#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018289.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_7018289
loop_
_publ_author_name
'Zhao, Xiang'
'Wu, Tao'
'Bu, Xianhui'
'Feng, Pingyun'
_publ_section_title
;
 Lithium cubane clusters as tetrahedral, square planar, and linear nodes
 for supramolecular assemblies.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3902
_journal_page_last               3905
_journal_paper_doi               10.1039/c1dt11975c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C24 H32 Li4 N4 O8'
_chemical_formula_weight         532.30
_chemical_name_common
tetrakis(miu3-4-pyridinoxo)-tetrakis(methanol)-tetra-lithium
_chemical_name_systematic
;
tetrakis(miu3-4-pyridinoxo)-
tetrakis(methanol)-tetra-lithium
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7886(4)
_cell_length_b                   8.5114(2)
_cell_length_c                   19.2578(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2915.74(12)
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11002
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.428
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0769
_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)+(0.1258P)²+6.4963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                1911
_reflns_number_total             2567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11975c.txt
_cod_data_source_block           HLIF-0
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               7018289
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
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 0.18993(13) 0.3959(3) 1.00030(12) 0.0251(6) Uani 1 1 d .
O2 O 0.19740(14) 0.6324(3) 0.89456(13) 0.0276(6) Uani 1 1 d .
O4 O 0.15105(16) 0.7412(3) 1.06587(14) 0.0359(7) Uani 1 1 d .
H4B H 0.1147 0.8160 1.0554 0.043 Uiso 1 1 calc R
C4 C 0.09784(17) 0.0403(3) 1.05926(16) 0.0160(7) Uani 1 1 d .
H4A H 0.1096 -0.0653 1.0652 0.019 Uiso 1 1 calc R
O3 O 0.12280(15) 0.2918(3) 0.84409(15) 0.0356(7) Uani 1 1 d .
H3B H 0.1399 0.2130 0.8146 0.043 Uiso 1 1 calc R
C9 C 0.13553(19) 0.9872(4) 0.81000(16) 0.0201(7) Uani 1 1 d .
H9A H 0.1299 1.0929 0.8211 0.024 Uiso 1 1 calc R
C1 C 0.13671(19) 0.3026(4) 1.02578(17) 0.0216(7) Uani 1 1 d .
C5 C 0.1496(2) 0.1417(4) 1.03577(19) 0.0263(8) Uani 1 1 d .
H5A H 0.1972 0.1028 1.0254 0.032 Uiso 1 1 calc R
C10 C 0.1615(2) 0.8870(4) 0.85660(19) 0.0269(8) Uani 1 1 d .
H10A H 0.1737 0.9263 0.9002 0.032 Uiso 1 1 calc R
C6 C 0.17206(19) 0.7272(4) 0.84517(18) 0.0237(8) Uani 1 1 d .
C2 C 0.06552(19) 0.3561(4) 1.04338(19) 0.0276(8) Uani 1 1 d .
H2B H 0.0543 0.4625 1.0394 0.033 Uiso 1 1 calc R
N1 N 0.0289(2) 0.0937(4) 1.07402(19) 0.0472(10) Uani 1 1 d .
C3 C 0.0113(2) 0.2529(4) 1.0667(2) 0.0313(9) Uani 1 1 d .
H3A H -0.0367 0.2890 1.0775 0.038 Uiso 1 1 calc R
C7 C 0.1533(2) 0.6737(5) 0.77908(19) 0.0359(10) Uani 1 1 d .
H7A H 0.1592 0.5681 0.7680 0.043 Uiso 1 1 calc R
C8 C 0.1261(3) 0.7765(5) 0.7300(2) 0.0469(12) Uani 1 1 d .
H8A H 0.1135 0.7406 0.6859 0.056 Uiso 1 1 calc R
N2 N 0.1175(3) 0.9346(5) 0.7468(2) 0.0594(12) Uani 1 1 d .
C11 C 0.0444(3) 0.3232(5) 0.8471(2) 0.0473(11) Uani 1 1 d .
H11A H 0.0183 0.2538 0.8160 0.071 Uiso 1 1 calc R
H11B H 0.0353 0.4301 0.8336 0.071 Uiso 1 1 calc R
H11C H 0.0266 0.3069 0.8936 0.071 Uiso 1 1 calc R
C12 C 0.1730(3) 0.7082(6) 1.1345(2) 0.0572(14) Uani 1 1 d .
H12A H 0.1451 0.7736 1.1659 0.086 Uiso 1 1 calc R
H12B H 0.2257 0.7288 1.1397 0.086 Uiso 1 1 calc R
H12C H 0.1631 0.5998 1.1447 0.086 Uiso 1 1 calc R
Li1 Li 0.1939(3) 0.4045(7) 0.8980(3) 0.0297(14) Uani 1 1 d .
Li2 Li 0.2008(3) 0.6227(7) 0.9958(3) 0.0275(13) Uani 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
C1 O1 Li2 132.9(3) . .
