Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of Coordination Cages.
Jansze, Suzanne M.; Cecot, Giacomo; Wise, Matthew D.; Zhurov, Konstantin O.; Ronson, Tanya K.; Castilla, Ana M.; Finelli, Alba; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Zelinskii, Genrikh E.; Vologzhanina, Anna V.; Voloshin, Yan Z.; Nitschke, Jonathan R.; Severin, Kay; Journal of the American Chemical Society 138 (2016) 2046–2054; doi:10.1021/jacs.5b13190

data_4124908
_publ_section_title
;
 Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of
 Coordination Cages.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2046
_journal_page_last               2054
_journal_paper_doi               10.1021/jacs.5b13190
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C30 H38 B2 Fe N8 O6, 2(C H4 O), 2(Cl)'
_chemical_formula_sum            'C32 H46 B2 Cl2 Fe N8 O8'
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_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
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;
2015-04-07 # Formatted by publCIF

;
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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_computing_molecular_graphics    'Bruker SHELXTL'
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'synchroton, beamline BM01A/ESRF, Swiss-Norwegian Beamline'
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_diffrn_reflns_point_group_measured_fraction_full 0.970
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
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_exptl_crystal_colour            red
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_exptl_crystal_size_mid          0.150
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_refine_diff_density_max         1.496
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_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.493(16)
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_refine_ls_number_reflns         14977
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_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+2.2553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.892
_reflns_number_gt                14814
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_publcif_datablock.id            {4e41bce9-3914-4991-bc7b-796701187366}
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_cod_depositor_comments
'Adding full bibliography for 4124901--4124909.cif.'
_cod_database_code               4124908
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_shelx_estimated_absorpt_t_min   0.853
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_shelx_res_checksum              30681
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