A family of ssa-type copper-based MOFs constructed from unsymmetrical diisophthalates: synthesis, characterization and selective gas adsorption
Chen, Fengli; Bai, Dongjie; Wang, Yao; Jiang, Donghao; He, Yabing; Materials Chemistry Frontiers 1 (2017) 2283–; doi:10.1039/C7QM00302A

data_1553688
_publ_section_title
;
 A family of ssa-type copper-based MOFs constructed from unsymmetrical
 diisophthalates: synthesis, characterization and selective gas adsorption
;
_journal_issue                   11
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              2283
_journal_paper_doi               10.1039/C7QM00302A
_journal_volume                  1
_journal_year                    2017
_chemical_formula_sum            'C27 H18 Cu2 O11'
_chemical_formula_weight         645.49
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_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
;
2017-06-25 deposited with the CCDC.
2017-08-10 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                   18.4455(6)
_cell_length_b                   18.4455(6)
_cell_length_c                   26.4268(5)
_cell_measurement_reflns_used    28201
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74
_cell_measurement_theta_min      1
_cell_volume                     7786.7(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28201
_diffrn_reflns_theta_full        73.91
_diffrn_reflns_theta_max         73.91
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.8107
_exptl_absorpt_correction_T_min  0.7559
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.251
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1593
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.4500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5094
_refine_ls_wR_factor_ref         0.5563
_reflns_number_gt                1516
_reflns_number_total             2942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7qm00302a2.cif
_cod_data_source_block           d
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               1553688