C1 O1 Li2 132.6(3) . 2_565
Li2 O1 Li2 88.8(3) . 2_565
C1 O1 Li1 114.6(3) . .
Li2 O1 Li1 85.1(3) . .
Li2 O1 Li1 85.6(3) 2_565 .
C6 O2 Li1 128.4(3) . .
C6 O2 Li2 138.8(3) . .
Li1 O2 Li2 85.7(3) . .
C6 O2 Li1 117.2(3) . 2_565
Li1 O2 Li1 82.5(3) . 2_565
Li2 O2 Li1 85.9(3) . 2_565
C12 O4 Li2 115.6(3) . .
N1 C4 C5 118.8(3) . .
C11 O3 Li1 122.5(3) . .
C10 C9 N2 119.1(3) . .
O1 C1 C2 122.9(3) . .
O1 C1 C5 121.2(3) . .
C2 C1 C5 115.9(3) . .
C4 C5 C1 124.2(3) . .
C9 C10 C6 124.8(3) . .
O2 C6 C10 121.8(3) . .
O2 C6 C7 122.6(3) . .
C10 C6 C7 115.6(3) . .
C3 C2 C1 120.5(3) . .
C4 N1 C3 120.9(3) . .
C2 C3 N1 119.6(3) . .
C8 C7 C6 120.3(4) . .
C7 C8 N2 119.6(4) . .
C9 N2 C8 120.6(4) . .
O3 Li1 O2 120.5(3) . .
O3 Li1 O2 123.9(3) . 2_565
O2 Li1 O2 97.3(3) . 2_565
O3 Li1 O1 120.3(3) . .
O2 Li1 O1 94.2(3) . .
O2 Li1 O1 93.6(3) 2_565 .
O3 Li1 Li1 146.7(2) . 2_565
O2 Li1 Li1 49.0(2) . 2_565
O2 Li1 Li1 48.4(2) 2_565 2_565
O1 Li1 Li1 92.95(18) . 2_565
O3 Li1 Li2 140.8(3) . .
O2 Li1 Li2 47.3(2) . .
O2 Li1 Li2 95.2(3) 2_565 .
O1 Li1 Li2 46.96(19) . .
Li1 Li1 Li2 61.4(2) 2_565 .
O3 Li1 Li2 144.2(3) . 2_565
O2 Li1 Li2 95.1(3) . 2_565
O2 Li1 Li2 46.9(2) 2_565 2_565
O1 Li1 Li2 46.9(2) . 2_565
Li1 Li1 Li2 60.7(2) 2_565 2_565
Li2 Li1 Li2 61.7(3) . 2_565
O4 Li2 O1 116.7(3) . .
O4 Li2 O2 132.2(3) . .
O1 Li2 O2 94.8(3) . .
O4 Li2 O1 118.3(3) . 2_565
O1 Li2 O1 90.9(3) . 2_565
O2 Li2 O1 94.5(3) . 2_565
O4 Li2 Li1 148.7(3) . .
O1 Li2 Li1 47.91(19) . .
O2 Li2 Li1 47.0(2) . .
O1 Li2 Li1 91.2(3) 2_565 .
O4 Li2 Li1 150.9(3) . 2_565
O1 Li2 Li1 90.9(3) . 2_565
O2 Li2 Li1 47.1(2) . 2_565
O1 Li2 Li1 47.5(2) 2_565 2_565
Li1 Li2 Li1 57.9(3) . 2_565
O4 Li2 Li2 134.8(2) . 2_565
O1 Li2 Li2 45.73(18) . 2_565
O2 Li2 Li2 92.98(18) . 2_565
O1 Li2 Li2 45.42(19) 2_565 2_565
Li1 Li2 Li2 59.5(2) . 2_565
Li1 Li2 Li2 58.8(2) 2_565 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.329(4) .
O1 Li2 1.942(6) .
O1 Li2 1.953(6) 2_565
O1 Li1 1.972(7) .
O2 C6 1.326(4) .
O2 Li1 1.942(6) .
O2 Li2 1.952(7) .
O2 Li1 1.960(6) 2_565
O4 C12 1.407(5) .
O4 Li2 1.903(6) .
C4 N1 1.339(5) .
C4 C5 1.341(5) .
O3 C11 1.422(5) .
O3 Li1 1.897(6) .
C9 C10 1.321(5) .
C9 N2 1.336(5) .
C1 C2 1.388(5) .
C1 C5 1.402(5) .
C10 C6 1.391(5) .
C6 C7 1.392(5) .
C2 C3 1.381(5) .
N1 C3 1.397(5) .
C7 C8 1.375(6) .
C8 N2 1.392(6) .
Li1 O2 1.960(6) 2_565
Li1 Li1 2.574(12) 2_565
Li1 Li2 2.648(8) .
Li1 Li2 2.666(9) 2_565
Li2 O1 1.953(6) 2_565
Li2 Li1 2.666(9) 2_565
Li2 Li2 2.726(11) 2_565
