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_4075943
_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         'C38 H42 O8 Si2, C6 H6'
_chemical_formula_sum            'C44 H48 O8 Si2'
_chemical_formula_weight         761.00
_chemical_melting_point          127.5(5)
_chemical_name_systematic
; 
1,2-dimethyl-1,1,2,2-tetrakis[(2,6-dimethylbenzoyl)oxy]disilane
;
_space_group_IT_number           14
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 104.961(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.236(5)
_cell_length_b                   10.745(5)
_cell_length_c                   14.515(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1994.4(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.524
_diffrn_measured_fraction_theta_max 0.524
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.1254
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8217
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                1700
_reflns_number_total             2392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050321psi20050422_031706.cif
_cod_data_source_block           xyl1_f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '127-128' was changed to '127.5(5)' -
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4075943