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_7043924
_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 [4DMF.H2O]'
_chemical_formula_sum            'C38 H46 Cu2 N4 O15'
_chemical_formula_weight         925.87
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_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            6
_cell_length_a                   18.6937(6)
_cell_length_b                   18.6937(6)
_cell_length_c                   23.5643(14)
_cell_measurement_reflns_used    115435
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     7131.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.1228
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            115435
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.258
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_platon_squeeze_details
' the residual electron density of 1028 electrons per unit cell was tentatively assigned to 4 DMF and 1 H2O, which were mainly established according to the elemental analysis'
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+1.1494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1889
_reflns_number_total             3063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02290e2.cif
_cod_data_source_block           ZJNU-71
_cod_original_cell_volume        7131.4(6)
_cod_database_code               7043924
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              51104