
N2 N1 C6 117.5(4) .
C1 N1 C6 127.8(4) .
N1 C1 C2 103.1(5) .
N1 C1 Pt1 124.8(4) .
C2 C1 Pt1 132.1(4) .
C4 C5 C3 120.3(5) 2_665
N4 C13 C12 122.5(5) .
C5 C3 C4 118.7(5) .
C5 C3 C2 119.4(5) .
C4 C3 C2 121.9(5) .
N3 C2 C1 105.9(5) .
N3 C2 C3 125.1(4) .
C1 C2 C3 128.9(5) .
N4 C9 C10 121.4(6) .
N1 C6 C7 111.6(5) .
Cl4 C100 Cl5 114.6(5) .
N2 N3 C2 112.8(4) .
N2 N3 C8 117.9(4) .
C2 N3 C8 129.3(4) .
N3 N2 N1 103.5(4) .
C5 C4 C3 120.9(5) 2_665
C13 C12 C11 118.9(6) .
C10 C11 C12 118.7(5) .
C11 C10 C9 119.6(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.971(5) .
Pt1 N4 2.094(4) .
Pt1 I1 2.5975(9) .
Pt1 I2 2.6034(9) .
Cl4 C100 1.735(8) .
Cl5 C100 1.772(8) .
N4 C13 1.338(7) .
N4 C9 1.352(7) .
N1 N2 1.331(6) .
N1 C1 1.351(7) .
N1 C6 1.472(7) .
C1 C2 1.396(7) .
C5 C4 1.383(7) 2_665
C5 C3 1.392(7) .
C13 C12 1.381(8) .
C3 C4 1.396(7) .
C3 C2 1.472(7) .
C2 N3 1.364(7) .
C9 C10 1.387(8) .
C6 C7 1.481(9) .
N3 N2 1.312(6) .
N3 C8 1.467(6) .
C4 C5 1.383(7) 2_665
C12 C11 1.390(9) .
C11 C10 1.383(9) .
