A Porous Metal-Organic Framework Based on an Asymmetric Angular Diisophthalate for Selective Adsorption of C2H2 and CO2 over CH4
Jiao, Jingjing; Jiang, Donghao; Chen, Fengli; Bai, Dongjie; He, Yabing; Dalton Trans.  (2017) –; doi:10.1039/C7DT01450C

data_7043098
_publ_section_title
;
 A Porous Metal-Organic Framework Based on an Asymmetric Angular
 Diisophthalate for Selective Adsorption of C2H2 and CO2 over CH4
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01450C
_journal_year                    2017
_chemical_formula_sum            'C26 H17 Cu2 N O10'
_chemical_formula_weight         630.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.7251(3)
_cell_length_b                   18.7251(3)
_cell_length_c                   23.3446(6)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.3
_cell_measurement_theta_min      2.2
_cell_volume                     7088.7(2)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1065
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            117877
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.7673
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+15.7534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                2012
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01450c2.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7043098