Amide and N-oxide functionalization of T-shaped ligands for isoreticular MOFs with giant enhancements in CO2 separation
Ying Xiong; Yan-Zhong Fan; Rui Yang; Sha Chen; Mei Pan; Ji-Jun Jiang; Cheng-Yong Su; Chem.Commun. 50 (2014) 14631–; doi:10.1039/C4cc06697A

data_7115960
_publ_section_title
;
 Amide and N-oxide functionalization of T-shaped ligands for isoreticular
 MOFs with giant enhancements in CO2 separation
;
_journal_name_full               Chem.Commun.
_journal_page_first              14631
_journal_paper_doi               10.1039/C4cc06697A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C14 H8 Cu N2 O6'
_chemical_formula_weight         363.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   18.569(3)
_cell_length_b                   18.569(3)
_cell_length_c                   40.907(8)
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9574
_cell_measurement_theta_min      2.8863
_cell_volume                     12215(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            37403
_diffrn_reflns_theta_full        89.40
_diffrn_reflns_theta_max         89.40
_diffrn_reflns_theta_min         7.01
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  none
_diffrn_standards_number         3394
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.400236
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3294
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    goem
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2652
_reflns_number_gt                3779
_reflns_number_total             6194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06697a2.cif
_cod_data_source_block           LIFM-11
_cod_original_cell_volume        12215(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7115960