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_7240551
_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, 2(C19 H17 I P)'
_chemical_formula_sum            'C38 H34 Cl4 I2 P2 Pt'
_chemical_formula_weight         1143.28
_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     iterative
_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                90
_cell_angle_beta                 119.538(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3265(6)
_cell_length_b                   13.0690(3)
_cell_length_c                   18.5735(6)
_cell_measurement_reflns_used    6914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0160
_cell_measurement_theta_min      2.9590
_cell_volume                     3870.3(3)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_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  -22.00   13.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -99.0000 -150.0000 35

  2 omega  -14.00   48.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   57.0000  -90.0000 62

  3 omega  -70.00  -25.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -57.0000   90.0000 45

  4 omega  -41.00   36.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   19.0000 -150.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0205631000
_diffrn_orient_matrix_UB_12      0.0479617000
_diffrn_orient_matrix_UB_13      -0.0129330000
_diffrn_orient_matrix_UB_21      -0.0285579000
_diffrn_orient_matrix_UB_22      -0.0148085000
_diffrn_orient_matrix_UB_23      0.0134856000
_diffrn_orient_matrix_UB_31      0.0272382000
_diffrn_orient_matrix_UB_32      0.0205877000
_diffrn_orient_matrix_UB_33      0.0397139000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16758
_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         27.500
_diffrn_reflns_theta_min         2.715
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70290
_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 dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.872
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0183P)^2^+23.7551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7905
_reflns_number_total             8873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00576b2.cif
_cod_data_source_block           Ph3PCH2I_PtCl4
_cod_original_cell_volume        3870.3(2)
_cod_database_code               7240551
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C22 I2 N2 O2 Pt'
_shelx_estimated_absorpt_t_max   0.400
_shelx_estimated_absorpt_t_min   0.400
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C3A(H3A), C13(H13), C12(H12), C18(H18), C10A(H10A), C5A(H5A),
 C11A(H11A), C11(H11), C7A(H7A), C10(H10), C6A(H6A), C9A(H9A), C13A(H13A),
 C19(H19), C4(H4), C9(H9), C3(H3), C7(H7), C19A(H19A), C17A(H17A), C16A(H16A),
 C15A(H15A), C18A(H18A), C15(H15), C12A(H12A), C17(H17), C6(H6), C5(H5),
 C16(H16)
;
_shelx_res_checksum              23257
_olex2_date_sample_data_collection 1561033871.16
_olex2_submission_special_instructions 'No special instructions were received'