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_7123815
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.479(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7220(13)
_cell_length_b                   9.8640(12)
_cell_length_c                   12.7517(15)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      39.97
_cell_measurement_theta_min      3.93
_cell_volume                     1471.7(3)
_computing_cell_refinement       'RAFD9 (ILL)'
_computing_data_collection       'MAD, HKLGEN (ILL)'
_computing_data_reduction        'RACER (ILL)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (C. Giacovazzo, 1992)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.62
_diffrn_measured_fraction_theta_max 0.62
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details
;
hot neutron four-circle diffractometer D9 at the ILL (Grenoble, France)
;
_diffrn_measurement_method       'profile data from coupled \wx\q scans'
_diffrn_radiation_monochromator  'Cu 220'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.82306
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4132
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        39.97
_diffrn_reflns_theta_max         39.97
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          4.5
_exptl_crystal_size_mid          2.2
_exptl_crystal_size_min          1.7
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.0285(8)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0226P)^2^+3.057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                3145
_reflns_number_total             3811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_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               7123815