Polydentate chalcogen bonding: anion trapping with a water-stable host compound carrying Se-CF<sub>3</sub> functions.
Beckmann, J. Louis; Tiessen, Natalia; Neumann, Beate; Stammler, Hans-Georg; Hoge, Berthold; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 12234–12239; doi:10.1039/d4dt01730g

data_7716512
_publ_section_title
;
 Polydentate chalcogen bonding: anion trapping with a water-stable host
 compound carrying Se-CF<sub>3</sub> functions.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12234
_journal_page_last               12239
_journal_paper_doi               10.1039/d4dt01730g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C40 H16 F12 Se4, 1.5(C6 H6)'
_chemical_formula_sum            'C49 H25 F12 Se4'
_chemical_formula_weight         1157.563
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-20
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2024-03-05 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                84.490(2)
_cell_angle_beta                 88.860(2)
_cell_angle_gamma                79.798(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3597(3)
_cell_length_b                   13.1741(3)
_cell_length_c                   14.8239(4)
_cell_measurement_reflns_used    45950
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.5080
_cell_measurement_theta_min      2.9810
_cell_volume                     2173.28(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9547
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -42.00  13.00   1.00   15.00    --  -17.14 -77.00-120.00   55
  2  \w    -76.00 -30.00   1.00   15.00    --  -17.14 132.00  46.65   46
  3  \w     -8.00  86.00   1.00   15.00    --   17.14  57.00  30.00   94
  4  \w    -54.00  38.00   1.00   15.00    --   17.14 -38.00  90.00   92
  5  \w     -8.00  86.00   1.00   15.00    --   17.14  57.00 150.00   94
  6  \w    -42.00  47.00   1.00   15.00    --   17.14 -77.00   0.00   89
  7  \w     -4.00  88.00   1.00   15.00    --   17.14  38.00 -90.00   92
  8  \w    -51.00  42.00   1.00   15.00    --   17.14 -57.00-120.00   93
  9  \w    -42.00  47.00   1.00   15.00    --   17.14 -77.00-180.00   89
 10  \w      2.00  69.00   1.00   15.00    --   17.14-121.00 -48.70   67
 11  \w    -90.00 -42.00   1.00   15.00    --  -17.14 153.00 -94.77   48
 12  \w    -42.00  13.00   1.00   15.00    --  -17.14 -77.00 120.00   55
 13  \w    -76.00 -30.00   1.00   15.00    --  -17.14 132.00 150.30   46
 14  \w    -72.00 -28.00   1.00   15.00    --  -17.14 126.00 -34.02   44
 15  \w     11.00  77.00   1.00   15.00    --   17.14-135.00 119.93   66
 16  \w      9.00  76.00   1.00   15.00    --   17.14-132.00  24.56   67
 17  \w      2.00  69.00   1.00   15.00    --   17.14-121.00-150.48   67
 18  \w     39.00 101.00   1.00   15.00    --   17.14 178.00-150.00   62
 19  \w    -47.00  21.00   1.00   15.00    --  -17.14  77.00-150.00   68
 20  \w    -47.00  21.00   1.00   15.00    --  -17.14  77.00  30.00   68
 21  \w    -47.00  21.00   1.00   15.00    --  -17.14  77.00 -60.00   68
 22  \w    -15.00  56.00   1.00   15.00    --   17.14 -99.00   0.00   71
 23  \w    -68.00  -1.00   1.00   15.00    --   17.14   0.00-150.00   67
 24  \w    -68.00 103.00   1.00   15.00    --   17.14   0.00-180.00  171
 25  \w      2.00  69.00   1.00   15.00    --   17.14-121.00  78.56   67
 26  \w     39.00 101.00   1.00   15.00    --   17.14 178.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218946000
_diffrn_orient_matrix_UB_12      0.0103025000
_diffrn_orient_matrix_UB_13      -0.0444703000
_diffrn_orient_matrix_UB_21      -0.0360652000
_diffrn_orient_matrix_UB_22      -0.0329200000
_diffrn_orient_matrix_UB_23      -0.0165050000
_diffrn_orient_matrix_UB_31      -0.0473814000
_diffrn_orient_matrix_UB_32      0.0427726000
_diffrn_orient_matrix_UB_33      -0.0077963000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9547
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            135687
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9547
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.84
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.464
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       block
_exptl_crystal_F_000             1126.748
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.6599
_refine_diff_density_min         -0.8738
_refine_diff_density_rms         0.0995
_refine_ls_d_res_high            0.6553
_refine_ls_d_res_low             8.1292
_refine_ls_goodness_of_fit_ref   1.0712
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     726
_refine_ls_number_reflns         15436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0712
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+1.1732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0591
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                12914
_reflns_number_total             15436
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01730g2.cif
_cod_data_source_block           2x1_5C6H6
_cod_depositor_comments
'Adding full bibliography for 7716503--7716512.cif.'
_cod_database_code               7716512
_chemical_oxdiff_formula         C49H26F12Se4
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C39B) = Uanis(C39A)
2. Others
 Sof(Se1B)=Sof(Se4B)=Sof(F1B)=Sof(F3B)=Sof(C39B)=1-FVAR(1)
 Sof(Se1A)=Sof(Se4A)=Sof(F1A)=Sof(F3A)=Sof(C39A)=FVAR(1)
;
_olex2_date_sample_data_collection 2022-08-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.806