Synthesis and structural characterization of scandium SALEN complexes.
Meermann, Christian; Sirsch, Peter; Törnroos, Karl W; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003)  (2006) 1041–1050; doi:10.1039/b513370j

data_7006733
_publ_section_title
;
 Synthesis and structural characterization of scandium SALEN complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1041
_journal_page_last               1050
_journal_paper_doi               10.1039/b513370j
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H66 N3 O2 Sc Si2'
_chemical_formula_sum            'C40 H66 N3 O2 Sc Si2'
_chemical_formula_weight         722.10
_chemical_name_common            (R,R)-(Salcyc)Sc[N(SiHMe2)2]
_chemical_name_systematic
;
[N,N'-bis(3,5-di-tert.-butylsalicylidene)-trans-1,2-cyclohexylendiamino]
[bis(dimethylsilyl)amido] scandium(III) (Salcyc)Sc[N(SiHMe2)2]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 103.7265(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5528(1)
_cell_length_b                   12.6006(1)
_cell_length_c                   26.9905(2)
_cell_measurement_reflns_used    10242
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.04
_cell_volume                     4808.00(6)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (C. Giacovazzo, 1992)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'KappaCCD (Nonius)'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            70269
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sortav (R.H. Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.640
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.280
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         18030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+1.7868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                14745
_reflns_number_total             18030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b513370j.txt
_cod_data_source_block           meed_g002_173
_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'
_cod_database_code               7006733