Crystal engineering with ambidentate thiocyanate: thiocyanate nitrogen as a halogen bond acceptor in platinum(ii) complexes
Antonova, Elina V.; Kashina, Maria V.; Ivanov, Daniil M.; Bokach, Nadezhda A.; Kinzhalov, Mikhail A.; CrystEngComm 27 (2025) 6942–6948; doi:10.1039/D5CE00678C

data_7250970
_publ_section_title
;
 Crystal engineering with ambidentate thiocyanate: thiocyanate nitrogen as
 a halogen bond acceptor in platinum(ii) complexes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6942
_journal_page_last               6948
_journal_paper_doi               10.1039/D5CE00678C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C19 H11 I2 N3 Pt S, C H Cl3'
_chemical_formula_sum            'C20 H12 Cl3 I2 N3 Pt S'
_chemical_formula_weight         881.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-03
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-02 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.352(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2357(2)
_cell_length_b                   9.5567(2)
_cell_length_c                   26.4572(5)
_cell_measurement_reflns_used    12082
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      75.7000
_cell_measurement_theta_min      3.3470
_cell_volume                     2328.45(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -80.00  22.00   0.50    0.35    --  -47.13 100.00 -33.00  204
  2  \w      7.00  72.00   0.50    0.35    --   47.13-100.00-138.00  130
  3  \w   -155.00 -85.00   0.50    1.39    -- -105.31-100.00-138.00  140
  4  \w   -100.00 -50.00   0.50    1.39    -- -105.31 100.00 -33.00  100
  5  \w     64.00  98.00   0.50    1.39    --  105.31-100.00-138.00   68
  6  \w    114.00 176.00   0.50    1.39    --  105.31 100.00 -33.00  124
  7  \w    -26.00  28.00   0.50    0.35    --  -47.13  19.00  90.00  108
  8  \w   -114.00 -76.00   0.50    0.35    --  -47.13-125.00 -60.00   76
  9  \w   -116.00 -79.00   0.50    0.35    --  -47.13-125.00   0.00   74
 10  \w   -113.00 -73.00   0.50    0.35    --  -47.13-125.00  30.00   80
 11  \w   -176.00-149.00   0.50    1.39    -- -105.31 -77.00 -90.00   54
 12  \w    -60.00 -34.00   0.50    1.39    -- -105.31  61.00 -60.00   52
 13  \w   -170.00-143.00   0.50    1.39    -- -105.31 -30.00-120.00   54
 14  \w    -68.00 -33.00   0.50    1.39    -- -105.31  61.00 -30.00   70
 15  \w   -168.00-143.00   0.50    1.39    -- -105.31 -15.00 120.00   50
 16  \w   -117.00 -92.00   0.50    1.39    -- -105.31 -15.00 120.00   50
 17  \w   -137.00 -95.00   0.50    1.39    -- -105.31 -30.00-120.00   84
 18  \w    -71.00 -39.00   0.50    1.39    -- -105.31  61.00  90.00   64
 19  \w     78.00 106.00   0.50    1.39    --  105.31 -77.00-150.00   56
 20  \w     34.00  63.00   0.50    1.39    --  105.31 -61.00 120.00   58
 21  \w     33.00  58.00   0.50    1.39    --  105.31 -61.00   0.00   50
 22  \w     33.00  71.00   0.50    1.39    --  105.31 -61.00-150.00   76
 23  \w     36.00  62.00   0.50    1.39    --  105.31 -77.00-180.00   52
 24  \w     40.00  70.00   0.50    1.39    --  105.31 -61.00  60.00   60
 25  \w     34.00  68.00   0.50    1.39    --  105.31 -61.00  90.00   68
 26  \w     34.00  71.00   0.50    1.39    --  105.31 -61.00  30.00   74
 27  \w     90.00 116.00   0.50    1.39    --  105.31 100.00 -33.00   52
 28  \w      2.00  28.00   0.50    0.35    --  -47.13  19.00  30.00   52
 29  \w     33.00 108.00   0.50    0.35    --   47.13  77.00  60.00  150
 30  \w     17.00  42.00   0.50    0.35    --   47.13 -37.00 -60.00   50
 31  \w    -60.00 -33.00   0.50    1.39    -- -105.31 125.00-150.00   54
 32  \w    -98.00 -73.00   0.50    1.39    -- -105.31-125.00-150.00   50
 33  \w   -106.00 -76.00   0.50    1.39    -- -105.31 107.00 -64.23   60
 34  \w    -59.00 -33.00   0.50    1.39    -- -105.31 125.00-180.00   52
 35  \w   -110.00 -84.00   0.50    1.39    -- -105.31 125.00  60.00   52
 36  \w    -73.00 -60.50   0.50    1.39    -- -105.31 125.00  60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0382565000
_diffrn_orient_matrix_UB_12      -0.0094336000
_diffrn_orient_matrix_UB_13      0.0555818000
_diffrn_orient_matrix_UB_21      0.0474991000
_diffrn_orient_matrix_UB_22      0.1532229000
_diffrn_orient_matrix_UB_23      0.0084245000
_diffrn_orient_matrix_UB_31      -0.1557878000
_diffrn_orient_matrix_UB_32      0.0490651000
_diffrn_orient_matrix_UB_33      -0.0158410000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18129
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.486
_diffrn_reflns_theta_max         67.486
_diffrn_reflns_theta_min         3.351
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    36.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.515
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.464
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0432
_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/[\s^2^(Fo^2^)+(0.0741P)^2^+18.1341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3786
_reflns_number_total             4178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00678c5.cif
_cod_data_source_block           17811_sev-534_1
_cod_depositor_comments
'Adding full bibliography for 7250969--7250973.cif.'
_cod_database_code               7250970
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.160
_shelx_estimated_absorpt_t_min   0.074
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C2(H2), C17(H17), C8(H8), C11(H11), C9(H9), C5(H5),
 C3(H3), C10(H10), C4(H4)
;
_shelx_res_checksum              60767
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 11.170
_oxdiff_exptl_absorpt_empirical_full_min 0.476