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_7125858
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-12
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.387(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5524(4)
_cell_length_b                   14.9892(6)
_cell_length_c                   18.8060(9)
_cell_measurement_reflns_used    6481
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.8030
_cell_measurement_theta_min      4.7740
_cell_volume                     2087.02(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (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      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_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    -57.00   8.00   1.00   25.00    --  -38.50  77.00 120.00   65
  2  \w   -112.00 -12.00   1.00   25.00    --  -38.50 -19.00-120.00  100
  3  \w    -85.00 -39.00   1.00   25.00    --  -38.50 125.00-150.00   46
  4  \w   -106.00 -15.00   1.00   25.00    --  -38.50 -57.00   0.00   91
  5  \w    -54.00  -6.00   1.00   25.00    --  -38.50 125.00 150.00   48
  6  \w     44.00 122.00   1.00   94.00    --  111.00 -61.00  90.00   78
  7  \w     51.00 129.00   1.00   94.00    --  111.00 -30.00  30.00   78
  8  \w    132.00 178.00   1.00   94.00    --  111.00  45.00  90.00   46
  9  \w    102.00 141.00   1.00   94.00    --  111.00 -77.00 -60.00   39
 10  \w     62.00  89.00   1.00   94.00    --  111.00 -77.00 -60.00   27
 11  \w     98.00 125.00   1.00   94.00    --  111.00  30.00  60.00   27
 12  \w    104.00 176.00   1.00   94.00    --  111.00  77.00  30.00   72
 13  \w     46.00  73.00   1.00   94.00    --  111.00-125.00-120.00   27
 14  \w     86.00 113.00   1.00   94.00    --  111.00-125.00-120.00   27
 15  \w     89.00 119.00   1.00   94.00    --  111.00  45.00  90.00   30
 16  \w     91.00 132.00   1.00   94.00    --  111.00 -45.00-120.00   41
 17  \w     42.00  90.00   1.00   94.00    --  111.00 -45.00-120.00   48
 18  \w     77.00 107.00   1.00   94.00    --  111.00 -94.00  90.00   30
 19  \w     90.00 130.00   1.00   94.00    --  111.00  30.00-150.00   40
 20  \w     77.00 113.00   1.00   94.00    --  111.00-125.00  30.00   36
 21  \w     42.00 109.00   1.00   94.00    --  111.00-125.00 -90.00   67
 22  \w     72.00 112.00   1.00   94.00    --  111.00  15.00  30.00   40
;
_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      -0.0498667000
_diffrn_orient_matrix_UB_12      0.0939771000
_diffrn_orient_matrix_UB_13      -0.0307134000
_diffrn_orient_matrix_UB_21      -0.1123682000
_diffrn_orient_matrix_UB_22      0.0160924000
_diffrn_orient_matrix_UB_23      0.0588619000
_diffrn_orient_matrix_UB_31      0.1679090000
_diffrn_orient_matrix_UB_32      0.0385660000
_diffrn_orient_matrix_UB_33      0.0506076000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13183
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.123
_diffrn_reflns_theta_min         3.801
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.873
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.58a (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    1.695
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0649P)^2^+0.8672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3824
_reflns_number_total             4293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09851h2.cif
_cod_data_source_block           compound5_ACN
_cod_depositor_comments
'Adding full bibliography for 7125855--7125859.cif.'
_cod_database_code               7125858
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16H12Cl5F5Si2
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.327
_diffrn_oxdiff_digest_frames
;
0116357fd35ac3b070a71e30e548a9a77701149ff6e
;
_diffrn_oxdiff_digest_hkl
;
010856f013251be24c2d772a888fc3c2568b8c
;
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     42.19
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              14786
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   454
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.189
_oxdiff_exptl_absorpt_empirical_full_min 0.253