Design and Synthesis of Two Porous Metal-Organic Frameworks with nboandagw Topologies Showing High CO2 Adsorption Capacity
Zhiqiang Liang; Jingjing Du; Libo Sun; Jin Xu; Ying Mu; Yi Li; Jihong Yu; Ruren Xu; Inorganic Chemistry 52 (2013) 10720–10722; doi:10.1021/ic4017189

data_4336262
_publ_section_title
;
 Design and Synthesis of Two Porous Metal-Organic Frameworks with
 nboandagw Topologies Showing High CO2 Adsorption Capacity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10720
_journal_page_last               10722
_journal_paper_doi               10.1021/ic4017189
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C51 H35 Cu6 N0 O33'
_chemical_formula_weight         1557.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 117.405(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.375(4)
_cell_length_b                   18.692(3)
_cell_length_c                   32.329(7)
_cell_measurement_temperature    293(2)
_cell_volume                     12540(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1557
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            92477
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7951
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_description       block
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         2.574
_refine_diff_density_min         -2.360
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         31371
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2076
_reflns_number_gt                12411
_reflns_number_total             31371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017189_si_002_1.cif
_cod_data_source_block           1
_cod_database_code               4336262