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_7714132
_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         'C16 H12 I2 N2 Pt'
_chemical_formula_sum            'C16 H12 I2 N2 Pt'
_chemical_formula_weight         681.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2ac'
_space_group_name_H-M_alt        'P c m n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-18
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   10.2865(2)
_cell_length_b                   23.5155(7)
_cell_length_c                   20.9909(4)
_cell_measurement_reflns_used    43909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0800
_cell_measurement_theta_min      2.8900
_cell_volume                     5077.5(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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -92.00  -62.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000   90.0000 30

  2 omega  -46.00   40.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000 -180.0000 86

  3 omega  -47.00   41.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000    0.0000 88

  4 omega  -98.00   17.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000 -180.0000 115

  5 omega  -91.00   -7.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  120.0000 84

  6 omega  -60.00  -35.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000 -180.0000 25

  7 omega   -7.00   18.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   85.0000 -156.0000 25

  8 omega   46.00   82.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000 -180.0000 36

  9 omega   -9.00   19.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -57.0000  -30.0000 28

 10 omega -102.00  -32.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  178.0000  150.0000 70

 11 omega  -94.00   -4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000    0.0000 90

 12 omega -102.00  -32.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  178.0000  -30.0000 70

 13 omega  -94.00   -4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  -90.0000 90

 14 omega  -41.00    8.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -85.0000   84.0000 49

 15 omega  -25.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686  -99.0000 -120.0000 93

 16 omega   -7.00   41.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   85.0000 -156.0000 48

 17 omega  -94.00   -4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000 -180.0000 90

 18 omega    1.00   51.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.3686   38.0000  150.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0442378000
_diffrn_orient_matrix_UB_12      -0.0217276000
_diffrn_orient_matrix_UB_13      -0.0088472000
_diffrn_orient_matrix_UB_21      0.0516086000
_diffrn_orient_matrix_UB_22      0.0156290000
_diffrn_orient_matrix_UB_23      0.0140147000
_diffrn_orient_matrix_UB_31      -0.0112978000
_diffrn_orient_matrix_UB_32      -0.0139729000
_diffrn_orient_matrix_UB_33      0.0294366000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            132557
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.601
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44917
_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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_description       prism
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.260
_refine_diff_density_min         -4.517
_refine_diff_density_rms         0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         7533
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0740
_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^)+420.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7331
_reflns_number_total             7533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02970k3.cif
_cod_data_source_block           10285-13404_pt29
_cod_database_code               7714132
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Pt N2 I2 C16'
_shelx_estimated_absorpt_t_max   0.413
_shelx_estimated_absorpt_t_min   0.223
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C13A-C12A = C15A-C16A
 1.36 with sigma of 0.02
 C16A-C14A = C13A-C14A
 1.36 with sigma of 0.02
 N2A-C12A
 1.38 with sigma of 0.02
3. Rigid bond restraints
 N2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C2B) = Uanis(C2A)
Uanis(C8A) = Uanis(C8B)
Uanis(C11B) = Uanis(C11A)
Uanis(C9B) = Uanis(C9A)
Uanis(C10B) = Uanis(C10A)
Uanis(N2B) = Uanis(N2A)
Uanis(C13A) = Uanis(C16A)
Uanis(C16A) = Uanis(C13A)
Uanis(C12A) = Uanis(C15A)
Uanis(C2B) = Uanis(C4B)
Uanis(N1B) = Uanis(N1A)
Uanis(C3B) = Uanis(C14A)
Uanis(C5B) = Uanis(C5A)
Uanis(C15A) = Uanis(C12A)
Uanis(C12B) = Uanis(C15A) = Uanis(C12A)
Uanis(C13B) = Uanis(C16A) = Uanis(C13A)
Uanis(C11A) = Uanis(C8A)
5.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C7A(H7A), C8A(H8A), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A), C1B(H1B), C2B(H2B),
  C3B(H3B), C4B(H4B), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C12B(H12B),
 C13B(H13B)
;
_shelx_res_checksum              75117
_olex2_submission_special_instructions 'No special instructions were received'