Bis(pentamethylcyclopentadienyl)[(trimethylsilyl)methyl]scandium(III)
Minasian, Stefan G.; Rinehart, Jeffrey D.; Patrick Bazinet; Seitz, Michael; Acta Crystallographica Section E 62 (2006) m1823–m1824; doi:10.1107/S1600536806026602

data_2209854
_publ_section_title
;
 Bis(pentamethylcyclopentadienyl)[(trimethylsilyl)methyl]scandium(III)
;
_journal_coeditor_code           HG2040
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1823
_journal_page_last               m1824
_journal_paper_doi               10.1107/S1600536806026602
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Sc (C10 H15)2 (C4 H11 Si)]'
_chemical_formula_moiety         'C24 H41 Sc Si'
_chemical_formula_sum            'C24 H41 Sc Si'
_chemical_formula_weight         402.62
_chemical_name_systematic
;
Bis(pentamethylcyclopentadienyl)[(trimethylsilyl)methyl]scandium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.4930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7186(15)
_cell_length_b                   11.1667(11)
_cell_length_c                   15.2229(15)
_cell_measurement_reflns_used    4818
_cell_measurement_temperature    104(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      3.33
_cell_volume                     2399.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      104(2)
_diffrn_detector_area_resol_mean 83.23
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10986
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                3619
_reflns_number_total             4353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209854
_cod_database_fobs_code          2209854