#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:19:51 +0300 (Fri, 06 May 2016) $
#$Revision: 182609 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118901.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_7118901
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_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                113.561(7)
_cell_angle_beta                 100.692(7)
_cell_angle_gamma                107.883(7)
_cell_formula_units_Z            1
_cell_length_a                   9.1564(6)
_cell_length_b                   9.1703(8)
_cell_length_c                   10.0589(8)
_cell_measurement_temperature    100(2)
_cell_volume                     689.26(12)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5979
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_min         2.674
_exptl_absorpt_coefficient_mu    12.011
_exptl_crystal_density_diffrn    3.069
_exptl_crystal_F_000             564
_refine_diff_density_max         2.223
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0365
_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          0.0835
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2831
_reflns_number_total             3319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01107a2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7118900--7118914.cif.'
_cod_original_cell_volume        689.26(10)
_cod_database_code               7118901
_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.
;
_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 0.01558(12) Uani 1 2 d S . P
Cl1 Cl 0.06475(19) -0.0103(2) 0.23069(19) 0.0155(4) Uani 1 1 d . . .
C3 C 0.7082(9) 0.3360(10) -0.0468(9) 0.0243(18) Uani 1 1 d . . .
H3A H 0.7796 0.2913 -0.0979 0.029 Uiso 1 1 calc R U .
H3B H 0.6283 0.3426 -0.1228 0.029 Uiso 1 1 calc R U .
C1 C 0.3709(8) 0.1971(9) 0.0644(8) 0.0157(15) Uani 1 1 d . . .
N1 N 0.2341(7) 0.1202(8) 0.0383(7) 0.0203(15) Uani 1 1 d . . .
C6 C 0.6216(9) 0.4625(9) 0.2316(8) 0.0213(18) Uani 1 1 d . . .
H6A H 0.7004 0.4564 0.3090 0.026 Uiso 1 1 calc R U .
H6B H 0.5471 0.5041 0.2798 0.026 Uiso 1 1 calc R U .
N2 N 0.5257(7) 0.2865(8) 0.0937(7) 0.0227(16) Uani 1 1 d . . .
C2 C 0.6164(9) 0.2095(10) 0.0039(9) 0.0213(17) Uani 1 1 d . . .
H2A H 0.5396 0.0954 -0.0882 0.026 Uiso 1 1 calc R U .
H2B H 0.6954 0.1889 0.0679 0.026 Uiso 1 1 calc R U .
C5 C 0.7129(9) 0.5886(10) 0.1833(9) 0.0251(18) Uani 1 1 d . . .
H5A H 0.7848 0.7035 0.2768 0.030 Uiso 1 1 calc R U .
H5B H 0.6330 0.6066 0.1177 0.030 Uiso 1 1 calc R U .
C4 C 0.8148(9) 0.5229(10) 0.0954(9) 0.0269(19) Uani 1 1 d . . .
H4A H 0.9038 0.5190 0.1649 0.032 Uiso 1 1 calc R U .
H4B H 0.8658 0.6049 0.0593 0.032 Uiso 1 1 calc R U .
I1S I 0.45295(6) 0.16232(6) 0.42262(5) 0.01900(13) Uani 1 1 d . . .
I3S I 0.81845(6) 0.54290(6) 0.67318(6) 0.02428(14) Uani 1 1 d . . .
I2S I 0.83658(6) 0.14762(6) 0.41715(6) 0.02245(14) Uani 1 1 d . . .
C1S C 0.7065(8) 0.2623(9) 0.5540(8) 0.0161(15) Uani 1 1 d . . .
H1SA H 0.7107 0.2261 0.6357 0.019 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 89.4(2) . 2
N1 Pt1 Cl1 90.6(2) 2 2
N1 Pt1 Cl1 90.6(2) . .
N1 Pt1 Cl1 89.4(2) 2 .
Cl1 Pt1 Cl1 180.0 2 .
C4 C3 C2 110.7(6) . .
C4 C3 H3A 109.5 . .
C2 C3 H3A 109.5 . .
C4 C3 H3B 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 108.1 . .
N1 C1 N2 179.0(9) . .
C1 N1 Pt1 177.1(6) . .
N2 C6 C5 109.2(6) . .
N2 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
N2 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.3 . .
C1 N2 C2 121.6(6) . .
C1 N2 C6 121.0(5) . .
C2 N2 C6 116.9(5) . .
N2 C2 C3 108.8(7) . .
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 112.1(7) . .
C6 C5 H5A 109.2 . .
C4 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C4 C3 110.9(6) . .
C5 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.0 . .
I2S C1S I1S 112.4(3) . .
I2S C1S I3S 113.4(3) . .
I1S C1S I3S 111.0(3) . .
I2S C1S H1SA 106.5 . .
I1S C1S H1SA 106.5 . .
I3S C1S H1SA 106.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 1.965(6) .
Pt1 N1 1.965(6) 2
Pt1 Cl1 2.3330(19) 2
Pt1 Cl1 2.3330(19) .
C3 C4 1.559(10) .
C3 C2 1.532(11) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C1 N1 1.150(8) .
C1 N2 1.306(8) .
C6 N2 1.479(8) .
C6 C5 1.509(11) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
N2 C2 1.460(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C5 C4 1.497(10) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
I1S C1S 2.136(7) .
I3S C1S 2.137(7) .
I2S C1S 2.154(7) .
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 -131.0(8)
C5 C6 N2 C2 56.4(10)
C1 N2 C2 C3 130.9(8)
C6 N2 C2 C3 -56.5(9)
C4 C3 C2 N2 53.1(9)
N2 C6 C5 C4 -53.7(9)
C6 C5 C4 C3 54.9(10)
C2 C3 C4 C5 -54.5(10)
