A Charged Coordination Cage-Based Porous Salt.
Gosselin, Eric J.; Decker, Gerald E.; Antonio, Alexandra M.; Lorzing, Gregory R.; Yap, Glenn P. A.; Bloch, Eric D.; Journal of the American Chemical Society 142 (2020) 9594–9598; doi:10.1021/jacs.0c02806

data_4134957
_publ_section_title
;
 A Charged Coordination Cage-Based Porous Salt.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9594
_journal_page_last               9598
_journal_paper_doi               10.1021/jacs.0c02806
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C228 H180 Cu24 N12 O180 S24, 24(C3 H7 N O)'
_chemical_formula_sum            'C300 H348 Cu24 N36 O204 S24'
_chemical_formula_weight         10016.52
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
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_atom_sites_solution_primary     iterative
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_cell_angle_beta                 90
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_diffrn_measurement_device_type  'Bruker D8 Venture with Photon detector'
_diffrn_measurement_method       '\f and \w shutterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_max         59.013
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_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.7516
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            blue
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_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1943P)^2^+76.9607P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 4134956--4134960.cif.'
_cod_original_cell_volume        36547.1(15)
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