#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:19:51 +0300 (Fri, 06 May 2016) $
#$Revision: 182609 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118907.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_7118907
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         'C10 H20 Cl2 N4 Pt, 2(C H I3)'
_chemical_formula_sum            'C12 H22 Cl2 I6 N4 Pt'
_chemical_formula_weight         1249.72
_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                104.013(5)
_cell_angle_beta                 98.930(5)
_cell_angle_gamma                116.223(7)
_cell_formula_units_Z            1
_cell_length_a                   8.2473(6)
_cell_length_b                   8.7723(6)
_cell_length_c                   11.3779(6)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     683.18(10)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_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     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7562
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.763
_exptl_absorpt_coefficient_mu    12.115
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.038
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0300
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0701
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3409
_reflns_number_total             3982
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6cc01107a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7118900--7118914.cif.'
_cod_original_cell_volume        683.18(9)
_cod_database_code               7118907
_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   0.149
_shelx_estimated_absorpt_t_max   0.324
_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 0.5000 0.5000 0.01457(7) Uani 1 2 d S . P
I2S I -0.02760(4) 0.58981(4) 0.17385(3) 0.01844(8) Uani 1 1 d . . .
I1S I -0.03066(5) 0.99163(4) 0.17539(3) 0.01918(8) Uani 1 1 d . . .
I3S I 0.36284(5) 0.94484(5) 0.13234(4) 0.02815(10) Uani 1 1 d . . .
Cl1 Cl -0.16292(16) 0.27335(16) 0.30236(11) 0.0168(2) Uani 1 1 d . . .
N1 N 0.2385(6) 0.5601(6) 0.4591(4) 0.0193(9) Uani 1 1 d . . .
N2 N 0.5134(6) 0.6112(6) 0.3821(4) 0.0229(10) Uani 1 1 d . . .
C1S C 0.0640(7) 0.8067(7) 0.0996(5) 0.0176(10) Uani 1 1 d . . .
H1S H 0.0024 0.7519 0.0056 0.021 Uiso 1 1 calc R U .
C1 C 0.3706(7) 0.5894(7) 0.4246(5) 0.0196(10) Uani 1 1 d . . .
C4 C 0.4900(7) 0.4598(7) 0.2779(5) 0.0191(10) Uani 1 1 d . . .
H4A H 0.3895 0.3446 0.2792 0.023 Uiso 1 1 calc R U .
H4B H 0.6096 0.4562 0.2913 0.023 Uiso 1 1 calc R U .
C5 C 0.4388(9) 0.4741(9) 0.1497(5) 0.0315(13) Uani 1 1 d . . .
H5A H 0.4177 0.3666 0.0833 0.047 Uiso 1 1 calc R U .
H5B H 0.5425 0.5830 0.1453 0.047 Uiso 1 1 calc R U .
H5C H 0.3229 0.4821 0.1371 0.047 Uiso 1 1 calc R U .
C2 C 0.7022(8) 0.7807(8) 0.4358(6) 0.0313(13) Uani 1 1 d . . .
H2A H 0.7841 0.7686 0.5021 0.038 Uiso 1 1 calc R U .
H2B H 0.7628 0.7961 0.3677 0.038 Uiso 1 1 calc R U .
C3 C 0.6891(10) 0.9434(9) 0.4915(6) 0.0404(16) Uani 1 1 d . . .
H3A H 0.5982 0.9495 0.4289 0.061 Uiso 1 1 calc R U .
H3B H 0.8138 1.0520 0.5158 0.061 Uiso 1 1 calc R U .
H3C H 0.6464 0.9370 0.5668 0.061 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'
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'
N N 0.0061 0.0033 '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_566
N1 Pt1 Cl1 89.39(13) . .
N1 Pt1 Cl1 90.61(13) 2_566 .
N1 Pt1 Cl1 90.61(13) . 2_566
N1 Pt1 Cl1 89.39(13) 2_566 2_566
Cl1 Pt1 Cl1 180.00(6) . 2_566
C1 N1 Pt1 174.4(4) . .
C1 N2 C4 118.3(4) . .
C1 N2 C2 123.5(5) . .
C4 N2 C2 118.1(4) . .
I3S C1S I2S 112.3(2) . .
I3S C1S I1S 111.3(2) . .
I2S C1S I1S 110.5(2) . .
I3S C1S H1S 107.5 . .
I2S C1S H1S 107.5 . .
I1S C1S H1S 107.5 . .
N1 C1 N2 176.4(6) . .
N2 C4 C5 112.7(5) . .
N2 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
N2 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C2 N2 112.7(5) . .
C3 C2 H2A 109.1 . .
N2 C2 H2A 109.1 . .
C3 C2 H2B 109.1 . .
N2 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 1.962(4) .
Pt1 N1 1.962(4) 2_566
Pt1 Cl1 2.3132(12) .
Pt1 Cl1 2.3132(12) 2_566
I2S C1S 2.147(5) .
I1S C1S 2.153(5) .
I3S C1S 2.130(5) .
N1 C1 1.158(7) .
N2 C1 1.296(7) .
N2 C4 1.466(6) .
N2 C2 1.492(7) .
C1S H1S 1.0000 .
C4 C5 1.505(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C2 C3 1.473(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
