Tetrachloroplatinate(II) Anion as a Square-planar Tecton for Crystal Engineering Involving Halogen Bonding
Suslonov, Vitalii V.; Eliseeva, Anastasiya A.; Novikov, Alexander S.; Ivanov, Daniil M.; Dubovtsev, Alexey Yu.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu.; CrystEngComm  (2020) –; doi:10.1039/D0CE00576B

data_7240552
_publ_section_title
;
 Tetrachloroplatinate(II) Anion as a Square-planar Tecton for Crystal
 Engineering Involving Halogen Bonding
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00576B
_journal_year                    2020
_chemical_formula_moiety         'Cl4 Pt, C6 F4 I2, 2(C36 H30 N P2)'
_chemical_formula_sum            'C78 H60 Cl4 F4 I2 N2 P4 Pt'
_chemical_formula_weight         1815.85
_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             2020-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-10 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                109.418(4)
_cell_angle_beta                 92.227(4)
_cell_angle_gamma                97.782(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8208(5)
_cell_length_b                   12.0593(6)
_cell_length_c                   14.2648(7)
_cell_measurement_reflns_used    6747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0710
_cell_measurement_theta_min      2.9630
_cell_volume                     1732.36(15)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (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 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details
;
  1 omega  -91.00  -66.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621 -178.0000 -150.0000 25

  2 omega  -31.00   12.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621  -93.0000   -4.0000 43

  3 omega  -59.00   11.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -      -23.3621   93.0000  106.0000 70

  4 omega  -21.00   12.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000   90.0000 33

  5 omega   35.00   62.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -99.0000  -90.0000 27

  6 omega  -45.00   36.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996  -57.0000 -150.0000 81

  7 omega   22.00   48.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   57.0000 -150.0000 26

  8 omega   53.00   79.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   57.0000 -150.0000 26

  9 omega  -20.00   94.00   1.0000    3.6000
omega____ theta____ kappa____ phi______ frames
    -       24.2996   19.0000   30.0000 114
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0331723000
_diffrn_orient_matrix_UB_12      0.0560110000
_diffrn_orient_matrix_UB_13      0.0308382000
_diffrn_orient_matrix_UB_21      0.0114528000
_diffrn_orient_matrix_UB_22      -0.0241724000
_diffrn_orient_matrix_UB_23      0.0379624000
_diffrn_orient_matrix_UB_31      0.0564007000
_diffrn_orient_matrix_UB_32      -0.0163282000
_diffrn_orient_matrix_UB_33      -0.0202507000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18135
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.412
_diffrn_reflns_theta_min         2.606
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74284
_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    1.741
_exptl_crystal_description       prism
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.738
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         10013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0227P)^2^+0.6586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0708
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8817
_reflns_number_total             10013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00576b2.cif
_cod_data_source_block           PPN2PtCl4_14FIB
_cod_database_code               7240552
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C84 H60 P4 N2 Pt1 Cl4 I4 F8'
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C8A(H8A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C14A(H14A), C15A(H15A), C16A(H16A),
 C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A),
 C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A),
 C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A)
;
_shelx_res_checksum              76645
_olex2_submission_special_instructions 'No special instructions were received'