Variation of the ground spin state in homo- and hetero-octanuclear copper(ii) and nickel(ii) double-star complexes with a meso-helicate-type metallacryptand core
Pardo, Emilio; Dul, Marie-Claire; Lescouëzec, Rodrigue; Chamoreau, Lise-Marie; Journaux, Yves; Pasán, Jorge; Ruiz-Pérez, Catalina; Julve, Miguel; Lloret, Francesc; Ruiz-García, Rafael; Cano, Joan; Dalton Transactions 39 (2010) 4786–; doi:10.1039/b926709c

data_7025294
_publ_section_title
;
 Variation of the ground spin state in homo- and hetero-octanuclear
 copper(ii) and nickel(ii) double-star complexes with a meso-helicate-type
 metallacryptand core
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4786
_journal_paper_doi               10.1039/b926709c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C66 H126 Cl4 N24 Ni8 O52.5'
_chemical_formula_weight         2707.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.4870(10)
_cell_angle_beta                 115.9840(10)
_cell_angle_gamma                92.9850(10)
_cell_formula_units_Z            2
_cell_length_a                   20.3117(3)
_cell_length_b                   17.8243(3)
_cell_length_c                   18.3675(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5686.82(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52077
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.487
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2804
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0229(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1394
_refine_ls_number_reflns         25919
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.406
_refine_ls_shift/su_mean         0.099
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1497P)^2^+14.8975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2733
_reflns_number_gt                19048
_reflns_number_total             25919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926709c.txt
_cod_data_source_block           compound_2b
_cod_original_cell_volume        5686.82(16)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C66 H126 Cl4 N24 Ni8 O52.50'
_cod_database_code               7025294