Tridentate Lewis-acids based on triphenylsilane.
Tomaschautzky, Janek; Neumann, Beate; Stammler, Hans-Georg; Mix, Andreas; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1645–1659; doi:10.1039/c6dt04293g

data_7041637
_publ_section_title
;
 Tridentate Lewis-acids based on triphenylsilane.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1645
_journal_page_last               1659
_journal_paper_doi               10.1039/c6dt04293g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C24 H21 F1 Si1'
_chemical_formula_sum            'C24 H21 F Si'
_chemical_formula_weight         356.50
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-23
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2016-10-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   23.2278(6)
_cell_length_b                   23.2278(6)
_cell_length_c                   25.4534(7)
_cell_measurement_reflns_used    24231
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.2990
_cell_measurement_theta_min      3.7880
_cell_volume                     11893.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9970
_diffrn_measurement_details
;
  1 omega -116.00   -8.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000  -30.0000 108

  2 omega -123.00   47.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000    0.0000  120.0000 170

  3 omega   57.00  127.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000 -180.0000 70

  4 omega   13.00   59.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -90.0000 46

  5 omega   13.00   70.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -180.0000 57

  6 omega   57.00  114.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988 -178.0000  -90.0000 57

  7 omega    2.00   82.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  -99.0000  -60.0000 80

  8 omega   18.00   44.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000   90.0000 26

  9 omega   18.00   48.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -180.0000 30

 10 omega   63.00  112.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000   90.0000 49

 11 omega   25.00  100.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  -30.0000 75

 12 omega   13.00   62.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000    0.0000 49

 13 omega   16.00   61.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   90.0000 45

 14 omega   69.00   97.00   1.0000   22.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000    0.0000 28

 15 omega   85.00  114.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 29

 16 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

 17 omega   43.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 47

 18 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 26

 19 omega   82.00  108.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   72.0000   -0.0447 26

 20 omega   85.00  165.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   60.0000 -166.2082 80

 21 omega   81.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 97

 22 omega   82.00  177.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -150.0000 95

 23 omega  112.00  177.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 65

 24 omega   49.00  121.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 72

 25 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 26

 26 omega   85.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

 27 omega   31.00   89.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 58

 28 omega   85.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 26

 29 omega  119.00  173.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 54

 30 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 27

 31 omega   85.00  119.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 34

 32 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

 33 omega  112.00  173.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000   41.7574 61

 34 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 27

 35 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 26

 36 omega   33.00  109.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 76

 37 omega  113.00  149.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 36

 38 omega   85.00  122.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 37

 39 omega   44.00   92.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -60.0000 48

 40 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 26

 41 omega   81.00  176.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 95

 42 omega   81.00  108.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 27

 43 omega   81.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 30

 44 omega  115.00  178.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 63

 45 omega   85.00  148.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 63

 46 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 27

 47 omega   85.00  143.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 58

 48 omega   85.00  177.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 92

 49 omega   41.00  121.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 80

 50 omega   85.00  111.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 26

 51 omega  127.00  154.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 27

 52 omega   81.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 26

 53 omega   41.00  119.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 78

 54 omega   83.00  108.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   74.0000   41.7574 25

 55 omega  143.00  170.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -77.5587 27

 56 omega   85.00  112.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -77.5587 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0713822000
_diffrn_orient_matrix_UB_12      0.0206560000
_diffrn_orient_matrix_UB_13      0.0172007000
_diffrn_orient_matrix_UB_21      -0.0151718000
_diffrn_orient_matrix_UB_22      -0.0721984000
_diffrn_orient_matrix_UB_23      -0.0066023000
_diffrn_orient_matrix_UB_31      0.0229222000
_diffrn_orient_matrix_UB_32      0.0144976000
_diffrn_orient_matrix_UB_33      -0.0576492000
_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  0.0785
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.83
_diffrn_reflns_theta_min         2.80
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.195
_exptl_crystal_description       fragment
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.1515
_exptl_crystal_size_mid          0.1108
_exptl_crystal_size_min          0.0697
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.033
_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     476
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+9.3945P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4490
_reflns_number_total             5207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04293g2.cif
_cod_data_source_block           toma29_19
_cod_depositor_comments
'Adding full bibliography for 7041624--7041640.cif.'
_cod_original_cell_volume        11893.0(7)
_cod_database_code               7041637
_chemical_oxdiff_formula         'C24 H21 Si F'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              10012
_shelxl_version_number           2014-3