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_7125855
_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 H17 F5 Si2'
_chemical_formula_sum            'C16 H17 F5 Si2'
_chemical_formula_weight         360.47
_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             2018-06-28
_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                74.013(3)
_cell_angle_beta                 80.178(3)
_cell_angle_gamma                67.671(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7407(3)
_cell_length_b                   9.4632(4)
_cell_length_c                   13.1078(5)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    99.97(10)
_cell_measurement_theta_max      75.3940
_cell_measurement_theta_min      3.4820
_cell_volume                     851.47(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      99.97(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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   -115.00 -12.00   1.00    1.00    --  -42.33 -77.00-150.00  103
  2  \w    -71.00 -17.00   1.00    1.00    --  -42.33 -57.00-120.00   54
  3  \w   -113.00 -24.00   1.00    1.00    --  -42.33 -38.00 -60.00   89
  4  \w   -113.00 -85.00   1.00    1.00    --  -42.33 -77.00 -60.00   28
  5  \w   -109.00 -83.00   1.00    1.00    --  -42.33 -57.00-120.00   26
  6  \w   -111.00 -21.00   1.00    1.00    --  -42.33 -38.00  60.00   90
  7  \w    -37.00 -12.00   1.00    1.00    --  -42.33 -77.00 -60.00   25
  8  \w    -80.00 -11.00   1.00    1.00    --  -42.33 -77.00  30.00   69
  9  \w    -71.00 -11.00   1.00    1.00    --  -42.33 -77.00 120.00   60
 10  \w   -125.00 -37.00   1.00    1.00    --  -42.33 178.00-150.00   88
 11  \w     57.00 127.00   1.00    1.00    --   42.33 178.00-150.00   70
 12  \w      2.00  29.00   1.00    1.00    --   42.33 -99.00  60.00   27
 13  \w    -19.00  65.00   1.00    1.00    --   42.33 -38.00 150.00   84
 14  \w     83.00 178.00   1.00    1.31    --  111.00  61.00 150.00   95
 15  \w     80.00 135.00   1.00    1.31    --  111.00  77.00  30.00   55
 16  \w    125.00 155.00   1.00    1.31    --  111.00  61.00 120.00   30
 17  \w     84.00 124.00   1.00    1.31    --  111.00  61.00 -90.00   40
 18  \w     84.00 111.00   1.00    1.31    --  111.00  61.00-150.00   27
 19  \w     83.00 128.00   1.00    1.31    --  111.00  61.00  60.00   45
 20  \w     83.00 117.00   1.00    1.31    --  111.00  61.00 120.00   34
 21  \w     84.00 168.00   1.00    1.31    --  111.00  61.00 -30.00   84
 22  \w     40.00 116.00   1.00    1.31    --  111.00-125.00  30.00   76
 23  \w     85.00 123.00   1.00    1.31    --  111.00  61.00-180.00   38
 24  \w    134.00 162.00   1.00    1.31    --  111.00  61.00-150.00   28
 25  \w     50.00 104.00   1.00    1.31    --  111.00 -94.00  30.00   54
 26  \w    135.00 172.00   1.00    1.31    --  111.00  61.00 -90.00   37
 27  \w     80.00 107.00   1.00    1.31    --  111.00  77.00 120.00   27
 28  \w     84.00 160.00   1.00    1.31    --  111.00  61.00 -60.00   76
 29  \w     80.00 107.00   1.00    1.31    --  111.00  77.00 -60.00   27
 30  \w     85.00 120.00   1.00    1.31    --  111.00  61.00   0.00   35
 31  \w     41.00 135.00   1.00    1.31    --  111.00 -45.00 120.00   94
 32  \w     33.00 109.00   1.00    1.31    --  111.00 -94.00 150.00   76
 33  \w     80.00 156.00   1.00    1.31    --  111.00  77.00   0.00   76
 34  \w    113.00 175.00   1.00    1.31    --  111.00  77.00  90.00   62
 35  \w     81.00 107.00   1.00    1.31    --  111.00  77.00  90.00   26
 36  \w     83.00 111.00   1.00    1.31    --  111.00  61.00  90.00   28
 37  \w     80.00 178.00   1.00    1.31    --  111.00  77.00  60.00   98
 38  \w     84.00 111.00   1.00    1.31    --  111.00  61.00  30.00   27
 39  \w     81.00 108.00   1.00    1.31    --  111.00  77.00 150.00   27
 40  \w     80.00 106.00   1.00    1.31    --  111.00  77.00 -30.00   26
 41  \w     53.00 118.00   1.00    1.31    --  111.00-125.00 -60.00   65
 42  \w     80.00 177.00   1.00    1.31    --  111.00  77.00-180.00   97
 43  \w     85.00 111.00   1.00    1.31    --  111.00  61.00-120.00   26
 44  \w     80.00 107.00   1.00    1.31    --  111.00  77.00 -90.00   27
 45  \w     81.00 108.00   1.00    1.31    --  111.00-125.00 -90.00   27
 46  \w     80.00 177.00   1.00    1.31    --  111.00  77.00-120.00   97
 47  \w     33.00 103.00   1.00    1.31    --  111.00 -94.00  90.00   70
 48  \w    147.00 176.00   1.00    1.31    --  111.00 125.00  60.00   29
 49  \w     87.00 121.00   1.00    1.31    --  111.00  51.00-126.56   34
 50  \w     85.00 122.00   1.00    1.31    --  111.00  53.00-120.31   37
;
_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      -0.1111014000
_diffrn_orient_matrix_UB_12      0.0100398000
_diffrn_orient_matrix_UB_13      0.1087046000
_diffrn_orient_matrix_UB_21      -0.1612438000
_diffrn_orient_matrix_UB_22      0.1413239000
_diffrn_orient_matrix_UB_23      -0.0549757000
_diffrn_orient_matrix_UB_31      -0.0905767000
_diffrn_orient_matrix_UB_32      -0.1124578000
_diffrn_orient_matrix_UB_33      -0.0138153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14007
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.669
_diffrn_reflns_theta_min         3.517
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.406
_exptl_crystal_description       irregular
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0447P)^2^+0.2638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3312
_reflns_number_total             3496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09851h2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 7125855--7125859.cif.'
_cod_database_code               7125855
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C16 H17 F5 Si2 '
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.620
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              1142
_olex2_date_sample_data_collection 2018-06-27
_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 1.220
_oxdiff_exptl_absorpt_empirical_full_min 0.835