Design Strategy for the Controlled Generation of Cationic Frameworks and Ensuing Anion-Exchange Capabilities.
Brunet, Gabriel; Robeyns, Koen; Huynh, Racheal P. S.; Lin, Jian-Bin; Collins, Sean P.; Facey, Glenn A.; Shimizu, George K. H.; Woo, Tom K.; Murugesu, Muralee; ACS applied materials & interfaces 11 (2019) 3181–3188; doi:10.1021/acsami.8b15946

data_4515454
_publ_section_title
;
 Design Strategy for the Controlled Generation of Cationic Frameworks and
 Ensuing Anion-Exchange Capabilities.
;
_journal_issue                   3
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              3181
_journal_page_last               3188
_journal_paper_doi               10.1021/acsami.8b15946
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C57 H36 Co3 N15 O7'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

;
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_diffrn_reflns_av_R_equivalents  0.0650
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_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         23.814
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95880
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.698
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.236
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_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.19(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0986P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3814
_reflns_number_total             5110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mm834_kr.cif
_cod_data_source_block           mm834
_cod_original_cell_volume        5805.5(6)
_cod_database_code               4515454
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              82391
_shelx_hkl_checksum              78023
_shelx_fab_checksum              74982