A self-assembled novel octanuclear Cu(ii) ‘pin-wheel’ cluster exhibiting ferromagnetic coupling
Xu, Zhiqiang; Thompson, Laurence K.; Miller, David O.; Chemical Communications  (2001) 1170–; doi:10.1039/b101966j

data_7114674
_publ_section_title
;
 A self-assembled novel octanuclear Cu(ii) &#x2018;pin-wheel&#x2019;
 cluster exhibiting ferromagnetic coupling
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1170
_journal_paper_doi               10.1039/b101966j
_journal_year                    2001
_chemical_formula_sum            'C44 H52.5 Cu4.63 Gd N27.25 O31.63'
_chemical_formula_weight         1920.26
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 90.2820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.6469(14)
_cell_length_b                   18.1576(9)
_cell_length_c                   30.4233(16)
_cell_measurement_temperature    193(2)
_cell_volume                     14719.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35992
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.302
_exptl_absorpt_correction_T_max  0.6560
_exptl_absorpt_correction_T_min  0.4595
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7667
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.543
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.000065(16)
_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           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         15062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+92.4026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                10976
_reflns_number_total             15062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101966j.txt
_cod_data_source_block           X845
_cod_original_formula_sum        'C44 H52.50 Cu4.63 Gd N27.25 O31.63'
_cod_database_code               7114674