Scandium chloride, alkyl and phenyl complexes of diamido-donor ligands
Benjamin D. Ward; Stuart R. Dubberley; Aline Maisse-François; Lutz H. Gade; Philip Mountford; J. Chem. Soc., Dalton Trans.  (2002) 4649–4657; doi:10.1039/b209382k

data_7012268
_publ_section_title
;
 Scandium chloride, alkyl and phenyl complexes of diamido-donor ligands
;
_journal_issue                   24
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4649
_journal_page_last               4657
_journal_paper_doi               10.1039/b209382k
_journal_year                    2002
_chemical_formula_moiety         'C37 H57 N3 O1.5 Sc1 Si1'
_chemical_formula_sum            'C37 H57 N3 O1.5 Sc Si'
_chemical_formula_weight         640.93
_chemical_name_systematic
; 
[Sc(N2_Mes_Npy)(CH2SiMe3)(THF)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.499(5)
_cell_angle_beta                 102.357(5)
_cell_angle_gamma                103.593(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2011(2)
_cell_length_b                   10.1961(3)
_cell_length_c                   20.9786(6)
_cell_measurement_reflns_used    10528
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     1855.78(11)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
10528 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance =  30. mm.
Scan angle =  1.6 deg 1 Scans of   60 sec per frame.
Data collection was divided into  1 set(s)
with the following starting angles and number of frames :

Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00  114 frames
Friedel pairs were averaged. Internal R = 0.03
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10528
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.043
_refine_ls_goodness_of_fit_ref   1.487
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                4972
_reflns_number_total             7849
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b209382k.txt
_cod_data_source_block           COMPOUND_6
_cod_original_cell_volume        1855.8(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C37 H57 N3 O1.5 Sc1 Si1'
_cod_database_code               7012268