X/Y Platinum(II) complexes: some features of supramolecular assembly via halogen bonding
Gitlina, Anastasiia Yu.; Petrovskii, Stanislav; Luginin, Maksim; Melnikov, Alexei S.; Rychagova, Elena A.; Ketkov, Sergey Yu.; Grachova, Elena V.; Dalton Transactions  (2023) –; doi:10.1039/D3DT02970K

data_7714130
_publ_section_title
;
 X/Y Platinum(II) complexes: some features of supramolecular assembly via
 halogen bonding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02970K
_journal_year                    2023
_chemical_formula_moiety         'C18 H12 Cl I N2 Pt S'
_chemical_formula_sum            'C18 H12 Cl I N2 Pt S'
_chemical_formula_weight         645.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2664(3)
_cell_length_b                   9.3324(2)
_cell_length_c                   23.3511(5)
_cell_measurement_reflns_used    18713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0060
_cell_measurement_theta_min      3.0510
_cell_volume                     3544.80(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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -83.00  -51.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000 -120.0000 32

  2 omega   -6.00   19.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000 -120.0000 25

  3 omega  -91.00  -49.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000   30.0000 42

  4 omega  -71.00    1.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000  -30.0000 72

  5 omega  -19.00    7.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -86.0000   21.0000 26

  6 omega   50.00   76.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686   19.0000  150.0000 26

  7 omega  -18.00   31.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686   19.0000  150.0000 49

  8 omega  -24.00    2.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000 -150.0000 26

  9 omega  -96.00  -39.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000 -150.0000 57

 10 omega   75.00  101.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000 -180.0000 26

 11 omega  -45.00  -19.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  -30.0000 26

 12 omega   17.00   43.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000   60.0000 26

 13 omega   11.00   37.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000  -30.0000 26

 14 omega  -41.00  -15.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000   60.0000 26

 15 omega   40.00   96.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686 -178.0000  -30.0000 56

 16 omega   23.00   92.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686   57.0000  120.0000 69

 17 omega   50.00   87.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686    0.0000   60.0000 37

 18 omega  -31.00   -5.00   1.0000   38.8100
omega____ theta____ kappa____ phi______ frames
    -       26.3686    0.0000   60.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0061075000
_diffrn_orient_matrix_UB_12      0.0732518000
_diffrn_orient_matrix_UB_13      0.0068782000
_diffrn_orient_matrix_UB_21      0.0383185000
_diffrn_orient_matrix_UB_22      -0.0011421000
_diffrn_orient_matrix_UB_23      -0.0144923000
_diffrn_orient_matrix_UB_31      -0.0198967000
_diffrn_orient_matrix_UB_32      0.0201941000
_diffrn_orient_matrix_UB_33      -0.0257986000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38676
_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         25.998
_diffrn_reflns_theta_min         2.663
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45290
_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_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0125P)^2^+7.6470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3279
_reflns_number_total             3470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02970k3.cif
_cod_data_source_block           11791-13692_pt4cl
_cod_database_code               7714130
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'S I Cl Pt N2 C10'
_shelx_estimated_absorpt_t_max   0.637
_shelx_estimated_absorpt_t_min   0.241
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C1(H1), C8(H8), C4(H4), C9(H9), C10(H10), C12(H12), C3(H3),
 C5(H5), C6(H6), C7(H7)
;
_shelx_res_checksum              51855
_olex2_submission_special_instructions 'No special instructions were received'