#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/26/2212651.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212651
loop_
_publ_author_name
'Guang-Ming Ren'
'Dong-Lin Shang'
'Jian-Ping Guo'
_publ_section_title
Bis{μ-N-[(N,N-dimethylamino)dimethylsilyl]-2,6-dimethylanilido}lithium(I)
_journal_coeditor_code           NG2214
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m793
_journal_page_last               m794
_journal_paper_doi               10.1107/S1600536807006460
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Li2 (C12 H21 N2 Si)2]'
_chemical_formula_moiety         'C12 H21 Li1 N2 Si1'
_chemical_formula_sum            'C24 H42 Li2 N4 Si2'
_chemical_formula_weight         456.68
_chemical_melting_point          .173E-171
_chemical_name_systematic
;
Bis{μ-N-[(N,N-dimethylamino)dimethylsilyl]-2,6-dimethylanilido}lithium(I)
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.499(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7958(9)
_cell_length_b                   10.5049(11)
_cell_length_c                   14.0597(14)
_cell_measurement_reflns_used    2419
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.596
_cell_measurement_theta_min      2.449
_cell_volume                     1400.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        2.46
_exptl_absorpt_coefficient_mu    0.144
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0494P)²+1.123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                2305
_reflns_number_total             2461
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2214.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212651
_cod_database_fobs_code          2212651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Si Si1 0.46274(9) 0.84589(9) 0.14536(7) 0.0439(3) Uani d . 1
N N1 0.5442(3) 0.8677(2) 0.05427(19) 0.0400(6) Uani d . 1
N N2 0.4641(4) 1.0010(3) 0.1941(2) 0.0622(9) Uani d . 1
C C1 0.6371(3) 0.7861(3) 0.0224(2) 0.0375(7) Uani d . 1
C C2 0.5897(4) 0.6842(3) -0.0418(2) 0.0474(8) Uani d . 1
C C3 0.6840(5) 0.6123(4) -0.0773(3) 0.0656(11) Uani d . 1
H H3A 0.6504 0.5458 -0.1205 0.079 Uiso calc R 1
C C4 0.8248(5) 0.6361(5) -0.0507(3) 0.0755(13) Uani d . 1
H H4A 0.8872 0.5856 -0.0741 0.091 Uiso calc R 1
C C5 0.8730(4) 0.7356(4) 0.0110(3) 0.0664(11) Uani d . 1
H H5A 0.9691 0.7533 0.0284 0.080 Uiso calc R 1
C C6 0.7832(3) 0.8107(4) 0.0483(2) 0.0481(8) Uani d . 1
C C7 0.4347(4) 0.6533(4) -0.0744(3) 0.0756(12) Uani d . 1
H H7A 0.4215 0.5779 -0.1142 0.113 Uiso calc R 1
H H7B 0.3853 0.7230 -0.1119 0.113 Uiso calc R 1
H H7C 0.3986 0.6393 -0.0177 0.113 Uiso calc R 1
C C8 0.8423(4) 0.9195(4) 0.1148(3) 0.0736(12) Uani d . 1
H H8A 0.8011 0.9977 0.0860 0.110 Uiso calc R 1
H H8B 0.9427 0.9228 0.1238 0.110 Uiso calc R 1
H H8C 0.8211 0.9076 0.1773 0.110 Uiso calc R 1
C C9 0.2741(4) 0.7966(5) 0.1070(3) 0.0799(14) Uani d . 1
H H9A 0.2221 0.8568 0.0603 0.120 Uiso calc R 1
H H9B 0.2358 0.7940 0.1634 0.120 Uiso calc R 1
H H9C 0.2673 0.7138 0.0773 0.120 Uiso calc R 1
C C10 0.5534(4) 0.7301(4) 0.2405(3) 0.0627(10) Uani d . 1
H H10A 0.5491 0.6467 0.2120 0.094 Uiso calc R 1
H H10B 0.5077 0.7292 0.2935 0.094 Uiso calc R 1
H H10C 0.6502 0.7548 0.2652 0.094 Uiso calc R 1
C C11 0.3340(6) 1.0614(5) 0.2057(4) 0.103(2) Uani d . 1
H H11A 0.3065 1.0233 0.2601 0.154 Uiso calc R 1
H H11B 0.2604 1.0495 0.1468 0.154 Uiso calc R 1
H H11C 0.3500 1.1507 0.2177 0.154 Uiso calc R 1
C C12 0.5835(6) 1.0339(5) 0.2757(3) 0.0940(17) Uani d . 1
H H12A 0.5949 1.1247 0.2790 0.141 Uiso calc R 1
H H12B 0.6676 0.9953 0.2657 0.141 Uiso calc R 1
H H12C 0.5665 1.0033 0.3360 0.141 Uiso calc R 1
Li Li1 0.4602(6) 0.9438(5) -0.0761(4) 0.0491(14) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Si1 N2 . . 102.12(13) yes
N1 Si1 C10 . . 113.81(16) ?
N2 Si1 C10 . . 111.60(17) ?
N1 Si1 C9 . . 116.19(18) ?
N2 Si1 C9 . . 106.2(2) ?
C10 Si1 C9 . . 106.67(19) ?
