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_7105812
_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         'C40 H61 N6 Sc Se, 0.75 (C7 H8)'
_chemical_formula_sum            'C45.25 H67 N6 Sc Se'
_chemical_formula_weight         818.97
_chemical_name_common
;
\ (N-(2,6-diisopropylphenyl)-N-((1Z,3E)-3-(N-(2-(N,N-
dimethylamino)ethyl)imino)-1-methylbut-1-\ enyl)amido-
kappaN$1!,N$2!,N$3!)(N-(2,6-\ diisopropylphenyl) amido)(4-(N,N-
dimethylamino)pyridine-2-selenolate-kappaN$1!, Se)scandium(iii), adduct
with toluene 1
;
_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-{<i>N</i>,<i>N</i>-dimethylamino}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)
amido][4-(<i>N</i>,<i>N</i>-dimethylamino)pyridine-2-selenolate-\k<i>N</i>^1^,
<i>Se</i>]scandium(III), adduct with toluene 1 : 0.75
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-09-23 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.202(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9407(16)
_cell_length_b                   10.3275(10)
_cell_length_c                   27.971(3)
_cell_measurement_reflns_used    1859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.34
_cell_measurement_theta_min      2.33
_cell_volume                     4764.3(8)
_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), <i>PLATON</i> (Spek, 2003)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23727
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.7315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0912P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                4390
_reflns_number_total             8464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03212C.TXT
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7105812