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_7125857
_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 Cl5 Si2'
_chemical_formula_sum            'C16 H17 Cl5 Si2'
_chemical_formula_weight         442.72
_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   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-15
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2019-12-11 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.436(2)
_cell_angle_beta                 104.175(3)
_cell_angle_gamma                113.509(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0639(3)
_cell_length_b                   9.3355(3)
_cell_length_c                   13.4071(4)
_cell_measurement_reflns_used    9262
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.4590
_cell_measurement_theta_min      2.4220
_cell_volume                     988.88(6)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -94.00  -1.00   1.00   22.50    --  -23.50 -38.00-180.00   93
  2  \w      6.00  93.00   1.00   22.50    --   24.79  57.00 120.00   87
  3  \w    -20.00  65.00   1.00   22.50    --   24.79 -99.00-180.00   85
  4  \w    -44.00  43.00   1.00   22.50    --   24.79 -57.00-150.00   87
  5  \w    -44.00  53.00   1.00   22.50    --   24.79 -77.00 150.00   97
  6  \w     -4.00  94.00   1.00   22.50    --   24.79  77.00-180.00   98
  7  \w      6.00  93.00   1.00   22.50    --   24.79  57.00 -60.00   87
  8  \w    -20.00  65.00   1.00   22.50    --   24.79 -99.00 -30.00   85
  9  \w     35.00  99.00   1.00   22.50    --   24.79 178.00  90.00   64
 10  \w    -10.00  71.00   1.00   22.50    --   24.79-110.00  94.00   81
 11  \w     -3.00  88.00   1.00   22.50    --   24.79  77.00   0.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0680040000
_diffrn_orient_matrix_UB_12      -0.0554912000
_diffrn_orient_matrix_UB_13      -0.0428698000
_diffrn_orient_matrix_UB_21      -0.0513686000
_diffrn_orient_matrix_UB_22      -0.0225158000
_diffrn_orient_matrix_UB_23      0.0336604000
_diffrn_orient_matrix_UB_31      -0.0277136000
_diffrn_orient_matrix_UB_32      0.0597489000
_diffrn_orient_matrix_UB_33      -0.0116158000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.598
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.359
_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    1.487
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0346P)^2^+0.3420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4816
_reflns_number_total             5777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc09851h2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7125855--7125859.cif.'
_cod_original_cell_volume        988.89(5)
_cod_database_code               7125857
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16H17Cl5Si2
_diffrn_oxdiff_digest_frames
;
017d6c50bdc61a62f4c7ca4da8d651ac0c009596558
;
_diffrn_oxdiff_digest_hkl
;
01e6e059847989d5267026018138a4bbd6fba9
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl1B)
Uanis(Cl2) = Uanis(Cl2B)
Uanis(Cl5) = Uanis(Cl5B)
Uanis(Cl4) = Uanis(Cl4B)
Uanis(C12) = Uanis(C12B)
Uanis(C13) = Uanis(C13B)
Uanis(C15) = Uanis(C15B)
Uanis(C16) = Uanis(C16B)
Uanis(Cl3B) = Uanis(Cl3)
Uanis(C14) = Uanis(C14B)
2. Same fragment restrains
{C12, C13, C14, C15, C16, Cl1, Cl2, Cl3, Cl4, Cl5} sigma for 1-2: 0.02, 1-3:
0.04
as
{C12B, C13B, C14B, C15B, C16B, Cl1B, Cl2B, Cl3B, Cl4B, Cl5B}
3. Others
 Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(Cl1B)=Sof(Cl2B)=
 Sof(Cl3B)=Sof(Cl4B)=Sof(Cl5B)=1-FVAR(1)
 Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=Sof(C16)=Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=
 Sof(Cl4)=Sof(Cl5)=FVAR(1)
;
_shelx_res_checksum              3690
_olex2_date_sample_data_collection 2019-04-25
_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 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.730