#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179562 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/31/4503107.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_4503107
loop_
_publ_author_name
'Xiang, Jiangfeng'
'Chang, Caixian'
'Li, Ming'
'Wu, Simin'
'Yuan, Liangjie'
'Sun, Jutang'
_publ_section_title
;
 A Novel Coordination Polymer as Positive Electrode Material for Lithium
 Ion Battery
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              280
_journal_paper_doi               10.1021/cg070386q
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C3 H3 Li O3'
_chemical_formula_weight         93.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.468(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.940(3)
_cell_length_b                   6.4354(13)
_cell_length_c                   7.9017(16)
_cell_measurement_temperature    273(2)
_cell_volume                     725.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2363
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9342
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.9350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                882
_reflns_number_total             945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070386q-file004.cif
_cod_data_source_block           60912lm1_0m
_cod_original_cell_volume        725.6(3)
_cod_database_code               4503107
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'
'-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
O1 O 0.52068(10) 0.0000 0.6817(2) 0.0236(4) Uani 1 2 d S
O2 O 0.35140(10) 0.0000 0.6549(2) 0.0216(4) Uani 1 2 d S
O3 O 0.16835(11) 0.0000 0.3034(2) 0.0256(4) Uani 1 2 d S
O4 O -0.16004(11) 0.0000 0.0368(2) 0.0275(4) Uani 1 2 d S
C1 C 0.51612(14) 0.0000 0.8362(3) 0.0167(4) Uani 1 2 d S
C2 C 0.41704(13) 0.0000 0.8215(3) 0.0160(4) Uani 1 2 d S
C3 C 0.40587(13) 0.0000 0.9863(3) 0.0184(4) Uani 1 2 d S
H3 H 0.3459 0.0000 0.9785 0.022 Uiso 1 2 calc SR
C4 C 0.08736(14) 0.0000 0.1676(3) 0.0183(4) Uani 1 2 d S
C5 C 0.00467(15) 0.0000 0.1875(3) 0.0216(4) Uani 1 2 d S
H5 H 0.0079 0.0000 0.3080 0.026 Uiso 1 2 calc SR
C6 C -0.08254(14) 0.0000 0.0303(3) 0.0191(4) Uani 1 2 d S
Li1 Li 0.6024(3) 0.0000 0.5499(5) 0.0260(8) Uani 1 2 d S
Li2 Li 0.2180(3) 0.0000 0.5722(5) 0.0273(8) Uani 1 2 d S
O1W1 O 0.18736(8) 0.24520(19) 0.69540(17) 0.0264(3) Uani 1 1 d .
H1W1 H 0.176(2) 0.192(5) 0.780(4) 0.057(8) Uiso 1 1 d .
H2W1 H 0.238(3) 0.318(6) 0.753(5) 0.093(11) 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'
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
C1 O1 Li1 147.27(18) . .
C1 O1 Li1 115.59(17) . 5_656
Li1 O1 Li1 97.15(16) . 5_656
C2 O2 Li2 129.01(17) . .
C2 O2 Li1 113.48(17) . 5_656
Li2 O2 Li1 117.51(17) . 5_656
C4 O3 Li2 135.06(18) . .
O1 C1 C3 124.35(18) . 5_657
O1 C1 C2 115.55(17) . .
C3 C1 C2 120.11(16) 5_657 .
O1 C1 Li1 40.40(12) . 5_656
C3 C1 Li1 164.75(15) 5_657 5_656
C2 C1 Li1 75.14(13) . 5_656
O2 C2 C3 125.62(18) . .
O2 C2 C1 115.22(16) . .
C3 C2 C1 119.15(17) . .
C2 C3 C1 120.74(17) . 5_657
O3 C4 C5 124.44(19) . .
O3 C4 C6 115.87(18) . 5
C5 C4 C6 119.69(18) . 5
C6 C5 C4 121.16(18) . .
O4 C6 C5 124.85(19) . .
O4 C6 C4 116.00(18) . 5
C5 C6 C4 119.15(17) . 5
O1 Li1 O1 82.85(16) . 5_656
O1 Li1 O2 163.0(2) . 5_656
O1 Li1 O2 80.16(15) 5_656 5_656
O1 Li1 O1W1 97.20(13) . 8
O1 Li1 O1W1 128.91(9) 5_656 8
O2 Li1 O1W1 93.47(13) 5_656 8
O1 Li1 O1W1 97.20(13) . 3_545
O1 Li1 O1W1 128.91(9) 5_656 3_545
O2 Li1 O1W1 93.47(13) 5_656 3_545
O1W1 Li1 O1W1 101.91(17) 8 3_545
O1 Li1 C1 106.86(16) . 5_656
O1 Li1 C1 24.01(8) 5_656 5_656
O2 Li1 C1 56.15(10) 5_656 5_656
O1W1 Li1 C1 123.67(10) 8 5_656
O1W1 Li1 C1 123.67(10) 3_545 5_656
O1 Li1 Li1 41.45(10) . 5_656
O1 Li1 Li1 41.40(10) 5_656 5_656
O2 Li1 Li1 121.6(2) 5_656 5_656
O1W1 Li1 Li1 120.18(12) 8 5_656
O1W1 Li1 Li1 120.18(13) 3_545 5_656
C1 Li1 Li1 65.41(14) 5_656 5_656
O1 Li1 Li2 166.87(18) . 5_656
O1 Li1 Li2 110.27(16) 5_656 5_656
O2 Li1 Li2 30.12(10) 5_656 5_656
O1W1 Li1 Li2 74.79(11) 8 5_656
O1W1 Li1 Li2 74.79(11) 3_545 5_656
C1 Li1 Li2 86.26(12) 5_656 5_656
Li1 Li1 Li2 151.7(2) 5_656 5_656
O3 Li2 O2 102.98(19) . .
