Selective CO2 adsorption and proton conductivity in the two-dimensional Zn(ii) framework with protruded water molecules and flexible ether linkers.
Phang, Won Ju; Lee, Woo Ram; Yoo, Kicheon; Kim, Bongsoo; Hong, Chang Seop; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7850–7853; doi:10.1039/c3dt50896j

data_7021526
_publ_section_title
;
 Selective CO2 adsorption and proton conductivity in the two-dimensional
 Zn(ii) framework with protruded water molecules and flexible ether
 linkers.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7850
_journal_page_last               7853
_journal_paper_doi               10.1039/c3dt50896j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H34 N0 O20 Zn3'
_chemical_formula_weight         1198.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   16.7421(2)
_cell_length_b                   16.7421(2)
_cell_length_c                   14.3737(3)
_cell_measurement_reflns_used    3161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.835
_cell_measurement_theta_min      2.433
_cell_volume                     3489.15(9)
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_collection       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
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_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scan'
_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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0963
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_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45022
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.7813
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.24
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.459
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0863P)^2^+0.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1873
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