Protonated oxalyl chloride and the ClCO<sup>+</sup> cation.
Steiner, Sebastian; Djordjevic, Kristina; Bockmair, Valentin; Hollenwäger, Dirk; Kornath, Andreas J.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624010714

data_2312693
_publ_section_title
;
 Protonated oxalyl chloride and the ClCO<sup>+</sup> cation.
;
_journal_coeditor_code           YD3050
_journal_issue                   12
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624010714
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C Cl O) [Sb3 F16]'
_chemical_formula_moiety         'C Cl O +, F16 Sb3 -'
_chemical_formula_sum            'C Cl F16 O Sb3'
_chemical_formula_weight         732.71
_chemical_name_systematic
;
Carbonyl chloride hexadecafluoridotriarsenate(V)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.0824(3)
_cell_length_b                   8.0824(3)
_cell_length_c                   18.3341(8)
_cell_measurement_reflns_used    2010
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      31.5220
_cell_measurement_theta_min      2.8900
_cell_volume                     1037.22(7)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      102(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Rigaku Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6310
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.009
_diffrn_reflns_theta_min         2.222
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    6.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.093
_refine_ls_abs_structure_details
;
Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0262P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                3029
_reflns_number_total             3334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yd3050.cif
_cod_data_source_block           5
_cod_original_cell_volume        1037.22(9)
_cod_database_code               2312693
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.560
_shelx_hkl_checksum              66261
_shelx_res_checksum              8685