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_7250969
_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 Br I N3 Pt S, C H Cl3'
_chemical_formula_sum            'C20 H12 Br Cl3 I N3 Pt S'
_chemical_formula_weight         834.64
_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             2025-07-02
_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                 94.910(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1118(5)
_cell_length_b                   9.4747(6)
_cell_length_c                   26.5196(13)
_cell_measurement_reflns_used    5859
_cell_measurement_temperature    299.49(10)
_cell_measurement_theta_max      31.4020
_cell_measurement_theta_min      3.0940
_cell_volume                     2281.1(2)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      299.49(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -79.00    5.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -77.0000  -30.0000 84

  2 omega -101.00  -61.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000  -30.0000 40

  3 omega  -43.00   81.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686    0.0000  -30.0000 124

  4 omega  -52.00  -24.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000   60.0000 28

  5 omega  -98.00  -36.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -120.0000 62

  6 omega   75.00  101.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000 -180.0000 26

  7 omega   50.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000   30.0000 26

  8 omega  -13.00   12.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686    0.0000  120.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0011523000
_diffrn_orient_matrix_UB_12      0.0714276000
_diffrn_orient_matrix_UB_13      0.0080568000
_diffrn_orient_matrix_UB_21      -0.0710694000
_diffrn_orient_matrix_UB_22      0.0102037000
_diffrn_orient_matrix_UB_23      -0.0125429000
_diffrn_orient_matrix_UB_31      -0.0322878000
_diffrn_orient_matrix_UB_32      -0.0200717000
_diffrn_orient_matrix_UB_33      0.0223377000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17626
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.645
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38740
_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    2.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.901
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0231P)^2^+8.3918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0727
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4602
_reflns_number_total             5227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00678c5.cif
_cod_data_source_block           sev178
_cod_depositor_comments
'Adding full bibliography for 7250969--7250973.cif.'
_cod_database_code               7250969
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Pt1 N3 S1 I1 Br1 C19'
_shelx_estimated_absorpt_t_max   0.112
_shelx_estimated_absorpt_t_min   0.042
_reflns_odcompleteness_completeness 99.87
_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:
 C1S(H1S)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C15(H15), C8(H8), C18(H18), C17(H17), C5(H5), C3(H3), C11(H11),
 C9(H9), C10(H10), C4(H4)
;
_shelx_res_checksum              58016
_olex2_submission_special_instructions 'No special instructions were received'