O3 Li2 O1W1 117.78(13) . .
O2 Li2 O1W1 107.64(14) . .
O3 Li2 O1W1 117.78(13) . 6
O2 Li2 O1W1 107.64(14) . 6
O1W1 Li2 O1W1 102.43(18) . 6
O3 Li2 Li1 70.61(14) . 5_656
O2 Li2 Li1 32.37(10) . 5_656
O1W1 Li2 Li1 123.33(11) . 5_656
O1W1 Li2 Li1 123.33(11) 6 5_656
Li2 O1W1 Li1 125.26(15) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.255(2) .
O1 Li1 1.997(4) .
O1 Li1 1.999(4) 5_656
O2 C2 1.265(2) .
O2 Li2 1.927(4) .
O2 Li1 2.056(4) 5_656
O3 C4 1.258(3) .
O3 Li2 1.908(4) .
O4 C6 1.259(2) .
C1 C3 1.400(3) 5_657
C1 C2 1.531(3) .
C1 Li1 2.782(4) 5_656
C2 C3 1.391(3) .
C3 C1 1.400(3) 5_657
C4 C5 1.395(3) .
C4 C6 1.531(3) 5
C5 C6 1.392(3) .
C6 C4 1.531(3) 5
Li1 O1 1.999(4) 5_656
Li1 O2 2.056(4) 5_656
Li1 O1W1 2.111(3) 8
Li1 O1W1 2.111(3) 3_545
Li1 C1 2.782(4) 5_656
Li1 Li1 2.996(8) 5_656
Li1 Li2 3.406(5) 5_656
Li2 O1W1 2.024(3) .
Li2 O1W1 2.024(3) 6
Li2 Li1 3.406(5) 5_656
O1W1 Li1 2.111(3) 3_455
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
Li1 O1 C1 C3 0.0 . 5_657
Li1 O1 C1 C3 180.0 5_656 5_657
Li1 O1 C1 C2 180.0 . .
Li1 O1 C1 C2 0.0 5_656 .
Li1 O1 C1 Li1 180.000(1) . 5_656
Li2 O2 C2 C3 0.0 . .
Li1 O2 C2 C3 180.0 5_656 .
Li2 O2 C2 C1 180.0 . .
Li1 O2 C2 C1 0.0 5_656 .
O1 C1 C2 O2 0.0 . .
C3 C1 C2 O2 180.0 5_657 .
Li1 C1 C2 O2 0.0 5_656 .
O1 C1 C2 C3 180.0 . .
C3 C1 C2 C3 0.0 5_657 .
Li1 C1 C2 C3 180.0 5_656 .
O2 C2 C3 C1 180.0 . 5_657
C1 C2 C3 C1 0.0 . 5_657
Li2 O3 C4 C5 0.0 . .
Li2 O3 C4 C6 180.0 . 5
O3 C4 C5 C6 180.0 . .
C6 C4 C5 C6 0.0 5 .
C4 C5 C6 O4 180.0 . .
C4 C5 C6 C4 0.0 . 5
C1 O1 Li1 O1 180.0 . 5_656
Li1 O1 Li1 O1 0.0 5_656 5_656
C1 O1 Li1 O2 180.000(2) . 5_656
Li1 O1 Li1 O2 0.000(2) 5_656 5_656
C1 O1 Li1 O1W1 -51.52(10) . 8
Li1 O1 Li1 O1W1 128.48(10) 5_656 8
C1 O1 Li1 O1W1 51.52(10) . 3_545
Li1 O1 Li1 O1W1 -128.48(10) 5_656 3_545
C1 O1 Li1 C1 180.0 . 5_656
Li1 O1 Li1 C1 0.0 5_656 5_656
C1 O1 Li1 Li1 180.000(1) . 5_656
C1 O1 Li1 Li2 0.000(3) . 5_656
Li1 O1 Li1 Li2 180.000(2) 5_656 5_656
C4 O3 Li2 O2 180.0 . .
C4 O3 Li2 O1W1 -61.77(17) . .
C4 O3 Li2 O1W1 61.77(17) . 6
C4 O3 Li2 Li1 180.0 . 5_656
C2 O2 Li2 O3 180.0 . .
Li1 O2 Li2 O3 0.0 5_656 .
C2 O2 Li2 O1W1 54.88(12) . .
Li1 O2 Li2 O1W1 -125.12(12) 5_656 .
C2 O2 Li2 O1W1 -54.88(12) . 6
Li1 O2 Li2 O1W1 125.12(12) 5_656 6
C2 O2 Li2 Li1 180.000(1) . 5_656
O3 Li2 O1W1 Li1 1.3(3) . 3_455
O2 Li2 O1W1 Li1 117.00(18) . 3_455
O1W1 Li2 O1W1 Li1 -129.69(15) 6 3_455
Li1 Li2 O1W1 Li1 85.4(2) 5_656 3_455
