Two NbO-type MOFs based on linear and zigzag diisophthalate ligands: exploring the effect of ligand-originated MOF isomerization on gas adsorption properties
Wang, Yao; He, Minghui; Gao, Xiaoxia; Zhang, Yingying; Zhong, Haoyan; Long, Piao; Wang, Xia; He, Yabing; Inorganic Chemistry Frontiers 5 (2018) 2811–; doi:10.1039/C8QI00946E

data_4349918
_publ_section_title
;
 Two NbO-type MOFs based on linear and zigzag diisophthalate ligands:
 exploring the effect of ligand-originated MOF isomerization on gas
 adsorption properties
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2811
_journal_paper_doi               10.1039/C8QI00946E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C22 H12 Cu2 O10 S2'
_chemical_formula_weight         627.52
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-09-03 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.4854(3)
_cell_length_b                   18.4854(3)
_cell_length_c                   44.3369(10)
_cell_measurement_reflns_used    12519
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.16
_cell_measurement_theta_min      0.978
_cell_volume                     13120.6(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      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            12519
_diffrn_reflns_theta_full        74.16
_diffrn_reflns_theta_max         74.16
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.7289
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2826
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.406
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.2959
_reflns_number_gt                2846
_reflns_number_total             3189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qi00946e2.cif
_cod_data_source_block           dp_CCDC1
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               4349918