Heterometallic Cubanes: Syntheses, Structures, and Magnetic Properties of Lanthanide(III)-Nickel(II) Architectures
Yajie Gao; Lang Zhao; Xuebin Xu; Gong-Feng Xu; Yun-Nan Guo; Jinkui Tang; Zhiliang Liu; Inorganic Chemistry 50 (2011) 1304–1308; doi:10.1021/ic101849h

data_4324423
_publ_section_title
;
 Heterometallic Cubanes: Syntheses, Structures, and Magnetic Properties of
 Lanthanide(III)-Nickel(II) Architectures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1304
_journal_page_last               1308
_journal_paper_doi               10.1021/ic101849h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C44 H63 Cl Gd2 N6 Ni2 O25 S2'
_chemical_formula_weight         1607.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   14.3637(8)
_cell_length_b                   26.6503(15)
_cell_length_c                   14.9105(8)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.49
_cell_volume                     5707.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      191(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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28456
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.151
_exptl_absorpt_correction_T_max  0.6668
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         9986
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.967
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                9141
_reflns_number_total             9986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101849h_si_002_3.cif
_cod_data_source_block           3
_cod_database_code               4324423