A flexible porous Cu(II) bis-imidazolate framework with ultrahigh concentration of active sites for efficient and recyclable CO2 capture
Dong-Dong Zhou; Chun-Ting He; Pei-Qin Liao; Wei Xue; Wei-Xiong Zhang; Hao-Long Zhou; Jie-Peng Zhang; Xiao-Ming Chen; Chem.Commun. 49 (2013) 11728–; doi:10.1039/c3cc46597g

data_7110125
_publ_section_title
;
 A flexible porous Cu(II) bis-imidazolate framework with ultrahigh
 concentration of active sites for efficient and recyclable CO2 capture
;
_journal_name_full               Chem.Commun.
_journal_page_first              11728
_journal_paper_doi               10.1039/c3cc46597g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C8 H16.8 Cu2 N4 O7.4'
_chemical_formula_weight         414.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 92.146(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7521(8)
_cell_length_b                   11.7077(7)
_cell_length_c                   12.3439(10)
_cell_measurement_temperature    150(2)
_cell_volume                     1552.79(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5587
_diffrn_reflns_theta_full        60.84
_diffrn_reflns_theta_max         60.84
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  0.7047
_exptl_absorpt_correction_T_min  0.5198
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0946
_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^)+(0.1183P)^2^+43.7783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2790
_refine_ls_wR_factor_ref         0.2837
_reflns_number_gt                2182
_reflns_number_total             2454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46597g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'C8 H16.80 Cu2 N4 O7.40'
_cod_database_code               7110125