Formation of a Metal-Organic Framework with High Gases Uptakes Based upon Amino-Decorated Polyhedral Cages
Yun, Ruirui; Cui, Ranran; Qian, Fujun; Cao, Xiaoyan; luo, shizhong; Zheng, Baishu; RSC Adv.  (2014) –; doi:10.1039/C4RA14607G

data_7219002
_publ_section_title
;
 Formation of a Metal-Organic Framework with High Gases Uptakes Based upon
 Amino-Decorated Polyhedral Cages
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14607G
_journal_year                    2014
_chemical_formula_sum            'C6 H4.36 N3.36 O3 Zn'
_chemical_formula_weight         236.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-20 deposited with the CCDC.
2014-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.4537(9)
_cell_length_b                   13.4537(9)
_cell_length_c                   27.329(4)
_cell_measurement_temperature    296(2)
_cell_volume                     4946.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26236
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1886
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.00013(11)
_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   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0420
_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^)+(0.1005P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                1727
_reflns_number_total             2280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra14607g2.cif
_cod_data_source_block           p4nnc-1
_cod_original_cell_volume        4946.6(8)
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7219002