#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/42/1514244.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_1514244
loop_
_publ_author_name
'McOwen, Dennis W.'
'Delp, Samuel A.'
'Paillard, Elie'
'Herriot, Cristelle'
'Han, Sang-Don'
'Boyle, Paul D.'
'Sommer, Roger D.'
'Henderson, Wesley A.'
_publ_section_title
;
 Anion Coordination Interactions in Solvates with the Lithium Salts LiDCTA
 and LiTDI
;
_journal_issue                   15
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              7781
_journal_paper_doi               10.1021/jp412601x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C20 H28 Li2 N10 O6'
_chemical_formula_weight         518.40
_chemical_name_systematic
; 
(G2)1-LiDCTA 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.9912(12)
_cell_angle_beta                 111.4037(12)
_cell_angle_gamma                103.6835(13)
_cell_formula_units_Z            1
_cell_length_a                   9.1877(2)
_cell_length_b                   9.2708(2)
_cell_length_c                   9.6723(2)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    110
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      2.45
_cell_volume                     688.94(3)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            27513
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         33.44
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.9539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0453
_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)+(0.0655P)²+0.0452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                3320
_reflns_number_total             4872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp412601x_si_002.cif
_cod_data_source_block           (G2)1-LiDCTA
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-10461/cifs/1514244.cif.
;
_cod_database_code               1514244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Li1 Li 0.4673(2) 0.2060(2) 0.0363(2) 0.0233(4) Uani 1 1 d
N1 N 0.40614(11) 0.04141(10) 0.13839(10) 0.02054(18) Uani 1 1 d
N2 N 0.45976(11) -0.08183(10) 0.12424(10) 0.02271(19) Uani 1 1 d
N3 N 0.42315(12) -0.16615(11) 0.20727(11) 0.02356(19) Uani 1 1 d
C1 C 0.33140(13) 0.03480(12) 0.23483(12) 0.0193(2) Uani 1 1 d
C2 C 0.34219(13) -0.09594(12) 0.27749(12) 0.0201(2) Uani 1 1 d
C3 C 0.25393(14) 0.14351(13) 0.27878(13) 0.0231(2) Uani 1 1 d
N4 N 0.18707(14) 0.22426(13) 0.31632(13) 0.0335(2) Uani 1 1 d
C4 C 0.27958(13) -0.15645(13) 0.37421(12) 0.0235(2) Uani 1 1 d
N5 N 0.22557(14) -0.20513(13) 0.44953(13) 0.0335(2) Uani 1 1 d
C5 C 0.85784(16) 0.33567(17) 0.23499(17) 0.0335(3) Uani 1 1 d
H5A H 0.959(2) 0.430(2) 0.2932(18) 0.041(4) Uiso 1 1 d
H5B H 0.847(2) 0.271(2) 0.1276(19) 0.048(4) Uiso 1 1 d
H5C H 0.8610(18) 0.2750(19) 0.3053(18) 0.042(4) Uiso 1 1 d
O1 O 0.71042(9) 0.37525(9) 0.19595(9) 0.02533(18) Uani 1 1 d
C6 C 0.70643(15) 0.46668(14) 0.33764(13) 0.0271(2) Uani 1 1 d
H6A H 0.8127(16) 0.5610(16) 0.4023(15) 0.023(3) Uiso 1 1 d
H6B H 0.6915(16) 0.3994(17) 0.3984(16) 0.030(3) Uiso 1 1 d
C7 C 0.56135(14) 0.52145(13) 0.28336(13) 0.0262(2) Uani 1 1 d
H7A H 0.5423(17) 0.5765(17) 0.3721(17) 0.034(4) Uiso 1 1 d
H7B H 0.5813(16) 0.5935(17) 0.2296(16) 0.029(3) Uiso 1 1 d
O2 O 0.41668(9) 0.38164(8) 0.16888(8) 0.02240(17) Uani 1 1 d
C8 C 0.27843(15) 0.41818(14) 0.07872(13) 0.0268(2) Uani 1 1 d
H8A H 0.3235(16) 0.5068(17) 0.0455(15) 0.026(3) Uiso 1 1 d
H8B H 0.2187(16) 0.4514(16) 0.1424(15) 0.030(3) Uiso 1 1 d
C9 C 0.15876(14) 0.26721(15) -0.06605(14) 0.0276(2) Uani 1 1 d
H9A H 0.0998(18) 0.1844(18) -0.0369(16) 0.031(3) Uiso 1 1 d
H9B H 0.0694(18) 0.2894(17) -0.1435(17) 0.037(4) Uiso 1 1 d
O3 O 0.25577(9) 0.21102(9) -0.13830(9) 0.02450(18) Uani 1 1 d
C10 C 0.15346(17) 0.09259(16) -0.29744(14) 0.0332(3) Uani 1 1 d
H10A H 0.078(2) 0.000(2) -0.2934(18) 0.046(4) Uiso 1 1 d
H10B H 0.2313(18) 0.0624(18) -0.3366(17) 0.039(4) Uiso 1 1 d
H10C H 0.081(2) 0.1410(19) -0.3644(18) 0.046(4) Uiso 1 1 d
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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Li1 O3 78.04(6) . .
