#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018288.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_7018288
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            'C48 H48 Li4 N4 O8'
_chemical_formula_weight         836.66
_chemical_name_common
;tetrakis(miu3-4-(4-pyridyl)phenoxo)-tetrakis(methanol)-tetra-
lithium
;
_chemical_name_systematic
;
tetrakis(miu3-4-(4-pyridyl)phenoxo)-
tetrakis(methanol)-tetra-lithium
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   16.813(7)
_cell_length_b                   16.813(7)
_cell_length_c                   16.561(19)
_cell_measurement_temperature    150(2)
_cell_volume                     4681(6)
_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 0.445
_diffrn_measured_fraction_theta_max 0.445
_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  0.3337
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1482
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0972
_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)+(0.1741P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2927
_reflns_number_gt                457
_reflns_number_total             960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11975c.txt
_cod_data_source_block           HLIF-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        4682(6)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7018288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.4224(2) 0.7134(2) 1.0625(4) 0.0533(18) Uani 1 1 d .
C4 C 0.2750(4) 0.6666(4) 0.8651(5) 0.049(2) Uani 1 1 d .
C5 C 0.2236(5) 0.6488(4) 0.7935(6) 0.054(2) Uani 1 1 d .
C1 C 0.3736(4) 0.6987(4) 0.9995(5) 0.045(2) Uani 1 1 d .
O2 O 0.4131(3) 0.8993(3) 1.0066(3) 0.0699(19) Uani 1 1 d .
H2B H 0.4151 0.8925 0.9509 0.084 Uiso 1 1 calc R
C11 C 0.2950(5) 0.7177(5) 0.9987(6) 0.068(3) Uani 1 1 d .
H11A H 0.2733 0.7417 1.0442 0.081 Uiso 1 1 calc R
N1 N 0.1314(5) 0.6180(4) 0.6525(6) 0.079(2) Uani 1 1 d .
C10 C 0.2460(4) 0.7032(4) 0.9339(6) 0.060(3) Uani 1 1 d .
H10A H 0.1928 0.7180 0.9363 0.072 Uiso 1 1 calc R
C2 C 0.4037(4) 0.6638(5) 0.9306(7) 0.077(3) Uani 1 1 d .
H2A H 0.4575 0.6512 0.9284 0.092 Uiso 1 1 calc R
C9 C 0.1482(5) 0.6754(5) 0.7843(7) 0.088(4) Uani 1 1 d .
H9A H 0.1250 0.7055 0.8250 0.106 Uiso 1 1 calc R
Li1 Li 0.4647(6) 0.8240(7) 1.0699(9) 0.054(4) Uani 1 1 d .
C8 C 0.1049(6) 0.6581(6) 0.7146(8) 0.082(3) Uani 1 1 d .
H8A H 0.0528 0.6767 0.7121 0.099 Uiso 1 1 calc R
C3 C 0.3559(5) 0.6468(5) 0.8642(6) 0.077(3) Uani 1 1 d .
H3A H 0.3778 0.6221 0.8191 0.092 Uiso 1 1 calc R
C7 C 0.2036(7) 0.5925(9) 0.6618(9) 0.153(6) Uani 1 1 d .
H7A H 0.2257 0.5637 0.6194 0.184 Uiso 1 1 calc R
C6 C 0.2513(7) 0.6046(8) 0.7300(9) 0.133(5) Uani 1 1 d .
H6A H 0.3019 0.5824 0.7322 0.160 Uiso 1 1 calc R
C12 C 0.3750(15) 0.9596(13) 1.0334(14) 0.38(2) Uani 1 1 d .
H12A H 0.3543 0.9898 0.9889 0.572 Uiso 1 1 calc R
H12B H 0.4102 0.9924 1.0646 0.572 Uiso 1 1 calc R
H12C H 0.3318 0.9420 1.0669 0.572 Uiso 1 1 calc R
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 Li1 142.5(5) . 12_768
C1 O1 Li1 115.8(6) . .
Li1 O1 Li1 85.2(6) 12_768 .
C1 O1 Li1 124.5(7) . 6_564
Li1 O1 Li1 85.0(6) 12_768 6_564
Li1 O1 Li1 87.2(5) . 6_564
C10 C4 C3 117.2(8) . .
C10 C4 C5 122.5(7) . .
C3 C4 C5 120.3(9) . .
C9 C5 C6 114.3(9) . .
C9 C5 C4 124.3(9) . .
C6 C5 C4 121.4(8) . .
O1 C1 C11 123.8(8) . .
O1 C1 C2 119.7(7) . .
C11 C1 C2 116.6(8) . .
C12 O2 Li1 125.3(12) . .
C1 C11 C10 123.3(9) . .
C7 N1 C8 113.4(9) . .
C11 C10 C4 120.6(7) . .
C1 C2 C3 122.0(8) . .
C5 C9 C8 121.0(10) . .
O2 Li1 O1 122.5(7) . 15_567
O2 Li1 O1 115.7(7) . .
O1 Li1 O1 95.0(6) 15_567 .
O2 Li1 O1 128.4(8) . 6_564
O1 Li1 O1 94.7(6) 15_567 6_564
O1 Li1 O1 92.4(5) . 6_564
O2 Li1 Li1 150.8(7) . 15_567
O1 Li1 Li1 48.1(5) 15_567 15_567
O1 Li1 Li1 93.5(4) . 15_567
O1 Li1 Li1 46.7(3) 6_564 15_567
O2 Li1 Li1 137.8(7) . 12_768
O1 Li1 Li1 48.4(6) 15_567 12_768
O1 Li1 Li1 46.7(3) . 12_768
O1 Li1 Li1 93.3(4) 6_564 12_768
Li1 Li1 Li1 62.1(6) 15_567 12_768
O2 Li1 Li1 144.6(5) . 6_564
O1 Li1 Li1 91.9(3) 15_567 6_564
O1 Li1 Li1 46.5(4) . 6_564
O1 Li1 Li1 46.3(3) 6_564 6_564
Li1 Li1 Li1 58.9(3) 15_567 6_564
Li1 Li1 Li1 58.9(3) 12_768 6_564
N1 C8 C9 125.4(9) . .
C2 C3 C4 120.3(9) . .
N1 C7 C6 125.7(11) . .
C5 C6 C7 120.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.349(9) .
O1 Li1 1.949(15) 12_768
O1 Li1 1.994(12) .
O1 Li1 2.003(12) 6_564
C4 C10 1.383(12) .
C4 C3 1.400(10) .
C4 C5 1.497(11) .
C5 C9 1.353(10) .
C5 C6 1.369(13) .
C1 C11 1.360(9) .
C1 C2 1.380(12) .
O2 C12 1.280(14) .
O2 Li1 1.859(14) .
C11 C10 1.375(12) .
N1 C7 1.296(12) .
N1 C8 1.309(13) .
C2 C3 1.391(13) .
C9 C8 1.396(15) .
Li1 O1 1.949(15) 15_567
Li1 O1 2.003(12) 6_564
Li1 Li1 2.67(2) 15_567
Li1 Li1 2.67(2) 12_768
Li1 Li1 2.76(2) 6_564
C7 C6 1.400(16) .
