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_7250972
_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 Br Cl I N2 Pt, C H Cl3'
_chemical_formula_sum            'C19 H12 Br Cl4 I N2 Pt'
_chemical_formula_weight         812.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                73.195(3)
_cell_angle_beta                 81.969(3)
_cell_angle_gamma                88.630(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0883(3)
_cell_length_b                   9.8987(4)
_cell_length_c                   13.0781(5)
_cell_measurement_reflns_used    10148
_cell_measurement_temperature    297.88(10)
_cell_measurement_theta_max      31.9850
_cell_measurement_theta_min      3.0580
_cell_volume                     1115.08(7)
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297.88(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details
;
  1 omega  -98.00   39.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -      -25.4311    0.0000  120.0000 137

  2 omega  -96.00   -3.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000  120.0000 93

  3 omega  -62.00    3.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000 -150.0000 65

  4 omega  -23.00   55.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000  -30.0000 78

  5 omega    6.00   66.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000   60.0000 60

  6 omega  -43.00   43.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000  150.0000 86

  7 omega  -87.00   -4.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  -90.0000 83

  8 omega  -94.00   -4.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000    0.0000 90

  9 omega  -19.00    7.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000 -150.0000 26

 10 omega   19.00   68.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000 -150.0000 49

 11 omega  -18.00   52.00   1.0000    4.4800
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -38.0000 -180.0000 70
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0003868000
_diffrn_orient_matrix_UB_12      0.0479277000
_diffrn_orient_matrix_UB_13      -0.0521889000
_diffrn_orient_matrix_UB_21      -0.0788000000
_diffrn_orient_matrix_UB_22      -0.0026361000
_diffrn_orient_matrix_UB_23      0.0070752000
_diffrn_orient_matrix_UB_31      -0.0021516000
_diffrn_orient_matrix_UB_32      0.0574507000
_diffrn_orient_matrix_UB_33      0.0223408000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23292
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.344
_diffrn_reflns_theta_min         2.606
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35410
_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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_description       prism
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.199
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0176P)^2^+0.9564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6574
_reflns_number_total             7246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00678c5.cif
_cod_data_source_block           13939_sev-139
_cod_depositor_comments
'Adding full bibliography for 7250969--7250973.cif.'
_cod_database_code               7250972
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C18H11BrClIN2Pt
_shelx_estimated_absorpt_t_max   0.154
_shelx_estimated_absorpt_t_min   0.046
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C2(H2), C11(H11), C8(H8), C3(H3), C10(H10), C17(H17), C4(H4),
 C15(H15), C9(H9), C5(H5)
;
_shelx_res_checksum              86572
_olex2_submission_special_instructions 'No special instructions were received'