#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:19:51 +0300 (Fri, 06 May 2016) $
#$Revision: 182609 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118913.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_7118913
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                114.480(2)
_cell_angle_beta                 99.652(2)
_cell_angle_gamma                108.236(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1743(13)
_cell_length_b                   9.2939(12)
_cell_length_c                   10.2287(14)
_cell_measurement_reflns_used    323
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     707.88(17)
_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      250(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  0.0279
_diffrn_reflns_av_unetI/netI     0.0414
_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            7400
_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         27.991
_diffrn_reflns_theta_min         2.330
_exptl_absorpt_coefficient_mu    11.695
_exptl_absorpt_correction_T_max  0.267
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.988
_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         1.525
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0344
_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          0.0724
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2510
_reflns_number_total             3410
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6cc01107a2.cif
_cod_data_source_block           250
_cod_depositor_comments
'Adding full bibliography for 7118900--7118914.cif.'
_cod_database_code               7118913
_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   0.193
_shelx_estimated_absorpt_t_max   0.256
_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 0.03771(12) Uani 1 2 d S . P
Cl1 Cl 0.0626(2) -0.0118(2) 0.2231(2) 0.0486(4) Uani 1 1 d . . .
C3 C 0.7100(11) 0.3364(11) -0.0423(9) 0.061(2) Uani 1 1 d . . .
H3A H 0.7811 0.2921 -0.0921 0.073 Uiso 1 1 calc R U .
H3B H 0.6343 0.3449 -0.1156 0.073 Uiso 1 1 calc R U .
C1 C 0.3680(9) 0.1973(8) 0.0624(7) 0.0377(15) Uani 1 1 d . . .
N1 N 0.2340(7) 0.1206(7) 0.0373(7) 0.0461(15) Uani 1 1 d . . .
C6 C 0.6217(10) 0.4597(11) 0.2287(9) 0.070(3) Uani 1 1 d . . .
H6A H 0.6981 0.4498 0.3004 0.084 Uiso 1 1 calc R U .
H6B H 0.5503 0.5021 0.2795 0.084 Uiso 1 1 calc R U .
N2 N 0.5229(7) 0.2873(8) 0.0906(7) 0.0501(16) Uani 1 1 d . . .
C2 C 0.6149(10) 0.2113(10) 0.0019(10) 0.057(2) Uani 1 1 d . . .
H2A H 0.5397 0.1001 -0.0902 0.069 Uiso 1 1 calc R U .
H2B H 0.6897 0.1887 0.0630 0.069 Uiso 1 1 calc R U .
C5 C 0.7140(10) 0.5849(10) 0.1852(10) 0.061(2) Uani 1 1 d . . .
H5A H 0.7865 0.6969 0.2776 0.074 Uiso 1 1 calc R U .
H5B H 0.6374 0.6051 0.1235 0.074 Uiso 1 1 calc R U .
C4 C 0.8127(11) 0.5155(11) 0.0962(11) 0.065(2) Uani 1 1 d . . .
H4A H 0.8665 0.5964 0.0628 0.078 Uiso 1 1 calc R U .
H4B H 0.8981 0.5094 0.1626 0.078 Uiso 1 1 calc R U .
I1S I 0.45138(6) 0.16142(6) 0.42115(5) 0.04366(13) Uani 1 1 d . . .
I3S I 0.81740(7) 0.53871(6) 0.66832(6) 0.05747(16) Uani 1 1 d . . .
I2S I 0.83314(6) 0.14494(7) 0.41443(6) 0.05161(15) Uani 1 1 d . . .
C1S C 0.7023(8) 0.2584(8) 0.5499(8) 0.0393(15) Uani 1 1 d . . .
H1SA H 0.7046 0.2234 0.6291 0.047 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 90.60(19) 2 2
N1 Pt1 Cl1 89.40(19) . 2
N1 Pt1 Cl1 89.40(19) 2 .
N1 Pt1 Cl1 90.60(19) . .
Cl1 Pt1 Cl1 180.0 2 .
C4 C3 C2 111.1(7) . .
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 179.3(9) . .
C1 N1 Pt1 176.7(6) . .
N2 C6 C5 109.5(7) . .
N2 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
N2 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
C1 N2 C2 122.0(6) . .
C1 N2 C6 122.0(6) . .
C2 N2 C6 115.2(6) . .
N2 C2 C3 109.0(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 . .
C6 C5 C4 110.6(7) . .
C6 C5 H5A 109.5 . .
C4 C5 H5A 109.5 . .
C6 C5 H5B 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C3 C4 C5 112.4(7) . .
C3 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
C3 C4 H4B 109.1 . .
C5 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
I1S C1S I2S 112.8(3) . .
I1S C1S I3S 110.8(3) . .
I2S C1S I3S 112.5(3) . .
I1S C1S H1SA 106.8 . .
I2S 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 1.969(6) 2
Pt1 N1 1.969(6) .
Pt1 Cl1 2.3142(19) 2
Pt1 Cl1 2.3142(19) .
C3 C4 1.510(12) .
C3 C2 1.500(11) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C1 N1 1.131(8) .
C1 N2 1.311(8) .
C6 N2 1.473(9) .
C6 C5 1.487(11) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
N2 C2 1.461(9) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C5 C4 1.490(12) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
I1S C1S 2.132(7) .
I3S C1S 2.145(7) .
I2S C1S 2.148(7) .
C1S H1SA 0.9900 .
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 -132.1(8)
C5 C6 N2 C2 57.9(10)
C1 N2 C2 C3 133.2(8)
C6 N2 C2 C3 -56.8(10)
C4 C3 C2 N2 53.0(10)
N2 C6 C5 C4 -54.6(10)
C2 C3 C4 C5 -54.4(11)
C6 C5 C4 C3 55.0(11)
