A zeolitic porous lithium - organic framework constructed from cubane clusters
Xiang Zhao; Tao Wu; Shou-Tian Zheng; Le Wang; Xianhui Bu; Pingyun Feng; Chem.Commun. 47 (2011) 5536–; doi:10.1039/c1cc11245g

data_7106382
_publ_section_title
;
 A zeolitic porous lithium - organic framework constructed from cubane
 clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              5536
_journal_paper_doi               10.1039/c1cc11245g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C20 H16 Li4 N4 O5'
_chemical_formula_weight         105.03
_chemical_name_systematic        tetrakis(m3-4-hydroxypyridine)-tetra-lithium
_space_group_IT_number           112
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2c'
_symmetry_space_group_name_H-M   'P -4 2 c'
_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            2
_cell_length_a                   10.9909(10)
_cell_length_b                   10.9909(10)
_cell_length_c                   10.991
_cell_measurement_temperature    100(2)
_cell_volume                     1327.71(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2848
_diffrn_reflns_theta_full        19.82
_diffrn_reflns_theta_max         19.82
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(8)
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0942
_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^)+(0.0000P)^2^+7.2470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                536
_reflns_number_total             611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11245g.txt
_cod_data_source_block           Li-Cubane-1
_cod_original_cell_volume        1327.70(17)
_cod_original_sg_symbol_H-M      P-42c
_cod_database_code               7106382