Two Li-Zn Cluster-Based Metal-Organic Frameworks: Strong H2/CO2 Binding and High Selectivity to CO2.
Huang, Yong-Liang; Zhong, Di-Chang; Jiang, Long; Gong, Yun-Nan; Lu, Tong-Bu; Inorganic chemistry  (2016) –; doi:10.1021/acs.inorgchem.6b02407

data_4344990
_publ_section_title
;
 Two Li-Zn Cluster-Based Metal-Organic Frameworks: Strong H2/CO2 Binding
 and High Selectivity to CO2.
;
_journal_name_full               'Inorganic chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02407
_journal_year                    2016
_chemical_formula_sum            'C31 H45 Li N4 O16 Zn'
_chemical_formula_weight         802.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 97.166(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.0141(5)
_cell_length_b                   21.2383(4)
_cell_length_c                   10.0324(2)
_cell_measurement_reflns_used    5679
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.7840
_cell_measurement_theta_min      4.1240
_cell_volume                     5288.15(18)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11783
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.940
_diffrn_reflns_theta_max         66.940
_diffrn_reflns_theta_min         2.738
_exptl_absorpt_coefficient_mu    2.219
_exptl_absorpt_correction_T_max  0.6652
_exptl_absorpt_correction_T_min  0.5557
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.292
_refine_diff_density_min         -2.929
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1940P)^2^+58.2991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2840
_refine_ls_wR_factor_ref         0.2987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4014
_reflns_number_total             4776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02407_si_003.cif
_cod_data_source_block           2
_cod_database_code               4344990
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.556
_shelx_estimated_absorpt_t_max   0.665
_shelx_res_checksum              91903
_shelx_hkl_checksum              54725
_shelx_fab_checksum              23443