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_7055048
_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_moiety         'C30 H54 Fe I N2 O2 Si2 Yb'
_chemical_formula_sum            'C30 H54 Fe I N2 O2 Si2 Yb'
_chemical_formula_weight         886.72
_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
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                76.069(2)
_cell_angle_beta                 78.510(2)
_cell_angle_gamma                56.888(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5979(17)
_cell_length_b                   11.6945(17)
_cell_length_c                   16.109(2)
_cell_measurement_reflns_used    4909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.71
_cell_volume                     1770.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15981
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    4.002
_exptl_absorpt_correction_T_max  0.6242
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.245
_refine_diff_density_min         -4.731
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         15982
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0361P)^2^+2.9888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                13789
_reflns_number_total             15982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01402f2.cif
_cod_data_source_block           (NNTBS)YbI(THF)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055043--7055050.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055048