Large, heterometallic coordination cages based on ditopic metallo-ligands with 3-pyridyl donor groups
Wise, Matthew D.; Holstein, Julian J.; Pattison, Philip; Besnard, Celine; Solari, Euro; Scopelliti, Rosario; Bricogne, Gerard; Severin, Kay; Chem. Sci. 6 (2015) 1004–; doi:10.1039/C4SC03046J

data_1518257
_publ_section_title
;
 Large, heterometallic coordination cages based on ditopic metallo-ligands
 with 3-pyridyl donor groups
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1004
_journal_paper_doi               10.1039/C4SC03046J
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C336 H384 B24 Fe12 N96 O72 Pd6, 2(C7 H8), 9(N O3)'
_chemical_formula_sum            'C350 H400 B24 Fe12 N105 O99 Pd6'
_chemical_formula_weight         9229.77
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_space_group_name_Hall           '-P 1'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.1029
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    0.820
_exptl_crystal_description       plate
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'by layering a solution of complex 6 in MeCN onto toluene'
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_refine_ls_number_reflns         51393
_refine_ls_number_restraints     15269
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1105
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1838P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3519
_reflns_Friedel_coverage         0.000
_reflns_number_gt                31350
_reflns_number_total             51393
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc03046j2.cif
_cod_data_source_block           cage6
_cod_depositor_comments
'Adding full bibliography for 1518252--1518257.cif.'
_cod_database_code               1518257
_shelx_estimated_absorpt_t_min   0.633
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