An unprecedented octanuclear copper core with C3i symmetry and a paramagnetic ground state
Dmytro S. Nesterov; Julia Jezierska; Oksana V. Nesterova; Armando J. L. Pombeiro; Andrew Ozarowski; Chem.Commun. 50 (2014) 3431–; doi:10.1039/c3cc48107g

data_7112109
_publ_section_title
;
 An unprecedented octanuclear copper core with C3i symmetry and a
 paramagnetic ground state
;
_journal_name_full               Chem.Commun.
_journal_page_first              3431
_journal_paper_doi               10.1039/c3cc48107g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C48 H106 Cu8 N6 O15, 2(B F4), 3(C H3 O)'
_chemical_formula_sum            'C51 H115 B2 Cu8 F8 N6 O18'
_chemical_formula_weight         1782.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   22.3369(13)
_cell_length_b                   22.3369(13)
_cell_length_c                   24.2189(18)
_cell_measurement_temperature    296(2)
_cell_volume                     10464.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27706
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5526
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+326.6373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                1738
_reflns_number_total             2578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48107g3.txt
_cod_data_source_block           149
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7112109