A new tetrazolate zeolite-like framework for highly selective CO2/CH4 and CO2/N2 separation
Shunshun Xiong; Youjin Gong; Hongxia Wang; Hailong Wang; Qiang Liu; Mei Gu; Xiaolin Wang; Banglin Chen; Zhiyong Wang; Chem.Commun. 50 (2014) 12101–; doi:10.1039/C4cc05729E

data_7115738
_publ_section_title
;
 A new tetrazolate zeolite-like framework for highly selective CO2/CH4 and
 CO2/N2 separation
;
_journal_name_full               Chem.Commun.
_journal_page_first              12101
_journal_paper_doi               10.1039/C4cc05729E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C16 H24 N32 O0 Zn4'
_chemical_formula_weight         926.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_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                 95.038(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.2148(14)
_cell_length_b                   13.3436(8)
_cell_length_c                   10.6713(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2725.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12000
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.5996
_exptl_absorpt_correction_T_min  0.5665
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                4298
_reflns_number_total             7489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc05729e2.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               7115738