#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:19:51 +0300 (Fri, 06 May 2016) $
#$Revision: 182609 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/89/7118902.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_7118902
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                114.930(9)
_cell_angle_beta                 99.180(10)
_cell_angle_gamma                108.364(10)
_cell_formula_units_Z            1
_cell_length_a                   9.1806(11)
_cell_length_b                   9.3566(9)
_cell_length_c                   10.3153(10)
_cell_measurement_reflns_used    1592
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      30.1400
_cell_measurement_theta_min      2.6494
_cell_volume                     717.25(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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      300.00(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_details
;
  1 omega  -26.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031  -77.0000   60.0000 31

  2 omega  -25.00   16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031  -99.0000  -30.0000 41

  3 omega  -88.00  -62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031 -178.0000 -150.0000 26

  4 omega  -42.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031   57.0000  -60.0000 88

  5 omega  -33.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031   57.0000   60.0000 81

  6 omega  -38.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4031   57.0000 -180.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0070004000
_diffrn_orient_matrix_UB_12      -0.0356457000
_diffrn_orient_matrix_UB_13      0.0480013000
_diffrn_orient_matrix_UB_21      -0.0800838000
_diffrn_orient_matrix_UB_22      -0.0119571000
_diffrn_orient_matrix_UB_23      0.0005419000
_diffrn_orient_matrix_UB_31      -0.0320750000
_diffrn_orient_matrix_UB_32      -0.0844594000
_diffrn_orient_matrix_UB_33      -0.0647707000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5354
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.207
_diffrn_reflns_theta_min         2.655
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.949
_exptl_crystal_F_000             564
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0420
_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)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2422
_reflns_number_total             3528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01107a2.cif
_cod_data_source_block           0exp_dantemp300
_cod_depositor_comments
'Adding full bibliography for 7118900--7118914.cif.'
_cod_original_cell_volume        717.26(14)
_cod_database_code               7118902
_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 97.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_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:
 C6(H6A,H6B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), 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 0.5000 0.5000 0.5000 0.04914(16) Uani 1 2 d S T P
I1S I 0.95125(7) 0.66159(7) 0.92159(7) 0.05858(19) Uani 1 1 d . . .
I2S I 1.33241(8) 0.64454(8) 0.91362(8) 0.0685(2) Uani 1 1 d . . .
I3S I 1.31676(9) 1.03724(8) 1.16624(9) 0.0769(3) Uani 1 1 d . . .
Cl1 Cl 0.5613(3) 0.4858(3) 0.7216(3) 0.0590(6) Uani 1 1 d . . .
N1 N 0.2664(8) 0.3798(9) 0.4627(8) 0.057(2) Uani 1 1 d . . .
N2 N -0.0229(8) 0.2143(9) 0.4104(9) 0.066(2) Uani 1 1 d . . .
C1S C 1.2035(10) 0.7611(10) 1.0497(10) 0.055(2) Uani 1 1 d . . .
H1S H 1.2057 0.7275 1.1277 0.066 Uiso 1 1 calc R . .
C1 C 0.1314(10) 0.3024(10) 0.4375(9) 0.046(2) Uani 1 1 d . . .
C6 C -0.1192(12) 0.0438(13) 0.2718(12) 0.085(4) Uani 1 1 d . . .
H6A H -0.0472 0.0006 0.2248 0.103 Uiso 1 1 calc R . .
H6B H -0.1907 0.0545 0.1998 0.103 Uiso 1 1 calc R . .
C2 C -0.1093(12) 0.2885(12) 0.5016(13) 0.073(3) Uani 1 1 d . . .
H2A H -0.1808 0.3162 0.4459 0.088 Uiso 1 1 calc R . .
H2B H -0.0322 0.3960 0.5931 0.088 Uiso 1 1 calc R . .
C4 C -0.3143(13) -0.0174(13) 0.4032(14) 0.082(3) Uani 1 1 d . . .
H4A H -0.3626 -0.0984 0.4362 0.098 Uiso 1 1 calc R . .
H4B H -0.4020 -0.0129 0.3410 0.098 Uiso 1 1 calc R . .
C5 C -0.2169(13) -0.0784(13) 0.3135(13) 0.081(3) Uani 1 1 d . . .
H5A H -0.2894 -0.1870 0.2209 0.098 Uiso 1 1 calc R . .
H5B H -0.1435 -0.1034 0.3703 0.098 Uiso 1 1 calc R . .
C3 C -0.2075(14) 0.1658(15) 0.5436(13) 0.088(4) Uani 1 1 d . . .
H3A H -0.2771 0.2117 0.5926 0.106 Uiso 1 1 calc R . .
H3B H -0.1348 0.1564 0.6158 0.106 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_666
N1 Pt1 Cl1 90.6(3) . 2_666
N1 Pt1 Cl1 89.4(3) . .
N1 Pt1 Cl1 89.4(3) 2_666 2_666
N1 Pt1 Cl1 90.6(3) 2_666 .
N1 Pt1 N1 180.0(5) 2_666 .
C1 N1 Pt1 176.6(7) . .
C1 N2 C6 120.7(7) . .
C1 N2 C2 121.6(7) . .
C2 N2 C6 117.1(8) . .
I1S C1S I2S 112.3(4) . .
I1S C1S H1S 106.6 . .
I2S C1S H1S 106.6 . .
I3S C1S I1S 111.1(4) . .
I3S C1S I2S 113.2(4) . .
I3S C1S H1S 106.6 . .
N1 C1 N2 179.3(10) . .
N2 C6 H6A 110.0 . .
N2 C6 H6B 110.0 . .
N2 C6 C5 108.5(9) . .
H6A C6 H6B 108.4 . .
C5 C6 H6A 110.0 . .
C5 C6 H6B 110.0 . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
N2 C2 C3 110.9(8) . .
H2A C2 H2B 108.1 . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H4A C4 H4B 108.1 . .
C5 C4 H4A 109.5 . .
C5 C4 H4B 109.5 . .
C5 C4 C3 110.6(8) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C6 C5 H5A 108.4 . .
C6 C5 H5B 108.4 . .
C4 C5 C6 115.3(9) . .
C4 C5 H5A 108.4 . .
C4 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
C2 C3 C4 111.8(9) . .
C2 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Cl1 2.335(3) 2_666
Pt1 Cl1 2.335(3) .
Pt1 N1 1.965(7) 2_666
Pt1 N1 1.965(7) .
I1S C1S 2.145(9) .
I2S C1S 2.148(8) .
I3S C1S 2.119(8) .
N1 C1 1.141(10) .
N2 C1 1.307(10) .
N2 C6 1.468(10) .
N2 C2 1.425(10) .
C1S H1S 0.9800 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C5 1.479(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.488(14) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C4 C5 1.457(13) .
C4 C3 1.547(14) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
