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_7043923
_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.2H2O]'
_chemical_formula_sum            'C38 H48 Cu2 N4 O16'
_chemical_formula_weight         943.88
_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                   18.3150(7)
_cell_length_b                   18.3150(7)
_cell_length_c                   26.7665(14)
_cell_measurement_reflns_used    23236
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      1
_cell_volume                     7775.6(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            23236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.004
_diffrn_reflns_theta_min         4.322
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_platon_squeeze_details
' the residual electron density of 1038 electrons per unit cell was tentatively assigned to 4 DMF and 2 H2O, which were mainly established according to the elemental analysis'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3686
_refine_ls_wR_factor_ref         0.4127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1031
_reflns_number_total             2905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02290e2.cif
_cod_data_source_block           ZJNU-74
_cod_original_cell_volume        7775.6(7)
_cod_database_code               7043923
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5779