Control of Electronic and Magnetic Coupling via Bridging Ligand Geometry in a Bimetallic Ytterbocene Complex
Christin N. Carlson; Brian L. Scott; Richard L. Martin; Joe D. Thompson; David E. Morris; Kevin D. John; Inorganic Chemistry 46 (2007) 5013–5022; doi:10.1021/ic0702973

data_4308241
_publ_contact_author_address
;MS J582
Los Alamos National Laboratory
Los Alamos, NM 87545
;
_publ_contact_author_email       kjohn@lanl.gov
_publ_contact_author_name        'Kevin D. John'
_publ_section_title
;
Control of Electronic and Magnetic Coupling via Bridging Ligand Geometry in
a Bimetallic Ytterbocene Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5013
_journal_page_last               5022
_journal_paper_doi               10.1021/ic0702973
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C85 H102 N6 O2 Yb2'
_chemical_formula_weight         1585.81
_chemical_name_systematic
; 
 ? 
;
_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                70.861(1)
_cell_angle_beta                 85.484(1)
_cell_angle_gamma                70.859(1)
_cell_formula_units_Z            2
_cell_length_a                   15.2508(17)
_cell_length_b                   16.4829(19)
_cell_length_c                   17.400(2)
_cell_measurement_temperature    141(2)
_cell_volume                     3901.7(8)
_computing_cell_refinement       'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_data_collection       'APEX II, v. 1.08 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+, v. 7.06 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL, v. 6.10, (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w 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  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39723
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.431
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.041
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         14407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0667
_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^)+(0.1024P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.1947
_reflns_number_gt                9926
_reflns_number_total             14407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0702973si20070214_042646.cif
_cod_data_source_block           apx330s
_cod_original_cell_volume        3901.6(8)
_cod_database_code               4308241