The effects of light lanthanoid elements (La, Ce, Nd) on (Ar)CF-Ln coordination and C-F activation in N,N-dialkyl-N'-2,3,5,6-tetrafluorophenylethane-1,2-diaminate complexes.
Deacon, Glen B.; Forsyth, Craig M.; Junk, Peter C.; Kelly, Rory P.; Urbatsch, Aron; Wang, Jun; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8624–8634; doi:10.1039/c2dt30604b

data_7019557
_publ_section_title
;
 The effects of light lanthanoid elements (La, Ce, Nd) on (Ar)CF-Ln
 coordination and C-F activation in
 N,N-dialkyl-N'-2,3,5,6-tetrafluorophenylethane-1,2-diaminate complexes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8624
_journal_page_last               8634
_journal_paper_doi               10.1039/c2dt30604b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H45 Ce F12 N6, 1/2(C7 H8)'
_chemical_formula_sum            'C39.5 H49 Ce F12 N6'
_chemical_formula_weight         975.97
_chemical_melting_point          465(2)
_chemical_name_systematic
;
tris(N,N-diethyl-N'-(2,3,5,6-tetrafluorophenyl)ethylenediamine-F,N,N'/F,N)
-cerium(iii) toluene solvate
;
_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                81.03(3)
_cell_angle_beta                 78.85(3)
_cell_angle_gamma                85.71(3)
_cell_formula_units_Z            2
_cell_length_a                   10.233(2)
_cell_length_b                   11.421(2)
_cell_length_c                   18.757(4)
_cell_measurement_reflns_used    31041
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      30.530
_cell_measurement_theta_min      1.118
_cell_volume                     2122.2(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.2295
_diffrn_reflns_av_sigmaI/netI    0.2869
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.8182
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.2151
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                3387
_reflns_number_total             7417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30604b.txt
_cod_data_source_block           '[Ce(p-HC6F4NC2H4NEt2)3].PhMe.CIF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '190-194 \%C' was changed to '465(2)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was
estimated.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2122.2(7)
_cod_original_formula_sum        'C39.50 H49 Ce F12 N6'
_cod_database_code               7019557