The scandium terminal imido complexes induced C-H bond selenation and the formation of Sc-Se bond
Erli Lu; Jiaxiang Chu; Yaofeng Chen; Maxim Borzov; Guangyu Li; Chem.Commun. 47 (2011) 743–; doi:10.1039/c0cc03212c

data_7105814
_publ_section_title
;
 The scandium terminal imido complexes induced C-H bond selenation and the
 formation of Sc-Se bond
;
_journal_name_full               Chem.Commun.
_journal_page_first              743
_journal_paper_doi               10.1039/c0cc03212c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C36 H58 N5 Sc'
_chemical_formula_sum            'C36 H58 N5 Sc'
_chemical_formula_weight         605.83
_chemical_name_common
;
\ (N-(2,6-diisopropylphenyl)-N-((1Z,3E)-3-(N-(2,6-
diisopropylphenyl)-N-((1Z,3E)-3-(N-(2-(N-(2-(N,N-dimethylamino)ethyl)-N-
methylamino)ethyl)imino)-1-methylbut-1-enyl)amido-
kappaN$1!,N$2!,N$3!)(N-(2,6-diisopropylphenyl)imido)\ scandium(iii)
;
_chemical_name_systematic
;{<i>N</i>-(2,6-diisopropylphenyl)-<i>N</i>-{(1<i>Z</i>,3<i>E</i>)-3-
{<i>N</i>-(2,6-diisopropylphenyl)-<i>N</i>-{(1<i>Z</i>,3<i>E</i>)-
3-[<i>N</i>-(2-{<i>N</i>-[2-(<i>N</i>,<i>N</i>-dimethylamino)ethyl]-
<i>N</i>-methylamino}ethyl)imino]-1-methylbut-1-enyl}amido-
\k<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^3^}[<i>N</i>-(2,6-diisopropylphenyl)imido]scandium(III)
;
_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                74.071(2)
_cell_angle_beta                 69.856(2)
_cell_angle_gamma                67.166(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9539(10)
_cell_length_b                   13.6426(12)
_cell_length_c                   14.4239(13)
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.20
_cell_volume                     1840.2(3)
_computing_cell_refinement       '<i>SAINT</i> v6.02 (Bruker, 2007)'
_computing_data_collection       '<i>SMART</i> v5.622 (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> v6.02 (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>SHELXTL97</i> (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD-LDI-APEX1
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9489
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_correction_T_min  0.9344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0783P)^2^+0.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                5107
_reflns_number_total             6492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03212C.TXT
_cod_data_source_block           q
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7105814