Highly selective CO2 capture of an agw-type metal-organic framework with inserted amides: experimental and theoretical studies
Jingui Duan; Zhen Yang; Junfeng Bai; Baishu Zheng; Yizhi Li; Shuhua Li; Chem.Commun. 48 (2012) 3058–; doi:10.1039/c2cc16231h

data_7107464
_publ_section_title
;
 Highly selective CO2 capture of an agw-type metal-organic framework with
 inserted amides: experimental and theoretical studies
;
_journal_name_full               Chem.Commun.
_journal_page_first              3058
_journal_paper_doi               10.1039/c2cc16231h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C32 H22 Cu3 N2 O17'
_chemical_formula_weight         897.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           194
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.701(2)
_cell_length_b                   18.701(2)
_cell_length_c                   49.754(5)
_cell_measurement_temperature    291(2)
_cell_volume                     15069(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            80789
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.8272
_exptl_crystal_density_diffrn    0.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2706
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0276P)^2^+5.8038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                3973
_reflns_number_total             5485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16231h.txt
_cod_data_source_block           2100701a
_cod_database_code               7107464