O2 Li1 N2 162.42(10) . 2_655
O3 Li1 N2 95.83(8) . 2_655
O2 Li1 N1 95.17(8) . .
O3 Li1 N1 112.48(9) . .
N2 Li1 N1 102.38(8) 2_655 .
O2 Li1 O1 78.59(7) . .
O3 Li1 O1 134.20(9) . .
N2 Li1 O1 94.81(8) 2_655 .
N1 Li1 O1 108.39(8) . .
N2 N1 C1 106.11(8) . .
N2 N1 Li1 119.60(8) . .
C1 N1 Li1 134.00(8) . .
N3 N2 N1 111.93(8) . .
N3 N2 Li1 111.09(8) . 2_655
N1 N2 Li1 134.97(8) . 2_655
N2 N3 C2 106.40(8) . .
N1 C1 C2 107.49(8) . .
N1 C1 C3 124.38(9) . .
C2 C1 C3 128.12(9) . .
N3 C2 C1 108.07(9) . .
N3 C2 C4 122.35(9) . .
C1 C2 C4 129.57(9) . .
N4 C3 C1 176.09(12) . .
N5 C4 C2 178.33(11) . .
O1 C5 H5A 111.8(9) . .
O1 C5 H5B 104.8(9) . .
H5A C5 H5B 111.3(13) . .
O1 C5 H5C 109.3(8) . .
H5A C5 H5C 106.8(13) . .
H5B C5 H5C 113.0(13) . .
C5 O1 C6 111.28(9) . .
C5 O1 Li1 123.27(8) . .
C6 O1 Li1 108.20(8) . .
O1 C6 C7 106.93(9) . .
O1 C6 H6A 108.4(7) . .
C7 C6 H6A 109.7(7) . .
O1 C6 H6B 109.7(8) . .
C7 C6 H6B 110.9(8) . .
H6A C6 H6B 111.1(11) . .
O2 C7 C6 106.84(8) . .
O2 C7 H7A 110.7(8) . .
C6 C7 H7A 112.6(8) . .
O2 C7 H7B 108.0(8) . .
C6 C7 H7B 110.0(7) . .
H7A C7 H7B 108.6(11) . .
C8 O2 C7 113.11(8) . .
C8 O2 Li1 115.26(8) . .
C7 O2 Li1 114.39(8) . .
O2 C8 C9 106.76(8) . .
O2 C8 H8A 107.9(7) . .
C9 C8 H8A 110.8(7) . .
O2 C8 H8B 111.6(7) . .
C9 C8 H8B 109.0(8) . .
H8A C8 H8B 110.7(11) . .
O3 C9 C8 106.79(9) . .
O3 C9 H9A 111.3(8) . .
C8 C9 H9A 111.8(8) . .
O3 C9 H9B 110.2(8) . .
C8 C9 H9B 110.7(8) . .
H9A C9 H9B 106.1(11) . .
C9 O3 C10 112.50(9) . .
C9 O3 Li1 109.49(8) . .
C10 O3 Li1 126.11(8) . .
O3 C10 H10A 108.9(9) . .
O3 C10 H10B 106.3(8) . .
H10A C10 H10B 111.3(13) . .
O3 C10 H10C 108.2(9) . .
H10A C10 H10C 108.6(13) . .
H10B C10 H10C 113.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 O2 2.0551(18) .
Li1 O3 2.0780(19) .
Li1 N2 2.0946(19) 2_655
Li1 N1 2.097(2) .
Li1 O1 2.099(2) .
N1 N2 1.3422(11) .
N1 C1 1.3500(13) .
N2 N3 1.3291(13) .
N2 Li1 2.0946(19) 2_655
N3 C2 1.3444(12) .
C1 C2 1.3910(14) .
C1 C3 1.4288(13) .
