Oxamido-Bridged Bimetallic Complexes Involving Nitronyl Nitroxide Radical Ligands: Crystal Structure and Magnetic Behavior
Liu, Zhi-Liang; Li,; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Crystal Growth & Design 5 (2005) 783–; doi:10.1021/cg0497851

data_4505013
_publ_section_title
;
 Oxamido-Bridged Bimetallic Complexes Involving Nitronyl Nitroxide Radical
 Ligands:&#x2009; Crystal Structure and Magnetic Behavior
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              783
_journal_paper_doi               10.1021/cg0497851
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C32 H52 Cl2 Cu2 N10 O16'
_chemical_formula_weight         1030.82
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 119.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8503(16)
_cell_length_b                   12.4517(14)
_cell_length_c                   14.1060(17)
_cell_measurement_temperature    298(2)
_cell_volume                     2122.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8634
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.209
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1068
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+1.1410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                2967
_reflns_number_total             3754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0497851si20040706_021048.cif
_cod_data_source_block           000629b
_cod_database_code               4505013