Molecular-level Insight into Unusual Low Pressure CO2 Affinity in Pillared Metal-Organic Frameworks
Nicholas C. Burtch; Himanshu Jasuja; David Dubbeldam; Krista S. Walton; Journal of the American Chemical Society 135 (2013) 7172–7180; doi:10.1021/ja310770c

data_4119736
_publ_section_title
;
 Molecular-level Insight into Unusual Low Pressure CO2 Affinity in
 Pillared Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7172
_journal_page_last               7180
_journal_paper_doi               10.1021/ja310770c
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C H N O Zn'
_chemical_formula_weight         108.40
_chemical_name_systematic
; 
 ? 
;
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_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            28
_cell_length_a                   15.3916(15)
_cell_length_b                   15.3916(15)
_cell_length_c                   9.588(2)
_cell_measurement_temperature    173(2)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
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_exptl_crystal_F_000             1456
_refine_diff_density_max         3.283
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.276
_refine_ls_extinction_coef       0.014(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.981
_refine_ls_R_factor_all          0.2166
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_refine_ls_shift/su_max          0.381
_refine_ls_shift/su_mean         0.099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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