A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory
Sophia A. Solomon; F. Matthias Bickelhaupt; Richard A. Layfield; Mathias Nilsson; Jordi Poater; Miquel Sola; Chem.Commun. 47 (2011) 6162–; doi:10.1039/c1cc11697e

data_7106418
_publ_section_title
;
 A donor-functionalized, silyl-substituted pentadienyllithium: structural
 insight from experiment and theory
;
_journal_name_full               Chem.Commun.
_journal_page_first              6162
_journal_paper_doi               10.1039/c1cc11697e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C20 H45 Li N2 O Si2'
_chemical_formula_sum            'C20 H45 Li N2 O Si2'
_chemical_formula_weight         392.70
_chemical_name_systematic
;
?
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.374(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4496(6)
_cell_length_b                   17.7496(11)
_cell_length_c                   17.2174(7)
_cell_measurement_reflns_used    10446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4655
_cell_measurement_theta_min      3.0348
_cell_volume                     5227.9(4)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
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_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22053
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.410
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         11675
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+3.4371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1786
_reflns_number_gt                9124
_reflns_number_total             11675
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc11697e.txt
_cod_data_source_block           oral88
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7106418