Dinuclear Silicon Complexes of Uracil, Barbituric Acid, and 5,5-Dimethylbarbituric Acid: Hydrolytic Formation of Cyclic Oligomers(1)†
Kertsnus-Banchik, Evgenia; Gostevskii, Boris; Botoshansky, Mark; Kalikhman, Inna; Kost, Daniel; Organometallics 29 (2010) 5435–; doi:10.1021/om100461b

data_4066441
_publ_section_title
;
 Dinuclear Silicon Complexes of Uracil, Barbituric Acid, and
 5,5-Dimethylbarbituric Acid: Hydrolytic Formation of Cyclic
 Oligomers(1)&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5435
_journal_paper_doi               10.1021/om100461b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C14 H22 F6 N2 O9 S2 Si2'
_chemical_formula_weight         596.64
_chemical_name_common            9
_chemical_name_systematic
; 
 1,3-Bis[((trifluoromethanesulfonato)dimethylsilyl)methyl]-5,5-dimethylpyrimidine-2,4,6-trione 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.750(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.212(3)
_cell_length_b                   12.222(2)
_cell_length_c                   15.921(3)
_cell_measurement_reflns_used    15898
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.21
_cell_volume                     2619.6(8)
_computing_cell_refinement       'DENZO SMN (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2001)'
_computing_data_reduction        'DENZO SMN (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN  (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(1)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi-scan
_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  0.0750
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15898
_diffrn_reflns_theta_full        25.11
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                2679
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100461b_si_002.cif
_cod_data_source_block           9
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4066441