#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:19:51 +0300 (Fri, 06 May 2016) $
#$Revision: 182609 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118900.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_7118900
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
_atom_sites_solution_primary     direct
_audit_creation_date             2015-12-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-01-11 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                113.841(9)
_cell_angle_beta                 100.430(6)
_cell_angle_gamma                108.001(7)
_cell_formula_units_Z            1
_cell_length_a                   9.1654(5)
_cell_length_b                   9.1839(8)
_cell_length_c                   10.0995(10)
_cell_measurement_reflns_used    2619
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3990
_cell_measurement_theta_min      3.9130
_cell_volume                     692.27(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details
;
  1 omega  -86.00  -35.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031 -178.0000   60.0000 51

  2 omega  -60.00   51.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031   19.0000  -60.0000 111

  3 omega  -40.00   50.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031   38.0000    0.0000 90

  4 omega   -7.00   35.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   77.0000 -180.0000 42

  5 omega   36.00   64.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406  -99.0000  -60.0000 28

  6 omega   -5.00   78.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   77.0000   60.0000 83

  7 omega   71.00   99.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406 -178.0000  -30.0000 28

  8 omega  -91.00   -1.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -      -22.4031  -57.0000  150.0000 90

  9 omega    2.00   45.00   1.0000    3.8000
omega____ theta____ kappa____ phi______ frames
    -       23.3406   57.0000   30.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0070255000
_diffrn_orient_matrix_UB_12      -0.0745669000
_diffrn_orient_matrix_UB_13      0.0005063000
_diffrn_orient_matrix_UB_21      -0.0208836000
_diffrn_orient_matrix_UB_22      0.0202863000
_diffrn_orient_matrix_UB_23      0.0675309000
_diffrn_orient_matrix_UB_31      -0.0840860000
_diffrn_orient_matrix_UB_32      -0.0522382000
_diffrn_orient_matrix_UB_33      -0.0465514000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.180
_diffrn_reflns_theta_min         2.765
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.055
_exptl_crystal_F_000             564
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0379
_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)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3051
_reflns_number_total             3928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01107a2.cif
_cod_data_source_block           0exp_dantemp100_1
_cod_depositor_comments
'Adding full bibliography for 7118900--7118914.cif.'
_cod_original_cell_volume        692.27(11)
_cod_database_code               7118900
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'Pt C14 H22 Cl2 I6 N4'
_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.
;
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.02254(11) Uani 1 2 d S T P
I1S I 0.45291(5) 0.16225(6) 0.42257(6) 0.02719(13) Uani 1 1 d . . .
I2S I 0.83564(6) 0.14713(6) 0.41651(6) 0.03187(14) Uani 1 1 d . . .
I3S I 0.81842(6) 0.54174(6) 0.67220(7) 0.03542(15) Uani 1 1 d . . .
Cl1 Cl 0.06431(19) -0.0106(2) 0.2287(2) 0.0250(4) Uani 1 1 d . . .
N1 N 0.2335(7) 0.1208(7) 0.0376(7) 0.0259(14) Uani 1 1 d . . .
N2 N 0.5247(7) 0.2872(8) 0.0927(8) 0.0321(16) Uani 1 1 d . . .
C1S C 0.7067(8) 0.2596(9) 0.5535(8) 0.0240(15) Uani 1 1 d . . .
H1S H 0.7105 0.2239 0.6329 0.029 Uiso 1 1 calc R . .
C1 C 0.3701(9) 0.1970(9) 0.0621(9) 0.0265(16) Uani 1 1 d . . .
C2 C 0.6152(9) 0.2103(9) 0.0031(9) 0.0295(18) Uani 1 1 d . . .
H2A H 0.5400 0.0992 -0.0881 0.035 Uiso 1 1 calc R . .
H2B H 0.6909 0.1883 0.0648 0.035 Uiso 1 1 calc R . .
C6 C 0.6220(9) 0.4609(10) 0.2306(9) 0.0345(19) Uani 1 1 d . . .
H6A H 0.6989 0.4530 0.3042 0.041 Uiso 1 1 calc R . .
H6B H 0.5505 0.5027 0.2796 0.041 Uiso 1 1 calc R . .
C5 C 0.7140(9) 0.5876(10) 0.1831(10) 0.036(2) Uani 1 1 d . . .
H5A H 0.6365 0.6053 0.1189 0.043 Uiso 1 1 calc R . .
H5B H 0.7848 0.7004 0.2745 0.043 Uiso 1 1 calc R . .
C4 C 0.8141(9) 0.5195(10) 0.0963(11) 0.037(2) Uani 1 1 d . . .
H4A H 0.8990 0.5135 0.1641 0.045 Uiso 1 1 calc R . .
H4B H 0.8671 0.5998 0.0623 0.045 Uiso 1 1 calc R . .
C3 C 0.7088(9) 0.3372(11) -0.0440(10) 0.037(2) Uani 1 1 d . . .
H3A H 0.6320 0.3455 -0.1173 0.045 Uiso 1 1 calc R . .
H3B H 0.7783 0.2930 -0.0944 0.045 Uiso 1 1 calc R . .
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
Cl1 Pt1 Cl1 180.0 . 2
N1 Pt1 Cl1 90.8(2) 2 2
N1 Pt1 Cl1 89.2(2) 2 .
N1 Pt1 Cl1 89.2(2) . 2
N1 Pt1 Cl1 90.8(2) . .
N1 Pt1 N1 180.0 . 2
C1 N1 Pt1 177.7(6) . .
C1 N2 C2 121.2(6) . .
C1 N2 C6 122.1(6) . .
C2 N2 C6 116.1(6) . .
I1S C1S I3S 109.9(3) . .
I1S C1S H1S 107.0 . .
I2S C1S I1S 112.6(3) . .
I2S C1S I3S 113.0(3) . .
I2S C1S H1S 107.0 . .
I3S C1S H1S 107.0 . .
N1 C1 N2 178.3(8) . .
N2 C2 H2A 109.9 . .
N2 C2 H2B 109.9 . .
N2 C2 C3 108.7(6) . .
H2A C2 H2B 108.3 . .
C3 C2 H2A 109.9 . .
C3 C2 H2B 109.9 . .
N2 C6 H6A 109.9 . .
N2 C6 H6B 109.9 . .
N2 C6 C5 109.0(7) . .
H6A C6 H6B 108.3 . .
C5 C6 H6A 109.9 . .
C5 C6 H6B 109.9 . .
C6 C5 H5A 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C4 C5 C6 111.0(7) . .
C4 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C5 C4 H4A 109.4 . .
C5 C4 H4B 109.4 . .
C5 C4 C3 111.3(6) . .
H4A C4 H4B 108.0 . .
C3 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
C2 C3 C4 111.1(7) . .
C2 C3 H3A 109.4 . .
C2 C3 H3B 109.4 . .
C4 C3 H3A 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl1 2.327(2) 2
Pt1 Cl1 2.327(2) .
Pt1 N1 1.963(6) .
Pt1 N1 1.963(6) 2
I1S C1S 2.146(7) .
I2S C1S 2.137(7) .
I3S C1S 2.146(7) .
N1 C1 1.152(9) .
N2 C1 1.303(9) .
N2 C2 1.458(8) .
N2 C6 1.468(9) .
C1S H1S 0.9800 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.516(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C5 1.512(11) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C4 1.485(11) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C3 1.526(11) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
