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_7037618
_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         'C52 H40 Cu4 F4 N4 O12'
_chemical_formula_sum            'C52 H40 Cu4 F4 N4 O12'
_chemical_formula_weight         1243.04
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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.
;
_cell_angle_alpha                90
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_cell_measurement_theta_max      19.28
_cell_measurement_theta_min      2.19
_cell_volume                     10124.9(14)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.469
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0429
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_diffrn_reflns_limit_h_max       35
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_diffrn_reflns_limit_k_max       12
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_diffrn_reflns_limit_l_max       17
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_diffrn_reflns_point_group_measured_fraction_full 0.469
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_diffrn_reflns_theta_max         19.211
_diffrn_reflns_theta_min         2.097
_diffrn_source                   microfocus
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4185
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0730P)^2^+74.5293P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
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_reflns_number_gt                3028
_reflns_number_total             4185
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7037617--7037619.cif.'
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