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#$Date: 2018-08-18 23:50:33 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209918 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061088.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4061088
loop_
_publ_author_name
'Strohmann, Carsten'
'Strohfeldt, Katja'
'Schildbach, Daniel'
'McGrath, Matthew J.'
'O'Brien, Peter'
_publ_section_title
;
 Crystal Structures of (+)-Sparteine Surrogate Adducts of Methyllithium
 and Phenyllithium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5389
_journal_page_last               5391
_journal_paper_doi               10.1021/om0494871
_journal_volume                  23
_journal_year                    2004
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C26 H50 Li2 N4'
_chemical_formula_sum            'C26 H50 Li2 N4'
_chemical_formula_weight         432.58
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.071(3)
_cell_length_b                   13.909(7)
_cell_length_c                   9.755(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1366.5(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.051
_refine_diff_density_rms         0.059
_cod_database_code               4061088
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1376(3) 1.0908(2) 0.2663(4) 0.0418(7) Uani 1 1 d . . .
H1A H 0.151(4) 1.126(3) 0.183(4) 0.074(11) Uiso 1 1 d . . .
H1B H 0.216(5) 1.062(4) 0.292(5) 0.108(16) Uiso 1 1 d . . .
H1C H 0.125(4) 1.148(3) 0.324(4) 0.091(13) Uiso 1 1 d . . .
C2 C 0.1782(4) 0.9188(3) 0.5420(3) 0.0695(11) Uani 1 1 d . . .
H2A H 0.2168 0.983 0.5302 0.104 Uiso 1 1 calc R . .
H2B H 0.2229 0.8858 0.6178 0.104 Uiso 1 1 calc R . .
H2C H 0.0833 0.9247 0.5625 0.104 Uiso 1 1 calc R . .
C3 C 0.1406(3) 0.7653(2) 0.4327(3) 0.0570(9) Uani 1 1 d . . .
H3A H 0.0434 0.77 0.4457 0.068 Uiso 1 1 calc R . .
H3B H 0.1789 0.7362 0.5165 0.068 Uiso 1 1 calc R . .
C4 C 0.1697(3) 0.6992(2) 0.3094(3) 0.0542(8) Uani 1 1 d . . .
H4 H 0.1324 0.6342 0.3299 0.065 Uiso 1 1 calc R . .
C5 C 0.3202(3) 0.6898(2) 0.2955(4) 0.0536(9) Uani 1 1 d . . .
H5A H 0.3432 0.6439 0.2217 0.064 Uiso 1 1 calc R . .
H5B H 0.3598 0.667 0.3824 0.064 Uiso 1 1 calc R . .
C6 C 0.3709(3) 0.7905(2) 0.2605(3) 0.0427(7) Uani 1 1 d . . .
H6 H 0.4696 0.7869 0.251 0.051 Uiso 1 1 calc R . .
C7 C 0.3395(3) 0.8583(3) 0.3804(3) 0.0488(8) Uani 1 1 d . . .
H7A H 0.3892 0.8366 0.4623 0.059 Uiso 1 1 calc R . .
H7B H 0.371 0.9237 0.3571 0.059 Uiso 1 1 calc R . .
C8 C 0.3132(3) 0.8213(2) 0.1205(3) 0.0405(7) Uani 1 1 d . . .
H8 H 0.3372 0.7701 0.053 0.049 Uiso 1 1 calc R . .
C9 C 0.1106(3) 0.7339(2) 0.1736(3) 0.0487(8) Uani 1 1 d . . .
H9A H 0.1264 0.6842 0.1028 0.058 Uiso 1 1 calc R . .
H9B H 0.0133 0.7409 0.1846 0.058 Uiso 1 1 calc R . .
C10 C 0.3704(3) 0.9155(2) 0.0666(3) 0.0449(7) Uani 1 1 d . . .
H10A H 0.4683 0.9102 0.0615 0.054 Uiso 1 1 calc R . .
H10B H 0.3486 0.968 0.1313 0.054 Uiso 1 1 calc R . .
C11 C 0.3161(3) 0.9406(2) -0.0751(3) 0.0519(8) Uani 1 1 d . . .
H11A H 0.349 1.0046 -0.1036 0.062 Uiso 1 1 calc R . .
H11B H 0.3467 0.8926 -0.1431 0.062 Uiso 1 1 calc R . .
C12 C 0.1649(3) 0.9412(2) -0.0691(3) 0.0496(8) Uani 1 1 d . . .
H12A H 0.1346 0.9944 -0.0094 0.06 Uiso 1 1 calc R . .
H12B H 0.1286 0.9522 -0.1621 0.06 Uiso 1 1 calc R . .
C13 C 0.1134(3) 0.8464(2) -0.0137(3) 0.0471(8) Uani 1 1 d . . .
H13A H 0.0152 0.8483 -0.0102 0.057 Uiso 1 1 calc R . .
H13B H 0.1396 0.7938 -0.0765 0.057 Uiso 1 1 calc R . .
Li Li 0.0823(5) 0.9345(4) 0.2608(5) 0.0433(11) Uani 1 1 d . . .
N1 N 0.1958(2) 0.86289(19) 0.4147(2) 0.0450(6) Uani 1 1 d . . .
N2 N 0.1660(2) 0.82636(17) 0.1251(2) 0.0375(6) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Li 2.243(6) 2_575 ?
C1 Li 2.245(6) . ?
C2 N1 1.476(4) . ?
C3 N1 1.477(4) . ?
C3 C4 1.542(5) . ?
C4 C5 1.528(4) . ?
C4 C9 1.530(5) . ?
C5 C6 1.529(4) . ?
C6 C7 1.535(4) . ?
C6 C8 1.544(4) . ?
C7 N1 1.487(4) . ?
C8 N2 1.485(3) . ?
C8 C10 1.524(4) . ?
C9 N2 1.480(4) . ?
C10 C11 1.527(4) . ?
C11 C12 1.524(4) . ?
C12 C13 1.517(5) . ?
C13 N2 1.480(4) . ?
Li N1 2.134(6) . ?
Li N2 2.174(6) . ?
Li C1 2.243(6) 2_575 ?
Li Li 2.463(10) 2_575 ?
