Versatility of the nature of the magnetic Cu(II)‒U(IV) interaction. Syntheses, crystal structures and magnetic properties of Cu2U and CuU compounds
Lionel Salmon; Pierre Thuéry; Eric Rivière; Jean-Jacques Girerd; Michel Ephritikhine; Dalton Trans.  (2003) 2872–2880; doi:10.1039/b304414a

data_7013103
_publ_section_title
;
 Versatility of the nature of the magnetic Cu(II)--U(IV) interaction.
 Syntheses, crystal structures and magnetic properties of Cu2U and CuU
 compounds
;
_journal_issue                   14
_journal_name_full               'Dalton Trans.'
_journal_page_first              2872
_journal_page_last               2880
_journal_paper_doi               10.1039/b304414a
_journal_year                    2003
_chemical_formula_sum            'C56.5 H50.5 N8.5 O8 U Zn2'
_chemical_formula_weight         1345.32
_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                95.631(5)
_cell_angle_beta                 93.623(5)
_cell_angle_gamma                97.892(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7915(10)
_cell_length_b                   13.6115(10)
_cell_length_c                   16.3246(10)
_cell_measurement_reflns_used    17748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.95
_cell_volume                     2574.9(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans'
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17748
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    4.127
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light brown'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.719
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9029
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0167P)^2^+2.6156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7518
_reflns_number_total             9029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304414a.txt
_cod_data_source_block           '[(ZnL^2^(py))~2~U].2.5py'
_cod_original_formula_sum        'C56.50 H50.50 N8.50 O8 U Zn2'
_cod_database_code               7013103