#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:19:51 +0300 (Fri, 06 May 2016) $
#$Revision: 182609 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118914.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_7118914
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                114.801(3)
_cell_angle_beta                 99.221(3)
_cell_angle_gamma                108.383(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1580(14)
_cell_length_b                   9.3355(14)
_cell_length_c                   10.2955(16)
_cell_measurement_reflns_used    321
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     713.20(19)
_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      300(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  0.0243
_diffrn_reflns_av_unetI/netI     0.0364
_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            7566
_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         27.999
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    11.608
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.966
_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         1.236
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.148
_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     124
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0348
_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          0.0719
_refine_ls_wR_factor_ref         0.0792
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2449
_reflns_number_total             3443
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6cc01107a2.cif
_cod_data_source_block           300
_cod_depositor_comments
'Adding full bibliography for 7118900--7118914.cif.'
_cod_original_cell_volume        713.19(19)
_cod_database_code               7118914
_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   0.194
_shelx_estimated_absorpt_t_max   0.258
_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 0.04892(12) Uani 1 2 d S . P
Cl1 Cl 0.0612(2) -0.0125(2) 0.2205(2) 0.0639(5) Uani 1 1 d . . .
C3 C 0.7099(11) 0.3380(12) -0.0416(10) 0.086(3) Uani 1 1 d . . .
H3A H 0.6353 0.3489 -0.1114 0.103 Uiso 1 1 calc R U .
H3B H 0.7790 0.2938 -0.0931 0.103 Uiso 1 1 calc R U .
C1 C 0.3673(8) 0.1966(8) 0.0614(7) 0.0501(16) Uani 1 1 d . . .
N1 N 0.2338(7) 0.1203(7) 0.0367(6) 0.0562(15) Uani 1 1 d . . .
C6 C 0.6203(10) 0.4566(11) 0.2270(9) 0.085(3) Uani 1 1 d . . .
H6A H 0.6943 0.4452 0.2969 0.103 Uiso 1 1 calc R U .
H6B H 0.5493 0.4985 0.2772 0.103 Uiso 1 1 calc R U .
N2 N 0.5219(7) 0.2866(7) 0.0901(6) 0.0637(17) Uani 1 1 d . . .
C2 C 0.6135(10) 0.2110(10) 0.0001(10) 0.076(2) Uani 1 1 d . . .
H2A H 0.5387 0.1020 -0.0913 0.091 Uiso 1 1 calc R U .
H2B H 0.6869 0.1872 0.0586 0.091 Uiso 1 1 calc R U .
C5 C 0.7157(10) 0.5837(10) 0.1876(10) 0.079(2) Uani 1 1 d . . .
H5A H 0.6416 0.6070 0.1293 0.094 Uiso 1 1 calc R U .
H5B H 0.7881 0.6926 0.2801 0.094 Uiso 1 1 calc R U .
C4 C 0.8146(10) 0.5147(11) 0.0966(11) 0.081(2) Uani 1 1 d . . .
H4A H 0.8986 0.5065 0.1600 0.097 Uiso 1 1 calc R U .
H4B H 0.8685 0.5955 0.0650 0.097 Uiso 1 1 calc R U .
I1S I 0.45066(6) 0.16116(6) 0.42082(5) 0.05660(14) Uani 1 1 d . . .
I3S I 0.81669(7) 0.53718(6) 0.66636(7) 0.07377(17) Uani 1 1 d . . .
I2S I 0.83183(6) 0.14395(7) 0.41321(6) 0.06621(16) Uani 1 1 d . . .
C1S C 0.7014(8) 0.2585(8) 0.5478(7) 0.0489(15) Uani 1 1 d . . .
H1SA H 0.7032 0.2240 0.6256 0.059 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 89.30(18) 2 .
N1 Pt1 Cl1 90.70(18) . .
N1 Pt1 Cl1 90.70(18) 2 2
N1 Pt1 Cl1 89.30(18) . 2
Cl1 Pt1 Cl1 180.0 . 2
C2 C3 C4 111.5(7) . .
C2 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
N1 C1 N2 179.4(8) . .
C1 N1 Pt1 176.7(6) . .
N2 C6 C5 110.3(7) . .
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.1 . .
C1 N2 C2 121.6(6) . .
C1 N2 C6 122.4(5) . .
C2 N2 C6 115.3(6) . .
N2 C2 C3 108.8(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 110.9(7) . .
C4 C5 H5A 109.5 . .
C6 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C6 C5 H5B 109.5 . .
H5A C5 H5B 108.1 . .
C5 C4 C3 111.7(6) . .
C5 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
C5 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
I1S C1S I2S 112.8(3) . .
I1S C1S I3S 111.1(3) . .
I2S C1S I3S 112.8(3) . .
I1S C1S H1SA 106.5 . .
I2S 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 1.964(5) 2
Pt1 N1 1.964(5) .
Pt1 Cl1 2.311(2) .
Pt1 Cl1 2.311(2) 2
C3 C2 1.503(11) .
C3 C4 1.503(12) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C1 N1 1.125(8) .
C1 N2 1.306(8) .
C6 N2 1.460(9) .
C6 C5 1.483(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N2 C2 1.460(8) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C5 C4 1.499(11) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
I1S C1S 2.129(6) .
I3S C1S 2.136(6) .
I2S C1S 2.141(6) .
C1S H1SA 0.9800 .
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 -132.7(8)
C5 C6 N2 C2 57.1(11)
C1 N2 C2 C3 133.3(8)
C6 N2 C2 C3 -56.4(10)
C4 C3 C2 N2 53.7(10)
N2 C6 C5 C4 -53.8(10)
C6 C5 C4 C3 54.2(11)
C2 C3 C4 C5 -54.6(11)