N1 Si1 Li1 . 3_675 50.43(15) ?
N2 Si1 Li1 . 3_675 52.19(15) ?
C10 Si1 Li1 . 3_675 133.89(19) ?
C9 Si1 Li1 . 3_675 119.1(2) ?
C1 N1 Si1 . . 128.9(2) ?
C1 N1 Li1 . . 96.0(2) yes
Si1 N1 Li1 . . 126.3(2) yes
C1 N1 Li1 . 3_675 133.9(3) yes
Si1 N1 Li1 . 3_675 89.2(2) ?
Li1 N1 Li1 . 3_675 73.9(3) ?
C12 N2 C11 . . 111.0(4) ?
C12 N2 Si1 . . 116.7(3) ?
C11 N2 Si1 . . 121.2(3) ?
C12 N2 Li1 . 3_675 100.8(3) ?
C11 N2 Li1 . 3_675 117.7(3) ?
Si1 N2 Li1 . 3_675 85.2(2) ?
N1 C1 C2 . . 122.4(3) ?
N1 C1 C6 . . 120.2(3) ?
C2 C1 C6 . . 117.2(3) ?
N1 C1 Li1 . . 50.77(18) ?
C2 C1 Li1 . . 94.4(2) ?
C6 C1 Li1 . . 122.1(3) ?
C3 C2 C1 . . 120.5(3) ?
C3 C2 C7 . . 119.1(3) ?
C1 C2 C7 . . 120.4(3) ?
C4 C3 C2 . . 121.7(4) ?
C4 C3 H3A . . 119.2 ?
C2 C3 H3A . . 119.2 ?
C3 C4 C5 . . 118.8(4) ?
C3 C4 H4A . . 120.6 ?
C5 C4 H4A . . 120.6 ?
C4 C5 C6 . . 121.9(4) ?
C4 C5 H5A . . 119.1 ?
C6 C5 H5A . . 119.1 ?
C5 C6 C1 . . 120.0(3) ?
C5 C6 C8 . . 119.3(3) ?
C1 C6 C8 . . 120.7(3) ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C6 C8 H8A . . 109.5 ?
C6 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C6 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si1 C10 H10A . . 109.5 ?
Si1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Si1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N2 C11 H11A . . 109.5 ?
N2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N2 C12 Li1 . 3_675 47.7(2) ?
N2 C12 H12A . . 109.5 ?
Li1 C12 H12A 3_675 . 87.2 ?
N2 C12 H12B . . 109.5 ?
Li1 C12 H12B 3_675 . 78.8 ?
H12A C12 H12B . . 109.5 ?
N2 C12 H12C . . 109.5 ?
Li1 C12 H12C 3_675 . 156.4 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N1 Li1 N1 . 3_675 106.1(3) yes
N1 Li1 N2 . 3_675 135.1(3) yes
N1 Li1 N2 3_675 3_675 82.6(2) ?
N1 Li1 Li1 . 3_675 53.5(2) ?
N1 Li1 Li1 3_675 3_675 52.5(2) ?
N2 Li1 Li1 3_675 3_675 118.5(4) ?
N1 Li1 C1 . . 33.28(13) ?
N1 Li1 C1 3_675 . 126.7(3) ?
N2 Li1 C1 3_675 . 106.7(3) ?
Li1 Li1 C1 3_675 . 79.0(3) ?
N1 Li1 Si1 . 3_675 126.6(3) ?
N1 Li1 Si1 3_675 3_675 40.39(13) ?
N2 Li1 Si1 3_675 3_675 42.58(14) ?
Li1 Li1 Si1 3_675 3_675 81.7(3) ?
C1 Li1 Si1 . 3_675 122.4(2) ?
N1 Li1 C12 . 3_675 154.8(3) ?
N1 Li1 C12 3_675 3_675 93.9(2) ?
N2 Li1 C12 3_675 3_675 31.56(17) ?
Li1 Li1 C12 3_675 3_675 143.5(4) ?
C1 Li1 C12 . 3_675 121.6(3) ?
Si1 Li1 C12 3_675 3_675 61.94(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 N1 . 1.686(3) yes
Si1 N2 . 1.767(3) yes
Si1 C10 . 1.861(4) ?
Si1 C9 . 1.864(4) ?
Si1 Li1 3_675 2.602(6) ?
N1 C1 . 1.402(4) yes
N1 Li1 . 1.980(6) yes
N1 Li1 3_675 2.006(6) ?
N2 C12 . 1.460(6) ?
N2 C11 . 1.469(5) ?
N2 Li1 3_675 2.063(6) ?
C1 C2 . 1.402(4) ?
C1 C6 . 1.410(4) ?
C1 Li1 . 2.542(6) ?
C2 C3 . 1.380(5) ?
C2 C7 . 1.507(5) ?
C3 C4 . 1.359(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.365(6) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.379(5) ?
C5 H5A . 0.9300 ?
C6 C8 . 1.498(5) ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 Li1 3_675 2.740(7) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
Li1 N1 3_675 2.006(6) yes
Li1 N2 3_675 2.063(6) yes
Li1 Li1 3_675 2.397(11) ?
Li1 Si1 3_675 2.602(6) ?
Li1 C12 3_675 2.740(7) ?
