London dispersion-driven hetero-aryl-aryl interactions in 1,2-diaryldisilanes.
Linnemannstöns, Marvin; Schwabedissen, Jan; Schultz, Aaron A.; Neumann, Beate; Stammler, Hans-Georg; Berger, Raphael J. F.; Mitzel, Norbert W.; Chemical communications (Cambridge, England) 56 (2020) 2252–2255; doi:10.1039/c9cc09851h

data_7125856
_publ_section_title
;
 London dispersion-driven hetero-aryl-aryl interactions in
 1,2-diaryldisilanes.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2252
_journal_page_last               2255
_journal_paper_doi               10.1039/c9cc09851h
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C16 H12 Cl5 F5 Si2'
_chemical_formula_sum            'C16 H12 Cl5 F5 Si2'
_chemical_formula_weight         532.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.433(5)
_cell_angle_beta                 81.593(5)
_cell_angle_gamma                80.330(5)
_cell_formula_units_Z            4
_cell_length_a                   7.4433(4)
_cell_length_b                   15.7582(9)
_cell_length_c                   18.0844(12)
_cell_measurement_reflns_used    60571
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.5010
_cell_measurement_theta_min      2.7740
_cell_volume                     2068.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_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    -88.00  13.00   1.00   12.50    --  -17.08 -77.00 150.00  101
  2  \w    -88.00   4.00   1.00   12.50    --  -17.08 -38.00-120.00   92
  3  \w    -94.00  16.00   1.00   12.50    --  -17.08 -19.00 -30.00  110
  4  \w    -47.00  54.00   1.00   12.50    --  -17.08  77.00 -90.00  101
  5  \w    -38.00  54.00   1.00   12.50    --  -17.08  38.00  60.00   92
  6  \w    -88.00   4.00   1.00   12.50    --  -17.08 -38.00 -90.00   92
  7  \w     -8.00  85.00   1.00   12.50    --   17.08  57.00  90.00   93
  8  \w     -6.00  65.00   1.00   12.50    --   17.08-115.00-163.42   71
  9  \w      7.00  76.00   1.00   12.50    --   17.08-133.00 121.24   69
 10  \w     17.00  91.00   1.00   12.50    --   17.08-154.00  35.73   74
 11  \w   -101.00 -55.00   1.00   12.50    --  -17.08 178.00 -60.00   46
 12  \w    -35.00  17.00   1.00   12.50    --  -17.08 -86.00 116.00   52
 13  \w    -70.00 -22.00   1.00   12.50    --  -17.08 123.00-162.65   48
 14  \w    -91.00 -39.00   1.00   12.50    --  -17.08 154.00-156.17   52
 15  \w    -75.00 -27.00   1.00   12.50    --  -17.08 131.00  60.56   48
 16  \w     -1.00  69.00   1.00   12.50    --   17.08-121.00-122.16   70
 17  \w      0.00  70.00   1.00   12.50    --   17.08-123.00  72.36   70
 18  \w     -4.00  88.00   1.00   12.50    --   17.08  38.00 -30.00   92
 19  \w   -101.00 -55.00   1.00   12.50    --  -17.08 178.00  90.00   46
 20  \w    -85.00 -35.00   1.00   12.50    --  -17.08 147.00  90.48   50
 21  \w    -20.00  56.00   1.00   12.50    --   17.08 -99.00   0.00   76
 22  \w    -51.00  42.00   1.00   12.50    --   17.08 -57.00 120.00   93
 23  \w    -68.00 102.00   1.00   12.50    --   17.08   0.00-180.00  170
 24  \w     -4.00  88.00   1.00   12.50    --   17.08  38.00   0.00   92
;
_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      -0.0377763000
_diffrn_orient_matrix_UB_12      -0.0143253000
_diffrn_orient_matrix_UB_13      0.0352289000
_diffrn_orient_matrix_UB_21      0.0723926000
_diffrn_orient_matrix_UB_22      -0.0359413000
_diffrn_orient_matrix_UB_23      -0.0026931000
_diffrn_orient_matrix_UB_31      0.0536729000
_diffrn_orient_matrix_UB_32      0.0243043000
_diffrn_orient_matrix_UB_33      0.0178729000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            113759
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.702
_diffrn_reflns_theta_min         2.611
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
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    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         16736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0416P)^2^+0.4109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0736
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14778
_reflns_number_total             16736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09851h2.cif
_cod_data_source_block           compound5_hexane
_cod_depositor_comments
'Adding full bibliography for 7125855--7125859.cif.'
_cod_database_code               7125856
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C29 H29 F29 Si29 Cl29 '
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.780
_diffrn_oxdiff_digest_frames
;
01bdc549c1ca1f1204112da06cd6631cb8019047ec0
;
_diffrn_oxdiff_digest_hkl
;
0196a740883255ad2e17a6d42e39dbca433ded
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8398(3)
 0.1602(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
4.a Disordered Me refined with riding coordinates:
 C10(H10A,H10B,H10C,H10D,H10E,H10F)
4.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              99924
_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.718
_oxdiff_exptl_absorpt_spherical_max 0.833
_oxdiff_exptl_absorpt_spherical_min 0.831
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by -179.9967\% 
 around [-0.00 -0.00 1.00] (reciprocal) or [-0.34 0.01 0.94] (direct)
;