Disilanes Containing Two High-Coordinate Silicon Atoms Bridged by Carboxylate Ligands: Synthesis, Structure, and Dynamic Behavior
Kano, Naokazu; Nakagawa, Norikiyo; Shinozaki, Yasuhiro; Kawashima, Takayuki; Sato, Yuki; Naruse, Yuji; Inagaki, Satoshi; Organometallics 24 (2005) 2823–; doi:10.1021/om050321p

data_4075942
_publ_section_title
;
 Disilanes Containing Two High-Coordinate Silicon Atoms Bridged by
 Carboxylate Ligands:&#x00A0; Synthesis, Structure, and Dynamic Behavior
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2823
_journal_paper_doi               10.1021/om050321p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C22 H30 O4 Si2'
_chemical_formula_sum            'C22 H30 O4 Si2'
_chemical_formula_weight         414.64
_chemical_melting_point          97.0(10)
_chemical_name_systematic
; 
1,1,2,2-tetramethyl-1,2-bis[(2,6-dimethylbenzoyl)oxy]disilane
;
_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                97.626(6)
_cell_angle_beta                 98.156(6)
_cell_angle_gamma                115.882(7)
_cell_formula_units_Z            2
_cell_length_a                   8.577(2)
_cell_length_b                   8.5990(19)
_cell_length_c                   17.598(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1128.0(5)
_computing_cell_refinement       CrystalStructure
_computing_data_collection       CrystalStructure
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.683
_diffrn_measured_fraction_theta_max 0.683
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6382
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                3071
_reflns_number_total             3519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050321psi20050422_031649.cif
_cod_data_source_block           xylo2_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '96-98' was changed to '97.0(10)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4075942