Porous NbO-type metal‒organic framework with inserted acylamide groups exhibiting highly selective CO2 capture
Zheng, Baishu; Liu, Heting; Wang, Zhaoxu; Yu, Xianyong; Yi, Pinggui; Bai, Junfeng; CrystEngComm 15 (2013) 3517–; doi:10.1039/c3ce26177h

data_7209602
_publ_section_title
;
 Porous NbO-type metal--organic framework with inserted acylamide groups
 exhibiting highly selective CO2 capture
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3517
_journal_paper_doi               10.1039/c3ce26177h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C24 H12 Cu2 N2 O12'
_chemical_formula_weight         647.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3* 2'
_symmetry_space_group_name_H-M   'R -3 m :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                54.956(4)
_cell_angle_beta                 54.956(4)
_cell_angle_gamma                54.956(4)
_cell_formula_units_Z            3
_cell_length_a                   20.3883(13)
_cell_length_b                   20.3883(13)
_cell_length_c                   20.3883(13)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      51.915
_cell_measurement_theta_min      4.329
_cell_volume                     5289.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26724
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2007/4; (Bruker, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                2961
_reflns_number_total             3527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26177h.txt
_cod_data_source_block           HNUST_1
_cod_original_cell_volume        5289.3(6)
_cod_original_sg_symbol_H-M      R-3m
_cod_database_code               7209602