Halogen bonding between metal centers and halocarbons.
Ivanov, Daniil M.; Novikov, Alexander S.; Ananyev, Ivan V.; Kirina, Yulia V.; Kukushkin, Vadim Yu; Chemical communications (Cambridge, England) 52 (2016) 5565–5568; doi:10.1039/c6cc01107a

data_7118902
_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       '\w 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/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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'
_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)
;
_shelx_res_checksum              54118
_shelx_hkl_checksum              86118
_olex2_submission_special_instructions 'No special instructions were received'