Cooperative loading and release behavior of a metal-organic receptor.
Gan, Quan; Ronson, Tanya K.; Vosburg, David A.; Thoburn, John D.; Nitschke, Jonathan R.; Journal of the American Chemical Society 137 (2015) 1770–1773; doi:10.1021/ja5120437

data_4123396
_publ_section_title
;
 Cooperative loading and release behavior of a metal-organic receptor.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1770
_journal_page_last               1773
_journal_paper_doi               10.1021/ja5120437
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C172 H114 Cd4 Co2 N16 O10, 4(C2 F6 N O4 S2), 2(C6 H6), 4(C2 H3 N)'
_chemical_formula_sum            'C200 H138 Cd4 Co2 F24 N24 O26 S8'
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_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 1'
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CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
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CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
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Bruker Apex II; SAINT
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'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
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_diffrn_reflns_point_group_measured_fraction_full 0.782
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_diffrn_reflns_theta_min         0.995
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_exptl_absorpt_correction_T_max  0.744989
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_exptl_crystal_size_mid          0.010
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8056
_refine_ls_number_restraints     3145
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.1066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2842
_refine_ls_wR_factor_ref         0.3094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6494
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4123396--4123399.cif.'
_cod_database_code               4123396
_shelx_estimated_absorpt_t_min   0.993
_shelx_estimated_absorpt_t_max   0.993
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_shelx_hkl_checksum              46464