Reversible and Selective O2 Chemisorption in a Porous Metal-Organic Host Material
Peter D. Southon; David J. Price; Pia K. Nielsen; Christine J. McKenzie; Cameron J. Kepert; Journal of the American Chemical Society 133 (2011) 10885–10891; doi:10.1021/ja202228v

data_4106402
_publ_contact_author_address
;Department of Chemistry
University of Southern Denmark
Campusvej 55
DK-5230 Odense M
Denmark.
;
_publ_contact_author_email       chk@ifk.sdu.dk
_publ_contact_author_name        'Christine J. McKenzie'
_publ_section_title
;
 Reversible and Selective O2 Chemisorption in a Porous Metal-Organic Host
 Material
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10885
_journal_page_last               10891
_journal_paper_doi               10.1021/ja202228v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C80 H82 Co4 F24 N12 O10 P4'
_chemical_formula_weight         2187.18
_chemical_name_common            '[Co4(O2)2(bpbp)2(BDC)](PF6)4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.225(2)
_cell_length_b                   12.729(3)
_cell_length_c                   36.869(7)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      180
_cell_measurement_theta_min      0
_cell_volume                     4788.7(17)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-Seed!(Barbour,1999),POV-Ray(Cason,2004)
_computing_publication_material  'enCIFer (CCDC, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'ADSC Q315r CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  Silicon(111)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.652529
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            54113
_diffrn_reflns_theta_full        22.02
_diffrn_reflns_theta_max         22.02
_diffrn_reflns_theta_min         1.47
_diffrn_source                   synchrotron
_diffrn_source_type              'PX2-3ID Beamline, Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  'not determined'
_exptl_absorpt_correction_T_min  'not determined'
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_description       plate
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.006
_refine_diff_density_max         2.300
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1712P)^2^+16.9673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2587
_refine_ls_wR_factor_ref         0.2658
_reflns_number_gt                6659
_reflns_number_total             7571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja202228v_si_003.cif
_cod_data_source_block           d06_1_3
_cod_original_cell_volume        4788.7(16)
_cod_database_code               4106402