Magnetic Exchange Coupling in Chloride-Bridged 5f-3d Heterometallic Complexes Generated via Insertion into a Uranium(IV) Dimethylpyrazolate Dimer
Stosh A. Kozimor; Bart M. Bartlett; Jeffrey D. Rinehart; Jeffrey R. Long; Journal of the American Chemical Society 129 (2007) 10672–10674; doi:10.1021/ja0725044

data_4109843
_publ_section_title
;
 Magnetic Exchange Coupling in Chloride-Bridged 5f-3d Heterometallic
 Complexes Generated via Insertion into a Uranium(IV) Dimethylpyrazolate
 Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10672
_journal_page_last               10674
_journal_paper_doi               10.1021/ja0725044
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C29 H37.33 N10.67 U1.33'
_chemical_formula_weight         852.74
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 96.811(2)
_cell_angle_gamma                114.129(2)
_cell_formula_units_Z            3
_cell_length_a                   11.7663(13)
_cell_length_b                   11.9389(13)
_cell_length_c                   19.363(2)
_cell_measurement_reflns_used    1733
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      20.31
_cell_measurement_theta_min      2.23
_cell_volume                     2456.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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    0.0954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14468
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    6.632
_exptl_absorpt_correction_T_max  0.6539
_exptl_absorpt_correction_T_min  0.4793
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      0
_exptl_crystal_description       rod
_exptl_crystal_F_000             1226
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0201P)^2^+0.0637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5928
_reflns_number_total             8552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0725044si20070410_071842.cif
_cod_data_source_block           sak18a
_cod_database_code               4109843