A Zeolite-Like Zinc Triazolate Framework with High Gas Adsorption and Separation Performance
Rui-Biao Lin; Da Chen; Yan-Yong Lin; Jie-Peng Zhang; Xiao-Ming Chen; Inorganic Chemistry 51 (2012) 9950–9955; doi:10.1021/ic301463z

data_4330396
_publ_section_title
;
 A Zeolite-Like Zinc Triazolate Framework with High Gas Adsorption and
 Separation Performance
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9950
_journal_page_last               9955
_journal_paper_doi               10.1021/ic301463z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C4 H6 N8 Zn, C2 H6 O'
_chemical_formula_sum            'C6 H12 N8 O Zn'
_chemical_formula_weight         277.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 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                   10.2040(15)
_cell_length_b                   10.2040(15)
_cell_length_c                   13.0998(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1364.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '/w scan'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5820
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.7152
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.715
_refine_diff_density_min         -1.828
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1342
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1359
_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^)+(0.0923P)^2^+34.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3243
_refine_ls_wR_factor_ref         0.3248
_reflns_number_gt                1314
_reflns_number_total             1342
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301463z_si_002_2.cif
_cod_data_source_block           1t
_cod_database_code               4330396