A Comparative Study of C2H2 Adsorption Properties in Five Isomeric Copper-Based MOFs Based on Naphthalene-Derived Diisophthalates
Chen, Fengli; Bai, Dongjie; Jiang, Donghao; Wang, Yao; He, Yabing; Dalton Trans.  (2017) –; doi:10.1039/C7DT02290E

data_7043922
_publ_section_title
;
 A Comparative Study of C2H2 Adsorption Properties in Five Isomeric
 Copper-Based MOFs Based on Naphthalene-Derived Diisophthalates
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02290E
_journal_year                    2017
_chemical_formula_moiety         'C26 H16 Cu2 O10 [6DMF]'
_chemical_formula_sum            'C44 H58 Cu2 N6 O16'
_chemical_formula_weight         1054.04
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   18.5628(12)
_cell_length_b                   18.5628(12)
_cell_length_c                   39.707(2)
_cell_measurement_reflns_used    78568
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      0.999
_cell_volume                     11849.1(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            78489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         1.367
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             4950
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_platon_squeeze_details
' the residual electron density of 2695 electrons per unit cell was tentatively assigned to 6 DMF, which were mainly established according to the elemental analysis'
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         3341
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1314P)^2^+23.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2485
_reflns_number_total             3341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02290e2.cif
_cod_data_source_block           ZJNU-73
_cod_original_cell_volume        11849.1(16)
_cod_database_code               7043922
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.895
_shelx_res_checksum              3779
_platon_squeeze_void_probe_radius 1.20