In situ synthesis of lanthanide complexes supported by a ferrocene diamide ligand: extension to redox-active lanthanide ions
Huang, Wenliang; Brosmer, Jonathan L.; Diaconescu, Paula L.; New J. Chem. 39 (2015) 7696–; doi:10.1039/C5NJ01402F

data_7055049
_publ_section_title
;
 In situ synthesis of lanthanide complexes supported by a ferrocene
 diamide ligand: extension to redox-active lanthanide ions
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7696
_journal_paper_doi               10.1039/C5NJ01402F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C51 H84 Fe2 K N4 Si4 Yb'
_chemical_formula_weight         1189.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.541(2)
_cell_length_b                   19.611(3)
_cell_length_c                   20.563(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5460.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.7278
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.562
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         16119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                14904
_reflns_number_total             16119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01402f2.cif
_cod_data_source_block           '[K(toluene)][(NNTBS)2Yb]'
_cod_depositor_comments
'Adding full bibliography for 7055043--7055050.cif.'
_cod_original_cell_volume        5460.6(15)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7055049