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_4336263
_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            'C8.5 H3.5 Cu0.75 O3.75'
_chemical_formula_weight         213.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_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            24
_cell_length_a                   18.8028(8)
_cell_length_b                   18.8028(8)
_cell_length_c                   51.883(3)
_cell_measurement_temperature    293(2)
_cell_volume                     15885.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.2304
_diffrn_reflns_av_sigmaI/netI    0.2016
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            113917
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.535
_exptl_crystal_description       block
_exptl_crystal_F_000             2550
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         5.699
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         7273
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2102
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1092P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2640
_refine_ls_wR_factor_ref         0.2832
_reflns_number_gt                2448
_reflns_number_total             7273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017189_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        15885.4(14)
_cod_original_formula_sum        'C8.50 H3.50 Cu0.75 O3.75'
_cod_database_code               4336263