An Anionic Metal-Organic Framework Constructed from a Triazole-Functionalized Diisophthalate Featuring Hierarchical Cages for Selective Adsorptive C2H2/CH4 and CO2/CH4 Separation
Liu, Zhen; Lv, Lingzhi; He, Yabing; Feng, YunLong; CrystEngComm  (2017) –; doi:10.1039/C7CE00661F

data_7228115
_publ_section_title
;
 An Anionic Metal-Organic Framework Constructed from a
 Triazole-Functionalized Diisophthalate Featuring Hierarchical Cages for
 Selective Adsorptive C2H2/CH4 and CO2/CH4 Separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00661F
_journal_year                    2017
_chemical_formula_sum            'C117 H178 Cu6 N30 O50'
_chemical_formula_weight         3186.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9768(15)
_cell_length_b                   26.9768(15)
_cell_length_c                   39.206(3)
_cell_measurement_reflns_used    196752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      0.997
_cell_volume                     28532(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1509
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            196752
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13309
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         16651
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0684P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                10387
_reflns_number_total             16651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00661f2.cif
_cod_data_source_block           dpf
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               7228115