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_4311055
_publ_section_title
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 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
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_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 Cl2 O6 Si6 Ta2'
_chemical_formula_weight         1472.89
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.968(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9922(8)
_cell_length_b                   25.2621(14)
_cell_length_c                   21.2191(11)
_cell_measurement_temperature    173(2)
_cell_volume                     7337.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21053
_diffrn_reflns_theta_full        31.78
_diffrn_reflns_theta_max         31.78
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            purple/green
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         11103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.843
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                8097
_reflns_number_total             11103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035407usi20031208_122022.cif
_cod_data_source_block           '[{(i-Pr)3SiO}3Ta]2(mu-Cl)2_(2)'
_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 
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_cod_database_code               4311055