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_7250971
_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         'C18 H11 Br2 Cl N2 Pt'
_chemical_formula_sum            'C18 H11 Br2 Cl N2 Pt'
_chemical_formula_weight         645.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 95.3580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2022(2)
_cell_length_b                   5.41790(10)
_cell_length_c                   22.6784(3)
_cell_measurement_reflns_used    12893
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.6610
_cell_measurement_theta_min      3.1330
_cell_volume                     1737.39(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -19.00  16.00   0.50    0.06    --  -47.20  19.00  30.00   70
  2  \w    -62.00 -34.00   0.50    0.25    -- -106.00  61.00  90.00   56
  3  \w    -71.00 -46.00   0.50    0.25    -- -106.00  61.00  60.00   50
  4  \w    -78.00  22.00   0.50    0.06    --  -47.20  96.00-113.00  200
  5  \w    -24.00  55.00   0.50    0.06    --   47.20 -96.00 137.00  158
  6  \w     65.00  91.00   0.50    0.06    --   47.20-125.00 150.00   52
  7  \w     60.00 106.00   0.50    0.25    --  107.75 -96.00 137.00   92
  8  \w     73.00 100.00   0.50    0.25    --  107.75 -77.00 120.00   54
  9  \w     68.00  93.00   0.50    0.25    --  107.75 -77.00 150.00   50
 10  \w     39.00  71.00   0.50    0.25    --  107.75 -61.00 150.00   64
 11  \w     36.00  61.00   0.50    0.25    --  107.75 -77.00 150.00   50
 12  \w     35.00  60.00   0.50    0.25    --  107.75 -61.00 120.00   50
 13  \w     45.00  71.00   0.50    0.25    --  107.75 -61.00  30.00   52
 14  \w     42.00  71.00   0.50    0.25    --  107.75 -61.00 -30.00   58
 15  \w     38.00  67.00   0.50    0.25    --  107.75 -61.00 -60.00   58
 16  \w     36.00  70.00   0.50    0.25    --  107.75 -61.00   0.00   68
 17  \w     75.00 111.00   0.50    0.25    --  107.75-125.00   0.00   72
 18  \w     38.00  69.00   0.50    0.25    --  107.75 -61.00-150.00   62
 19  \w     62.00 102.00   0.50    0.25    --  107.75 -77.00-180.00   80
 20  \w     35.00  72.00   0.50    0.25    --  107.75-125.00 -60.00   74
 21  \w    -27.00  24.00   0.50    0.06    --   47.20 -19.00  30.00  102
 22  \w     84.00 169.00   0.50    0.25    --  107.75  96.00-113.00  170
 23  \w    150.00 176.00   0.50    0.25    --  107.75  45.00 -60.00   52
 24  \w    123.00 177.00   0.50    0.25    --  107.75  45.00-150.00  108
 25  \w    115.00 140.00   0.50    0.25    --  107.75  45.00 -60.00   50
 26  \w     98.00 155.00   0.50    0.25    --  107.75  30.00-150.00  114
 27  \w     74.00 119.00   0.50    0.06    --   47.20 125.00 120.00   90
 28  \w    111.00 136.00   0.50    0.25    --  107.75  77.00 150.00   50
 29  \w    -68.00 -38.00   0.50    0.25    -- -106.00  77.00-120.00   60
 30  \w   -106.00 -59.00   0.50    0.25    -- -106.00  96.00-113.00   94
 31  \w   -155.00-130.00   0.50    0.25    -- -106.00 -96.00 137.00   50
 32  \w      0.00  26.00   0.50    0.06    --  -47.20  95.00-113.00   52
 33  \w   -102.00 -76.00   0.50    0.06    --  -47.20-125.00 120.00   52
 34  \w     81.00 108.00   0.50    0.06    --   47.20 125.00 -90.00   54
 35  \w    -10.00  26.00   0.50    0.06    --   47.20 -19.00 120.00   72
 36  \w    -27.00  -2.00   0.50    0.06    --   47.20 -19.00  90.00   50
 37  \w   -112.00 -69.00   0.50    0.25    -- -106.00 125.00-120.00   86
 38  \w   -109.00 -83.00   0.50    0.25    -- -106.00 -77.00-150.00   52
 39  \w   -136.00 -97.00   0.50    0.25    -- -106.00 -45.00  60.00   78
 40  \w   -166.00-128.00   0.50    0.25    -- -106.00 -82.00-167.62   76
 41  \w   -149.00-123.00   0.50    0.25    -- -106.00 -94.00 150.00   52
 42  \w   -108.00 -82.00   0.50    0.25    -- -106.00 -82.00-167.62   52
 43  \w   -124.00 -83.00   0.50    0.25    -- -106.00 -77.00-180.00   82
 44  \w    -60.00 -35.00   0.50    0.25    -- -106.00  61.00-150.00   50
 45  \w   -177.00-118.00   0.50    0.25    -- -106.00 -94.00-180.00  118
 46  \w   -108.00 -82.00   0.50    0.25    -- -106.00 -79.00-154.51   52
 47  \w   -108.00 -83.00   0.50    0.25    -- -106.00 -94.00 150.00   50
 48  \w     87.00 112.00   0.50    0.25    --  107.75-125.00-180.00   50
 49  \w     35.00  73.00   0.50    0.25    --  107.75 -77.00-120.00   76
 50  \w     35.00  44.50   0.50    0.25    --  107.75 -61.00-180.00   19
;
_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      -0.0370230000
_diffrn_orient_matrix_UB_12      -0.2595200000
_diffrn_orient_matrix_UB_13      -0.0176491000
_diffrn_orient_matrix_UB_21      0.0931699000
_diffrn_orient_matrix_UB_22      -0.0564603000
_diffrn_orient_matrix_UB_23      -0.0270350000
_diffrn_orient_matrix_UB_31      0.0425824000
_diffrn_orient_matrix_UB_32      -0.1018228000
_diffrn_orient_matrix_UB_33      0.0600986000
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.480
_diffrn_reflns_theta_max         67.480
_diffrn_reflns_theta_min         3.125
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.921
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.488
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0286P)^2^+4.9336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3028
_reflns_number_total             3141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00678c5.cif
_cod_data_source_block           16609_sev-488
_cod_depositor_comments
'Adding full bibliography for 7250969--7250973.cif.'
_cod_database_code               7250971
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Pt1 N2 Cl1 Br3 C18 H10'
_shelx_estimated_absorpt_t_max   0.407
_shelx_estimated_absorpt_t_min   0.197
_diffrn_oxdiff_digest_hkl
;
01d7a9fba02a5905aad3219d3462424a809097
;
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C4(H4), C5(H5), C11(H11), C10(H10), C9(H9), C17(H17), C3(H3),
 C18(H18), C15(H15)
;
_shelx_res_checksum              80268
_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 2.031
_oxdiff_exptl_absorpt_empirical_full_min 0.692