C2 C4 1.4256(15) .
C3 N4 1.1443(13) .
C4 N5 1.1440(14) .
C5 O1 1.4301(13) .
C5 H5A 0.963(16) .
C5 H5B 1.013(16) .
C5 H5C 0.985(16) .
O1 C6 1.4312(13) .
C6 C7 1.5026(15) .
C6 H6A 0.988(13) .
C6 H6B 0.981(14) .
C7 O2 1.4286(13) .
C7 H7A 0.977(14) .
C7 H7B 0.970(14) .
O2 C8 1.4270(12) .
C8 C9 1.5043(16) .
C8 H8A 1.012(14) .
C8 H8B 1.002(13) .
C9 O3 1.4283(13) .
C9 H9A 0.995(15) .
C9 H9B 0.994(14) .
O3 C10 1.4282(14) .
C10 H10A 0.988(17) .
C10 H10B 0.986(15) .
C10 H10C 1.018(16) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Li1 N1 N2 -162.19(8) . .
O3 Li1 N1 N2 118.63(10) . .
N2 Li1 N1 N2 16.89(13) 2_655 .
O1 Li1 N1 N2 -82.51(10) . .
O2 Li1 N1 C1 10.60(14) . .
O3 Li1 N1 C1 -68.58(14) . .
N2 Li1 N1 C1 -170.32(10) 2_655 .
O1 Li1 N1 C1 90.27(13) . .
C1 N1 N2 N3 -0.16(12) . .
Li1 N1 N2 N3 174.44(9) . .
C1 N1 N2 Li1 161.75(11) . 2_655
Li1 N1 N2 Li1 -23.65(18) . 2_655
N1 N2 N3 C2 0.27(12) . .
Li1 N2 N3 C2 -166.11(9) 2_655 .
N2 N1 C1 C2 -0.01(11) . .
Li1 N1 C1 C2 -173.48(10) . .
N2 N1 C1 C3 -178.84(9) . .
Li1 N1 C1 C3 7.69(18) . .
N2 N3 C2 C1 -0.26(11) . .
N2 N3 C2 C4 178.51(9) . .
N1 C1 C2 N3 0.17(12) . .
C3 C1 C2 N3 178.95(10) . .
N1 C1 C2 C4 -178.48(10) . .
C3 C1 C2 C4 0.29(18) . .
N1 C1 C3 N4 161.2(18) . .
C2 C1 C3 N4 -17.4(19) . .
N3 C2 C4 N5 -126(4) . .
C1 C2 C4 N5 53(4) . .
O2 Li1 O1 C5 157.82(9) . .
O3 Li1 O1 C5 -141.59(12) . .
N2 Li1 O1 C5 -38.64(12) 2_655 .
N1 Li1 O1 C5 66.12(12) . .
O2 Li1 O1 C6 25.55(8) . .
O3 Li1 O1 C6 86.13(13) . .
N2 Li1 O1 C6 -170.92(7) 2_655 .
N1 Li1 O1 C6 -66.16(10) . .
C5 O1 C6 C7 172.14(10) . .
Li1 O1 C6 C7 -49.46(11) . .
O1 C6 C7 O2 52.78(12) . .
C6 C7 O2 C8 -166.00(9) . .
C6 C7 O2 Li1 -31.34(12) . .
O3 Li1 O2 C8 -2.51(10) . .
N2 Li1 O2 C8 68.5(4) 2_655 .
N1 Li1 O2 C8 -114.43(9) . .
O1 Li1 O2 C8 137.82(8) . .
O3 Li1 O2 C7 -136.18(8) . .
N2 Li1 O2 C7 -65.1(4) 2_655 .
N1 Li1 O2 C7 111.90(9) . .
O1 Li1 O2 C7 4.15(9) . .
C7 O2 C8 C9 163.18(9) . .
Li1 O2 C8 C9 28.93(13) . .
O2 C8 C9 O3 -50.30(12) . .
C8 C9 O3 C10 -165.34(10) . .
C8 C9 O3 Li1 49.25(12) . .
O2 Li1 O3 C9 -26.41(9) . .
N2 Li1 O3 C9 170.27(8) 2_655 .
N1 Li1 O3 C9 64.28(11) . .
O1 Li1 O3 C9 -87.20(14) . .
O2 Li1 O3 C10 -165.93(10) . .
N2 Li1 O3 C10 30.75(13) 2_655 .
N1 Li1 O3 C10 -75.24(13) . .
O1 Li1 O3 C10 133.28(13) . .
