Lithium cubane clusters as tetrahedral, square planar, and linear nodes for supramolecular assemblies.
Zhao, Xiang; Wu, Tao; Bu, Xianhui; Feng, Pingyun; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3902–3905; doi:10.1039/c1dt11975c

data_7018288
_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/[\s^2^(Fo^2^)+(0.1741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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