The Course of (R2R'SiO)3TaCl2 (R =tBu, R' = H, Me, Ph,tBu (silox); R =iPr, R' =tBu,iPr) Reduction Is Dependent on Siloxide Size
Andrew R. Chadeayne; Peter T. Wolczanski; Emil B. Lobkovsky; Inorganic Chemistry 43 (2004) 3421–3432; doi:10.1021/ic035407u

data_4311054
_publ_section_title
;
 The Course of (R2R'SiO)3TaCl2 (R =tBu, R' = H, Me, Ph,tBu (silox); R
 =iPr, R' =tBu,iPr) Reduction Is Dependent on Siloxide Size
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3421
_journal_page_last               3432
_journal_paper_doi               10.1021/ic035407u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C54 H126 O6 Si6 Ta2'
_chemical_formula_weight         1401.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.096(3)
_cell_angle_beta                 74.402(3)
_cell_angle_gamma                64.714(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9177(16)
_cell_length_b                   13.4760(17)
_cell_length_c                   23.148(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3508.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.566
_diffrn_measured_fraction_theta_max 0.566
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. 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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20108
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         20.82
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  0.6407
_exptl_absorpt_correction_T_min  0.3556
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.385
_refine_diff_density_min         -3.195
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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         0.1689
_reflns_number_gt                7526
_reflns_number_total             9853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035407usi20031208_122003.cif
_cod_data_source_block           '[{(t-Bu)2MeSiO}3Ta](mu-H)2(4-Me)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3508.2(8)
_cod_database_code               4311054