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_7240550
_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         'C19 H17 I P, C F3 O3 S'
_chemical_formula_sum            'C20 H17 F3 I O3 P S'
_chemical_formula_weight         552.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 97.894(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4024(3)
_cell_length_b                   15.8557(5)
_cell_length_c                   12.7928(4)
_cell_measurement_reflns_used    4274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7490
_cell_measurement_theta_min      3.0230
_cell_volume                     2090.02(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 (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 0.999
_diffrn_measurement_details
;
  1 omega  -87.00  -15.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311  -57.0000  120.0000 72

  2 omega  -96.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000  150.0000 61

  3 omega  -40.00   52.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -38.0000    0.0000 92

  4 omega    0.00   32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -38.0000  -90.0000 32
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0205178000
_diffrn_orient_matrix_UB_12      -0.0267505000
_diffrn_orient_matrix_UB_13      -0.0389371000
_diffrn_orient_matrix_UB_21      -0.0615897000
_diffrn_orient_matrix_UB_22      -0.0200783000
_diffrn_orient_matrix_UB_23      -0.0067764000
_diffrn_orient_matrix_UB_31      -0.0230191000
_diffrn_orient_matrix_UB_32      0.0297078000
_diffrn_orient_matrix_UB_33      -0.0395941000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         3.003
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83310
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.3655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4172
_reflns_number_total             4806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00576b2.cif
_cod_data_source_block           Ph3PCH2I_OTf
_cod_original_cell_volume        2090.02(10)
_cod_database_code               7240550
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 C17 P I F3 S O3'
_shelx_estimated_absorpt_t_max   0.779
_shelx_estimated_absorpt_t_min   0.721
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_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:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
;
_shelx_res_checksum              13467
_olex2_submission_special_instructions 'No special instructions were received'