Significant gas uptake enhancement by post-exchange of zinc(II) with copper(II) within a metal-organic framework
Xiao-Jun Wang; Pei-Zhou Li; Lei Liu; Quan Zhang; Parijat Borah; Jinye Daniel Wong; Xiu Xiang Chan; Ganguly Rakesh; Yongxin Li; Yanli Zhao; Chem.Commun. 48 (2012) 10286–; doi:10.1039/c2cc34921c

data_7108451
_publ_section_title
;
 Significant gas uptake enhancement by post-exchange of zinc(II) with
 copper(II) within a metal-organic framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              10286
_journal_paper_doi               10.1039/c2cc34921c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C117 H133 N27 O47 Zn8'
_chemical_formula_weight         3192.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4360(4)
_cell_length_b                   26.1150(4)
_cell_length_c                   26.3473(4)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.32
_cell_volume                     18189.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            180525
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.7000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8320
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.000
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         26771
_refine_ls_number_restraints     2145
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                16865
_reflns_number_total             26771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34921c.txt
_cod_data_source_block           zhao17s-sr
_cod_original_sg_symbol_H-M      Pccn
_cod_database_code               7108451