Copper(ii) cubanes with a {Cu4O} core and well defined S = 1 ground state.
Escuer, A.; Mayans, J.; Font-Bardia, M; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1604–1613; doi:10.1039/c5dt03643g

data_7037617
_publ_section_title
;
 Copper(ii) cubanes with a {Cu4O} core and well defined S = 1 ground
 state.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1604
_journal_page_last               1613
_journal_paper_doi               10.1039/c5dt03643g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C45 H36 Cu4 F3 N5 O13'
_chemical_formula_sum            'C45 H36 Cu4 F3 N5 O13'
_chemical_formula_weight         1165.95
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
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_diffrn_reflns_theta_max         31.315
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'Re-crystallisation from solvent: Methanol'
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0676
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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;
 w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+8.3884P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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'Adding full bibliography for 7037617--7037619.cif.'
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