Unexpected, photochemically induced activation of the tetrabutylammonium cation by hexachloroplatinate(iv).
Silalahi, Imelda H.; Sethi, Navpreet K.; Shafikov, Marsel Z.; Chechik, Victor; Whitwood, Adrian C.; Bruce, Duncan W.; Chemical communications (Cambridge, England) 54 (2018) 13682–13685; doi:10.1039/c8cc06423g

data_7122547
_publ_section_title
;
 Unexpected, photochemically induced activation of the tetrabutylammonium
 cation by hexachloroplatinate(iv).
;
_journal_issue                   97
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13682
_journal_page_last               13685
_journal_paper_doi               10.1039/c8cc06423g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C4 H6 Cl6 Pt2, 2(C16 H36 N)'
_chemical_formula_sum            'C36 H78 Cl6 N2 Pt2'
_chemical_formula_weight         1141.88
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2018-08-06 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.427(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.1677(5)
_cell_length_b                   12.8495(6)
_cell_length_c                   13.3831(7)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    109.9(4)
_cell_measurement_theta_max      32.0880
_cell_measurement_theta_min      3.7700
_cell_volume                     2239.95(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   43.00   86.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       24.7780 -178.0000 -180.0000 43

  2 omega  -45.00   92.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       24.7780    0.0000  -60.0000 137

  3 omega  -93.00  -61.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.4030  178.0000   60.0000 32

  4 omega  -96.00  -70.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -      -25.4030  178.0000  120.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0205560000
_diffrn_orient_matrix_UB_12      -0.0482275000
_diffrn_orient_matrix_UB_13      -0.0194373000
_diffrn_orient_matrix_UB_21      0.0267768000
_diffrn_orient_matrix_UB_22      0.0053199000
_diffrn_orient_matrix_UB_23      -0.0421102000
_diffrn_orient_matrix_UB_31      0.0426977000
_diffrn_orient_matrix_UB_32      -0.0262297000
_diffrn_orient_matrix_UB_33      0.0269269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11858
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         3.459
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.622
_exptl_absorpt_correction_T_max  0.681
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
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    1.693
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.1848
_exptl_crystal_size_mid          0.1316
_exptl_crystal_size_min          0.0612
_refine_diff_density_max         3.524
_refine_diff_density_min         -2.863
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         6514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0175P)^2^+2.1874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5326
_reflns_number_total             6514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06423g2.cif
_cod_data_source_block           dwb1441
_cod_depositor_comments          'Adding full bibliography for 7122547.cif.'
_cod_database_code               7122547
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C36 H78 Cl6 N2 Pt2'
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Uiso: H1A(0.03) H1B(0.03) H2(0.03)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              96305
_shelx_hkl_checksum              48094
_olex2_submission_special_instructions 'No special instructions were received'