Tridentate Lewis acids with phenyl substituted 1,3,5-trisilacyclohexane backbones.
Weisheim, Eugen; Bücker, Lisa; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 45 (2015) 198–207; doi:10.1039/c5dt04208a

data_7037292
_publ_section_title
;
 Tridentate Lewis acids with phenyl substituted 1,3,5-trisilacyclohexane
 backbones.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              198
_journal_page_last               207
_journal_paper_doi               10.1039/c5dt04208a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C21 H24 Si3'
_chemical_formula_sum            'C21 H24 Si3'
_chemical_formula_weight         360.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-09-23
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;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2015-08-20 deposited with the CCDC.
2015-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                94.574(4)
_cell_angle_beta                 100.085(3)
_cell_angle_gamma                100.821(4)
_cell_formula_units_Z            4
_cell_length_a                   10.5439(3)
_cell_length_b                   13.7178(7)
_cell_length_c                   14.6783(6)
_cell_measurement_reflns_used    5297
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      24.8680
_cell_measurement_theta_min      2.1910
_cell_volume                     2039.11(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.6542
_diffrn_measurement_details
;
  1 omega  -41.00   37.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427  -57.0000    0.0000 78

  2 omega  -51.00   35.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427  -57.0000  150.0000 86

  3 omega  -14.00   82.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427   77.0000   30.0000 96

  4 omega   -5.00   88.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427   38.0000 -180.0000 93

  5 omega  -23.00   83.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -       16.1427   19.0000  -30.0000 106

  6 omega  -20.00   26.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208  -99.0000 -120.0000 46

  7 omega  -37.00   51.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208   57.0000  -90.0000 88

  8 omega  -79.00  -18.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208  133.0000   54.3419 61

  9 omega  -85.00  -49.00   1.0000   42.5000
omega____ theta____ kappa____ phi______ frames
    -      -16.2208  143.0000 -158.6729 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0035996000
_diffrn_orient_matrix_UB_12      0.0218293000
_diffrn_orient_matrix_UB_13      -0.0419245000
_diffrn_orient_matrix_UB_21      -0.0111235000
_diffrn_orient_matrix_UB_22      -0.0482530000
_diffrn_orient_matrix_UB_23      -0.0249426000
_diffrn_orient_matrix_UB_31      -0.0688315000
_diffrn_orient_matrix_UB_32      -0.0021097000
_diffrn_orient_matrix_UB_33      -0.0078931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26795
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.956
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       needle
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.2563
_exptl_crystal_size_mid          0.0488
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0670P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3899
_reflns_number_total             7390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04208a2.cif
_cod_data_source_block           all-cis-6
_cod_depositor_comments
'Adding full bibliography for 7037290--7037293.cif.'
_cod_original_cell_volume        2039.12(16)
_cod_database_code               7037292
_chemical_oxdiff_formula         'c20 h20 si3'
_diffrn_reflns_av__r_equivalents 0.0630
_diffrn_oxdiff_twin_integration_method simultaneous
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_res_checksum              57705
_shelxl_version_number           2013-2