Synthesis and thermal reactivity of organoscandium and yttrium complexes of sterically less bulky salicylaldiminato ligandsElectronic supplementary information (ESI) available: Further experimental details. See http://www.rsc.org/suppdata/dt/b3/b303097k/
Emslie, David J. H.; Piers, Warren E.; Parvez, Masood; Dalton Transactions  (2003) 2615–; doi:10.1039/b303097k

data_7012969
_publ_section_title
;
 Synthesis and thermal reactivity of organoscandium and yttrium
 complexes of sterically less bulky salicylaldiminato ligandsElectronic
 supplementary information (ESI) available: Further experimental
 details. See http://www.rsc.org/suppdata/dt/b3/b303097k/
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2615
_journal_paper_doi               10.1039/b303097k
_journal_year                    2003
_chemical_formula_sum            'C42 H55 N2 O3 Sc Si'
_chemical_formula_weight         708.93
_chemical_name_common            '[(L1)Sc(THF){(tBuC6H3O)CHCH2SiMe3-NPh}]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5003(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   16.67660(10)
_cell_length_b                   20.5525(2)
_cell_length_c                   35.7789(4)
_cell_measurement_temperature    170(2)
_cell_volume                     12240.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            38126
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   'multi-scan method'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         21153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0461P)^2^+7.5206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                15121
_reflns_number_total             21153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303097k.txt
_cod_data_source_block           n7a
_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      P21/a
_cod_database_code               7012969