A Microporous Metal-Organic Framework with Lewis Basic Nitrogen Sites for High C2H2 Storage and Significantly Enhanced C2H2/CO2 Separation at Ambient Conditions.
Wen, Hui-Min; Wang, Huizhen; Li, Bin; Cui, Yuanjing; Wang, Hailong; Qian, Guodong; Chen, Banglin; Inorganic chemistry 55 (2016) 7214–7218; doi:10.1021/acs.inorgchem.6b00748

data_4347879
_publ_section_title
;
 A Microporous Metal-Organic Framework with Lewis Basic Nitrogen Sites for
 High C2H2 Storage and Significantly Enhanced C2H2/CO2 Separation at
 Ambient Conditions.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7214
_journal_page_last               7218
_journal_paper_doi               10.1021/acs.inorgchem.6b00748
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C20 H16 Cu2 N2 O10'
_chemical_formula_weight         571.43
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.5944(6)
_cell_length_b                   18.5944(6)
_cell_length_c                   38.0120(14)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    99.98(14)
_cell_measurement_theta_max      72.2850
_cell_measurement_theta_min      3.5950
_cell_volume                     11381.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99.98(14)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w 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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            9153
_diffrn_reflns_theta_full        72.98
_diffrn_reflns_theta_max         72.98
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54935
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.855
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.147
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+100.1278P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2126
_reflns_number_gt                2130
_reflns_number_total             2745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00748_si_002.cif
_cod_data_source_block           platon
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4347879