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_7019555
_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 F12 La N6,1/2(C7 H8),1/2(C7 H8)'
_chemical_formula_sum            'C43 H53 F12 La N6'
_chemical_formula_weight         1020.82
_chemical_name_systematic
;
tris(N,N-diethyl-N'-(2,3,5,6-tetrafluorophenyl)ethylenediamine-F,N,N'/F,N)
-lanthanum(iii) toluene solvate
;
_chemical_temperature_decomposition 411.15
_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                102.76(3)
_cell_angle_beta                 99.50(3)
_cell_angle_gamma                92.84(3)
_cell_formula_units_Z            2
_cell_length_a                   10.168(2)
_cell_length_b                   11.251(2)
_cell_length_c                   20.709(4)
_cell_measurement_reflns_used    41028
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      30.22
_cell_measurement_theta_min      2.11
_cell_volume                     2269.8(8)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28470
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.679
_refine_diff_density_min         -3.042
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7794
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0416P)^2^+21.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1585
_reflns_number_gt                7091
_reflns_number_total             7794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30604b.txt
_cod_data_source_block           '[La(p-HC6F4NC2H4NEt2)3].PhMe.CIF'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '138\%C (dec.)'. The value '138\%C (dec.)' was changed to '411.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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        2269.9(8)
_cod_database_code               7019555