Post-assembly Modification of Phosphine Cages Controls Host-Guest Behavior.
McTernan, Charlie T.; Ronson, Tanya K.; Nitschke, Jonathan R.; Journal of the American Chemical Society 141 (2019) 6837–6842; doi:10.1021/jacs.9b02604

data_4128118
_publ_section_title
;
 Post-assembly Modification of Phosphine Cages Controls Host-Guest
 Behavior.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6837
_journal_page_last               6842
_journal_paper_doi               10.1021/jacs.9b02604
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety
;        
'C156 H108 Fe4 N48 O4 P4, 0.667(C39 H27 N12 O P), 4(O4 S), 16.5(H2 O), 7(C2 H3 N)'
;
_chemical_formula_sum            'C196 H180 Fe4 N63 O37.17 P4.67 S4'
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_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-R 3 2"c'
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_symmetry_space_group_name_Hall  '-R 3 2"c'
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_computing_cell_refinement
;
DIALS 2theta refinement, DIALS 1.7.1-g93fc14f4-release
;
_computing_data_collection       'Diamond GDA'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 1.7.1-g93fc14f4-release
pointless (Evans, P., 2006)
XIA2 0.5.432-ga4ad5612-dials-1.7 (Winter, G., 2010)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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;
CCP4 7.0.052: AIMLESS, version 0.6.2 : 15/01/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
_exptl_crystal_F_000             41982
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_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.015
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.005
_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^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3225
_refine_ls_wR_factor_ref         0.3396
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15823
_reflns_number_total             22355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b02604_si_003.cif
_cod_data_source_block           ctm1582_sq
_cod_original_cell_volume        164551.5(10)
_cod_database_code               4128118
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.995
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              30011
_shelx_hkl_checksum              67086
_shelx_fab_checksum              19964