#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:19:51 +0300 (Fri, 06 May 2016) $
#$Revision: 182609 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118911.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_7118911
loop_
_publ_author_name
'Ivanov, Daniil M.'
'Novikov, Alexander S.'
'Ananyev, Ivan V.'
'Kirina, Yulia V.'
'Kukushkin, Vadim Yu'
_publ_section_title
;
 Halogen bonding between metal centers and halocarbons.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5565
_journal_page_last               5568
_journal_paper_doi               10.1039/c6cc01107a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C12 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C14 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1273.74
_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-2014/6
_audit_update_record
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                113.897(3)
_cell_angle_beta                 100.373(3)
_cell_angle_gamma                107.948(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1680(15)
_cell_length_b                   9.1918(15)
_cell_length_c                   10.1090(16)
_cell_measurement_reflns_used    377
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     693.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.353
_exptl_absorpt_coefficient_mu    11.930
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0333
_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)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2623
_reflns_number_total             3348
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6cc01107a2.cif
_cod_data_source_block           150
_cod_depositor_comments
'Adding full bibliography for 7118900--7118914.cif.'
_cod_database_code               7118911
_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.
;
_shelx_estimated_absorpt_t_min   0.188
_shelx_estimated_absorpt_t_max   0.251
_shelxl_version_number           2014/6
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
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.0000 0.0000 0.0000 0.02128(10) Uani 1 2 d S . P
Cl1 Cl 0.0641(2) -0.0100(2) 0.22790(19) 0.0268(4) Uani 1 1 d . . .
C3 C 0.7094(10) 0.3386(10) -0.0457(8) 0.0345(18) Uani 1 1 d . . .
H3A H 0.7802 0.2934 -0.0974 0.041 Uiso 1 1 calc R U .
H3B H 0.6309 0.3471 -0.1203 0.041 Uiso 1 1 calc R U .
C1 C 0.3702(9) 0.1973(8) 0.0638(8) 0.0242(15) Uani 1 1 d . . .
N1 N 0.2334(7) 0.1198(7) 0.0370(6) 0.0254(13) Uani 1 1 d . . .
C6 C 0.6214(9) 0.4619(10) 0.2308(9) 0.037(2) Uani 1 1 d . . .
H6A H 0.6992 0.4535 0.3061 0.045 Uiso 1 1 calc R U .
H6B H 0.5485 0.5050 0.2805 0.045 Uiso 1 1 calc R U .
N2 N 0.5234(7) 0.2872(8) 0.0928(7) 0.0320(15) Uani 1 1 d . . .
C2 C 0.6146(9) 0.2097(9) 0.0026(9) 0.0329(18) Uani 1 1 d . . .
H2A H 0.5379 0.0963 -0.0904 0.039 Uiso 1 1 calc R U .
H2B H 0.6920 0.1875 0.0654 0.039 Uiso 1 1 calc R U .
C5 C 0.7144(9) 0.5885(9) 0.1846(9) 0.0314(17) Uani 1 1 d . . .
H5A H 0.6362 0.6098 0.1217 0.038 Uiso 1 1 calc R U .
H5B H 0.7884 0.7021 0.2785 0.038 Uiso 1 1 calc R U .
C4 C 0.8136(9) 0.5189(10) 0.0932(10) 0.0364(18) Uani 1 1 d . . .
H4A H 0.9016 0.5129 0.1607 0.044 Uiso 1 1 calc R U .
H4B H 0.8658 0.6011 0.0581 0.044 Uiso 1 1 calc R U .
I1S I 0.45221(6) 0.16193(6) 0.42183(5) 0.02460(11) Uani 1 1 d . . .
I3S I 0.81820(6) 0.54150(6) 0.67171(6) 0.03192(13) Uani 1 1 d . . .
I2S I 0.83544(6) 0.14655(6) 0.41637(5) 0.02894(12) Uani 1 1 d . . .
C1S C 0.7057(8) 0.2574(8) 0.5513(7) 0.0220(14) Uani 1 1 d . . .
H1SA H 0.7093 0.2208 0.6321 0.026 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
_geom_angle_site_symmetry_3
N1 Pt1 N1 180.0 2 .
N1 Pt1 Cl1 90.77(18) 2 2
N1 Pt1 Cl1 89.23(18) . 2
N1 Pt1 Cl1 89.23(18) 2 .
N1 Pt1 Cl1 90.77(18) . .
Cl1 Pt1 Cl1 180.0 2 .
C4 C3 C2 111.0(6) . .
C4 C3 H3A 109.4 . .
C2 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
C2 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N1 C1 N2 178.5(8) . .
C1 N1 Pt1 176.7(6) . .
N2 C6 C5 109.6(6) . .
N2 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
N2 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C1 N2 C2 121.4(6) . .
C1 N2 C6 122.1(6) . .
C2 N2 C6 116.0(6) . .
N2 C2 C3 108.7(6) . .
N2 C2 H2A 109.9 . .
C3 C2 H2A 109.9 . .
N2 C2 H2B 109.9 . .
C3 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
C4 C5 C6 111.6(6) . .
C4 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
C4 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
C5 C4 C3 111.9(6) . .
C5 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
C5 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
I2S C1S I1S 113.4(3) . .
I2S C1S I3S 112.9(3) . .
I1S C1S I3S 109.7(3) . .
I2S C1S H1SA 106.8 . .
I1S C1S H1SA 106.8 . .
I3S C1S H1SA 106.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 1.964(5) 2
Pt1 N1 1.964(5) .
Pt1 Cl1 2.3190(18) 2
Pt1 Cl1 2.3190(18) .
C3 C4 1.512(10) .
C3 C2 1.544(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C1 N1 1.151(9) .
C1 N2 1.297(9) .
C6 N2 1.475(9) .
C6 C5 1.507(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
N2 C2 1.468(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C5 C4 1.507(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
I1S C1S 2.145(7) .
I3S C1S 2.163(6) .
I2S C1S 2.126(6) .
C1S H1SA 1.0000 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 C6 N2 C1 -132.0(8)
C5 C6 N2 C2 56.7(9)
C1 N2 C2 C3 132.2(8)
C6 N2 C2 C3 -56.4(9)
C4 C3 C2 N2 53.4(9)
N2 C6 C5 C4 -53.3(9)
C6 C5 C4 C3 54.5(9)
C2 C3 C4 C5 -54.3(9)
