Structure and Magnetic Property of an Octadecanuclear Cu(II) Complex
Takuya Shiga; Kazuya Maruyama; Lingqin Han; Hiroki Oshio; Chemistry Letters 34 (2005) 1648–; doi:10.1246/cl.2005.1648

data_8000069
_publ_section_title
;
 Structure and Magnetic Property of an Octadecanuclear Cu(II) Complex
;
_journal_issue                   12
_journal_name_full               'Chemistry Letters'
_journal_page_first              1648
_journal_paper_doi               10.1246/cl.2005.1648
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C84 H124 Cu18 N12 O76 P8'
_chemical_formula_weight         3909.43
_chemical_name_systematic        Cu18
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.958(5)
_cell_length_b                   30.017(5)
_cell_length_c                   17.204(3)
_cell_measurement_temperature    273(2)
_cell_volume                     14954(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71297
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.682
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             7848
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         11037
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          3.685
_refine_ls_shift/su_mean         0.096
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+63.9594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                7753
_reflns_number_total             11037
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               8000069