Three isoreticular ssa-type MOFs derived from bent diisophthalate ligands: exploring the substituent effect on structural stabilities and selective C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> and CO<sub>2</sub>/CH<sub>4</sub> adsorption properties.
Wang, Yao; He, Minghui; Gao, Xiaoxia; Long, Piao; Zhang, Yingying; Zhong, Haoyan; Wang, Xia; He, Yabing; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12702–12710; doi:10.1039/c8dt02686f

data_7047257
_publ_section_title
;
 Three isoreticular ssa-type MOFs derived from bent diisophthalate
 ligands: exploring the substituent effect on structural stabilities and
 selective C<sub>2</sub>H<sub>2</sub>/CH<sub>4</sub> and
 CO<sub>2</sub>/CH<sub>4</sub> adsorption properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12702
_journal_page_last               12710
_journal_paper_doi               10.1039/c8dt02686f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C21 H15 Cu2 N3 O10'
_chemical_formula_weight         596.46
_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_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
;
2018-06-27 deposited with the CCDC.
2018-08-15 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                   18.4908(5)
_cell_length_b                   18.4908(5)
_cell_length_c                   23.7857(13)
_cell_measurement_reflns_used    25730
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      0.986
_cell_volume                     7043.0(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25730
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.8646
_exptl_absorpt_correction_T_min  0.8204
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1904P)^2^+0.3764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2936
_refine_ls_wR_factor_ref         0.3170
_reflns_number_gt                1852
_reflns_number_total             3277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02686f2.cif
_cod_data_source_block           ZJNU-87
_cod_depositor_comments
'Adding full bibliography for 7047257--7047259.cif.'
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               7047257
_platon_squeeze_void_probe_radius 1.20