#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:14:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179886 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/82/7018281.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_7018281
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            'C40 H40 Li4 N4 O8'
_chemical_formula_weight         732.52
_chemical_name_common
;tetrakis(miu3-6-isoquinolinoxo)-tetrakis (methanol)-tetra-
lithium
;
_chemical_name_systematic
;
tetrakis(miu3-6-isoquinolinoxo)-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                   18.261(2)
_cell_length_b                   18.261(2)
_cell_length_c                   11.857(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3953.9(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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2217
_diffrn_reflns_theta_full        20.01
_diffrn_reflns_theta_max         20.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0842
_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)+(0.1146P)²+27.4686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2391
_reflns_number_gt                690
_reflns_number_total             892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11975c.txt
_cod_data_source_block           HLIF-1
_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        3953.9(11)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7018281
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 0.9293(2) 0.2834(2) 1.0387(4) 0.0378(14) Uani 1 1 d .
O2 O 1.0755(2) 0.3887(2) 0.9540(4) 0.0502(15) Uani 1 1 d .
H2B H 1.0776 0.3796 0.8769 0.060 Uiso 1 1 calc R
C2 C 0.8084(4) 0.2715(4) 0.9684(6) 0.049(2) Uani 1 1 d .
H2A H 0.7987 0.2314 1.0142 0.058 Uiso 1 1 calc R
N1 N 0.6481(4) 0.3554(4) 0.7393(6) 0.0611(19) Uani 1 1 d .
C9 C 0.8869(4) 0.3676(4) 0.9019(6) 0.051(2) Uani 1 1 d .
H9A H 0.9324 0.3905 0.9045 0.062 Uiso 1 1 calc R
C3 C 0.7518(3) 0.2997(4) 0.8896(6) 0.043(2) Uani 1 1 d .
C5 C 0.6355(4) 0.2950(5) 0.8057(7) 0.064(2) Uani 1 1 d .
H5A H 0.5902 0.2722 0.7991 0.076 Uiso 1 1 calc R
C1 C 0.8749(4) 0.3057(3) 0.9723(5) 0.0376(18) Uani 1 1 d .
C7 C 0.7699(4) 0.3614(4) 0.8268(6) 0.046(2) Uani 1 1 d .
C4 C 0.6844(4) 0.2659(4) 0.8804(7) 0.060(2) Uani 1 1 d .
H4A H 0.6727 0.2250 0.9235 0.073 Uiso 1 1 calc R
C6 C 0.7100(5) 0.3867(5) 0.7479(7) 0.064(2) Uani 1 1 d .
H6A H 0.7189 0.4275 0.7031 0.077 Uiso 1 1 calc R
C8 C 0.8356(5) 0.3949(4) 0.8315(7) 0.066(2) Uani 1 1 d .
H8A H 0.8453 0.4358 0.7873 0.079 Uiso 1 1 calc R
C10 C 1.1046(6) 0.4539(5) 0.9924(9) 0.103(4) Uani 1 1 d .
H10A H 1.1234 0.4814 0.9298 0.154 Uiso 1 1 calc R
H10B H 1.1434 0.4439 1.0448 0.154 Uiso 1 1 calc R
H10C H 1.0670 0.4817 1.0294 0.154 Uiso 1 1 calc R
Li1 Li 1.0320(5) 0.3167(6) 1.0460(9) 0.042(3) 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 Li1 128.6(5) . 12_758
C1 O1 Li1 125.4(5) . 6_654
Li1 O1 Li1 86.0(5) 12_758 6_654
C1 O1 Li1 129.9(5) . .
Li1 O1 Li1 85.7(5) 12_758 .
Li1 O1 Li1 86.7(5) 6_654 .
C10 O2 Li1 124.9(6) . .
C1 C2 C3 118.8(6) . .
C6 N1 C5 117.7(7) . .
C8 C9 C1 123.3(7) . .
C4 C3 C7 122.0(7) . .
C4 C3 C2 121.0(7) . .
C7 C3 C2 116.9(6) . .
C4 C5 N1 125.1(8) . .
O1 C1 C2 123.0(6) . .
O1 C1 C9 118.3(6) . .
C2 C1 C9 118.7(6) . .
C8 C7 C3 123.8(7) . .
C8 C7 C6 122.1(7) . .
C3 C7 C6 114.1(7) . .
C5 C4 C3 117.4(7) . .
N1 C6 C7 123.8(8) . .
C7 C8 C9 118.4(7) . .
O2 Li1 O1 123.2(6) . 15_667
O2 Li1 O1 118.2(5) . 6_654
O1 Li1 O1 94.2(5) 15_667 6_654
O2 Li1 O1 126.2(6) . .
O1 Li1 O1 93.9(5) 15_667 .
O1 Li1 O1 93.1(5) 6_654 .
O2 Li1 Li1 140.8(6) . 15_667
O1 Li1 Li1 47.4(4) 15_667 15_667
O1 Li1 Li1 47.0(3) 6_654 15_667
O1 Li1 Li1 92.8(3) . 15_667
O2 Li1 Li1 148.8(6) . 12_758
O1 Li1 Li1 47.0(4) 15_667 12_758
O1 Li1 Li1 93.0(3) 6_654 12_758
O1 Li1 Li1 46.9(3) . 12_758
Li1 Li1 Li1 60.7(5) 15_667 12_758
O2 Li1 Li1 144.2(4) . 6_654
O1 Li1 Li1 92.3(3) 15_667 6_654
O1 Li1 Li1 46.8(3) 6_654 6_654
O1 Li1 Li1 46.5(3) . 6_654
Li1 Li1 Li1 59.7(2) 15_667 6_654
Li1 Li1 Li1 59.7(2) 12_758 6_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.331(7) .
O1 Li1 1.961(13) 12_758
O1 Li1 1.963(11) 6_654
O1 Li1 1.974(11) .
O2 C10 1.381(9) .
O2 Li1 1.884(12) .
C2 C1 1.365(9) .
C2 C3 1.484(10) .
N1 C6 1.270(9) .
N1 C5 1.373(10) .
C9 C8 1.350(10) .
C9 C1 1.423(10) .
C3 C4 1.382(10) .
C3 C7 1.390(9) .
C5 C4 1.366(10) .
C7 C8 1.348(10) .
C7 C6 1.512(11) .
Li1 O1 1.961(13) 15_667
Li1 O1 1.963(11) 6_654
Li1 Li1 2.676(19) 15_667
Li1 Li1 2.676(19) 12_758
Li1 Li1 2.70(2) 6_654
