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_7125859
_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      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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-03
_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                90
_cell_angle_beta                 91.567(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4610(2)
_cell_length_b                   19.0631(5)
_cell_length_c                   14.6867(3)
_cell_measurement_reflns_used    25192
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      32.6090
_cell_measurement_theta_min      2.9510
_cell_volume                     2088.11(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (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 0.959
_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    -79.00 -31.00   1.00   32.00    --  -17.08 138.00 165.00   48
  2  \w     -8.00  85.00   1.00   32.00    --   17.08  57.00 -60.00   93
  3  \w     -4.00  88.00   1.00   32.00    --   17.08  38.00-120.00   92
  4  \w     -8.00  85.00   1.00   32.00    --   17.08  57.00  30.00   93
  5  \w    -13.00  88.00   1.00   32.00    --   17.08  77.00 120.00  101
  6  \w    -54.00  47.00   1.00   32.00    --   17.08 -77.00 -60.00  101
  7  \w    -20.00  56.00   1.00   32.00    --   17.08 -99.00  60.00   76
  8  \w    -54.00  38.00   1.00   32.00    --   17.08 -38.00-150.00   92
  9  \w    -51.00  42.00   1.00   32.00    --   17.08 -57.00 120.00   93
 10  \w      0.00  70.00   1.00   32.00    --   17.08-123.00 178.59   70
 11  \w    -75.00 -27.00   1.00   32.00    --  -17.08 131.00-124.51   48
 12  \w    -75.00 -27.00   1.00   32.00    --  -17.08 131.00 117.75   48
 13  \w     10.00  79.00   1.00   32.00    --   17.08-138.00 103.00   69
 14  \w    -20.00  56.00   1.00   32.00    --   17.08 -99.00  90.00   76
 15  \w      3.00  72.00   1.00   32.00    --   17.08-126.00  12.92   69
;
_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      -0.0384279000
_diffrn_orient_matrix_UB_12      -0.0259418000
_diffrn_orient_matrix_UB_13      -0.0291259000
_diffrn_orient_matrix_UB_21      -0.0393511000
_diffrn_orient_matrix_UB_22      0.0266594000
_diffrn_orient_matrix_UB_23      -0.0276782000
_diffrn_orient_matrix_UB_31      0.0775713000
_diffrn_orient_matrix_UB_32      0.0006480000
_diffrn_orient_matrix_UB_33      -0.0268494000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.827
_diffrn_reflns_theta_min         2.548
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.47a (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    1.694
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         7458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0417P)^2^+1.5109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5725
_reflns_number_total             7458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09851h2.cif
_cod_data_source_block           compound5_MeOH
_cod_depositor_comments
'Adding full bibliography for 7125855--7125859.cif.'
_cod_original_cell_volume        2088.10(9)
_cod_database_code               7125859
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H30 F30 Si30 Cl30 '
_chemical_oxdiff_usercomment     'Schnappi mit Kristallen aus MeOH'
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.765
_diffrn_oxdiff_digest_frames
;
0195a344ab4844a5687c2ef47cefb54e9601173b8eb
;
_diffrn_oxdiff_digest_hkl
;
01a1fde34cc50a3270c7e4193cb81bd104cc2d
;
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_olex2_refinement_description
;
;
_shelx_res_checksum              50248
_olex2_date_sample_data_collection 2019-04-02
_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 1.217
_oxdiff_exptl_absorpt_empirical_full_min 0.825