An Amino-Decorated NbO-Type Metal-Organic Framework for High C2H2 Storage and Selective CO2 Capture
Cai, Jianfeng; Wang, Huizhen; Wang, Hailong; Duan, Xing; Wang, Zhiyu; Cui, Yuanjing; Yang, Yu; Chen, Banglin; Qian, Guodong; RSC Adv.  (2015) –; doi:10.1039/C5RA12700A

data_7222037
_publ_section_title
;
 An Amino-Decorated NbO-Type Metal-Organic Framework for High C2H2 Storage
 and Selective CO2 Capture
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12700A
_journal_year                    2015
_chemical_formula_sum            'C22 H8 Cu2 N O10'
_chemical_formula_weight         573.37
_chemical_name_systematic        ZJU-8
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker XSCANS'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            42594
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    0.849
_exptl_crystal_colour            blue
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_exptl_crystal_description       block
_exptl_crystal_F_000             2565
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_exptl_crystal_size_mid          0.130
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_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0760
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+9.8750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1374
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1927
_reflns_number_total             2777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra12700a2.cif
_cod_data_source_block           8_sq
_cod_original_cell_volume        11618(5)
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