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_7714131
_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 O Pt'
_chemical_formula_sum            'C18 H12 Cl I N2 O Pt'
_chemical_formula_weight         629.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.886(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.9097(8)
_cell_length_b                   11.5922(3)
_cell_length_c                   31.8136(9)
_cell_measurement_reflns_used    12395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8290
_cell_measurement_theta_min      3.0680
_cell_volume                     7338.6(4)
_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 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega  -16.00   28.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000    0.0000 44

  2 omega  -55.00   45.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000 -150.0000 100

  3 omega  -49.00   31.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   77.0000   90.0000 80

  4 omega   32.00   92.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   77.0000  -60.0000 60

  5 omega  -98.00  -83.00   1.0000  104.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -38.0000 -180.0000 15
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36261
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.568
_exptl_absorpt_coefficient_mu    9.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31819
_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    2.280
_exptl_crystal_description       prism
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.3287
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.1285
_refine_diff_density_max         13.682
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.406
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         14235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0797
_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^)+(0.0628P)^2^+628.9666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.1968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12252
_reflns_number_total             14235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02970k3.cif
_cod_data_source_block           10285-12257_pt10_mask075
_cod_database_code               7714131
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.375
_shelx_estimated_absorpt_t_min   0.147
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9C) = Uanis(C9A)
Uanis(C9C) = Uanis(C9B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C01I)
Uanis(C16B) = Uanis(C16C)
3.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C9B(H9B), C11B(H11B), C9C(H9C), C12A(H12A), C11A(H11A), C9D(H9D),
 C12B(H12B), C4D(H4D), C8D(H8D), C4B(H4B), C11C(H11C), C3B(H3B), C5B(H5B),
 C1D(H1D), C2B(H2B), C10C(H10C), C10B(H10B), C1B(H1B), C7D(H7D), C10A(H10A),
 C12D(H12D), C7B(H7B), C2D(H2D), C1C(H1C), C5D(H5D), C6D(H6D), C4C(H4C),
 C5C(H5C), C4A(H4A), C1A(H1A), C2A(H2A), C3D(H3D), C8B(H8B), C12C(H12C),
 C11D(H11D), C3A(H3A), C10D(H10D), C6B(H6B), C5A(H5A), C7A(H7A), C6C(H6C),
 C8A(H8A), C7C(H7C), C6A(H6A), C8C(H8C), C3C(H3C), C2C(H2C)
;
_shelx_res_checksum              30244
_olex2_submission_special_instructions 'No special instructions were received'