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_7037619
_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         '4(C52 H42 Cu4 F4 N4 O13), 2(C H4 O), H2 O '
_chemical_formula_sum            'C210 H178 Cu16 F16 N16 O55'
_chemical_formula_weight         5126.31
_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   mixed
_audit_creation_method           SHELXL-2012
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.999(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   41.2410(18)
_cell_length_b                   13.4071(6)
_cell_length_c                   19.5890(9)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.58
_cell_volume                     10301.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            186697
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.607
_diffrn_reflns_theta_min         2.077
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       prism
_exptl_crystal_F_000             5196
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol; diethylether'
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.397
_exptl_crystal_size_min          0.390
_refine_diff_density_max         1.915
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         15803
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+18.6519P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13478
_reflns_number_total             15803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03643g2.cif
_cod_data_source_block           mo_I06TB64_0m_a
_cod_depositor_comments
'Adding full bibliography for 7037617--7037619.cif.'
_cod_database_code               7037619
_shelxl_version_number           2012-9
_shelx_res_checksum              13770