Agostic Deformations based on Electron Delocalization in the Alkyllithium-complex [{2-(Me3Si)2CLiC5H4N}2]
Scherer, W.; Sirsch, P.; Grosche, M.; Spiegler, M.; Mason, S. A.; Gardiner, M.G.; Chemical Communications 20 (2001) 2072–2073; doi:10.1039/B105452J

data_7123814
_publ_section_title
;
 Agostic Deformations based on Electron Delocalization in the
 Alkyllithium-complex [{2-(Me3Si)2CLiC5H4N}2]
;
_journal_name_full               'Chemical Communications'
_journal_page_first              2072
_journal_page_last               2073
_journal_paper_doi               10.1039/B105452J
_journal_volume                  20
_journal_year                    2001
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C24 H44 Li2 N2 Si4'
_chemical_formula_sum            'C24 H44 Li2 N2 Si4'
_chemical_formula_weight         486.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.4810(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7233(2)
_cell_length_b                   9.8814(2)
_cell_length_c                   12.7702(2)
_cell_measurement_reflns_used    28093
_cell_measurement_temperature    115
_cell_volume                     1476.60(5)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'XD (Koritsanszky et al, 1995)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'KappaCCD (Nonius)'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            80348
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        50.61
_diffrn_reflns_theta_max         50.61
_diffrn_reflns_theta_min         2.70
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (R.H. Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          1.12
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0250
_refine_ls_R_Fsqd_factor         0.0265
_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)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_reflns_number_gt                8905
_reflns_number_total             15534
_reflns_threshold_expression     F>3\s(F)
_cod_data_source_file            1000001.cif
_cod_data_source_block           PCOD1000001
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7123814