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_7714128
_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         'C22 H16 I2 N2 O2 Pt'
_chemical_formula_sum            'C22 H16 I2 N2 O2 Pt'
_chemical_formula_weight         789.26
_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             2023-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2023-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.076(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6171(4)
_cell_length_b                   12.2009(3)
_cell_length_c                   13.7764(4)
_cell_measurement_reflns_used    8012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7670
_cell_measurement_theta_min      2.9860
_cell_volume                     2199.32(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -65.00  -11.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   19.0000  120.0000 54

  2 omega  -94.00   46.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311    0.0000   30.0000 140

  3 omega   50.00   78.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000  -60.0000 28

  4 omega   62.00   97.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -       26.3686  178.0000   90.0000 35

  5 omega  -74.00  -48.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000  150.0000 26

  6 omega  -96.00   18.00   1.0000   15.5500
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -19.0000  -60.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0307684000
_diffrn_orient_matrix_UB_12      -0.0309901000
_diffrn_orient_matrix_UB_13      -0.0407167000
_diffrn_orient_matrix_UB_21      0.0427633000
_diffrn_orient_matrix_UB_22      -0.0077679000
_diffrn_orient_matrix_UB_23      -0.0191681000
_diffrn_orient_matrix_UB_31      0.0128072000
_diffrn_orient_matrix_UB_32      -0.0485939000
_diffrn_orient_matrix_UB_33      0.0290431000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14802
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29067
_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 violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0208P)^2^+0.2115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3971
_reflns_number_total             4320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02970k3.cif
_cod_data_source_block           0ver0-10285-13404_pt31
_cod_original_cell_volume        2199.30(11)
_cod_database_code               7714128
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C22 I2 N2 O2 Pt'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C5(H5), C9(H9), C2(H2), C1(H1), C8(H8), C4(H4), C3(H3),
 C10(H10), C21(H21), C7(H7), C20(H20)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_shelx_res_checksum              26386
_olex2_submission_special_instructions 'No special instructions were received'