A Heterometallic (NiII-CuII) Decanuclear Cluster Containing Two Distorted Cubane-like Pentanuclear Cores: Synthesis, Structure, and Magnetic Properties
Anindita Chakraborty; Barindra Kumar Ghosh; Jordi Ribas-Arino; Joan Ribas; Tapas Kumar Maji; Inorganic Chemistry 51 (2012) 6440–6442; doi:10.1021/ic300756g

data_4329545
_publ_section_title
;
 A Heterometallic (NiII-CuII) Decanuclear Cluster Containing Two Distorted
 Cubane-like Pentanuclear Cores: Synthesis, Structure, and Magnetic
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6440
_journal_page_last               6442
_journal_paper_doi               10.1021/ic300756g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C98 H130 Cu6 N16 Ni4 O49'
_chemical_formula_weight         2931.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 98.698(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.8151(6)
_cell_length_b                   23.7558(16)
_cell_length_c                   22.5320(14)
_cell_measurement_reflns_used    57208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.3
_cell_volume                     6251.5(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1933
_diffrn_reflns_av_sigmaI/netI    0.2067
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57208
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.8502
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       Block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10924
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.2115
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1139P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2471
_reflns_number_gt                4426
_reflns_number_total             10924
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300756g_si_002.cif
_cod_data_source_block           compound1
_cod_database_code               4329545