Synthesis and Characterization of Paramagnetic Lanthanide Benzyl Complexes
Huang, Wenliang; Upton, Brianna M.; Khan, Saeed I.; Diaconescu, Paula L.; Organometallics 32 (2013) 1379–; doi:10.1021/om3010433

data_4080280
_publ_section_title
;
 Synthesis and Characterization of Paramagnetic Lanthanide Benzyl
 Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1379
_journal_paper_doi               10.1021/om3010433
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C29 H37 Er O2'
_chemical_formula_sum            'C29 H37 Er O2'
_chemical_formula_weight         584.85
_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                75.0660(10)
_cell_angle_beta                 77.7760(10)
_cell_angle_gamma                73.8390(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6498(7)
_cell_length_b                   12.7111(12)
_cell_length_c                   14.1433(13)
_cell_measurement_temperature    100(2)
_cell_volume                     1261.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.896
_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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  0.7307
_exptl_absorpt_correction_T_min  0.4541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                6630
_reflns_number_total             6930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3010433_si_003.cif
_cod_data_source_block           ErBn3(THF)2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080280