5-[Bis(trimethylsilyl)amino]-2-methoxy-3-methyl-6-(trimethylsilylamino)pyrimidin-4(3<i>H</i>)-one
Molina, Sebastian; Cobo, Justo; Nogueras, Manuel; Sanchez, Adolfo; Ferguson, George; Low, John N.; Acta Crystallographica Section C 54 (1998) IUC9800030–; doi:10.1107/S0108270198099533

data_2007475
_publ_section_title
5-[Bis(trimethylsilyl)amino]-2-methoxy-3-methyl-6-(trimethylsilylamino)pyrimidin-4(3<i>H</i>)-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800030
_journal_paper_doi               10.1107/S0108270198099533
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C15 H34 N4 O2 Si3'
_chemical_formula_sum            'C15 H34 N4 O2 Si3'
_chemical_formula_weight         386.72
_chemical_name_systematic
;
5-Bis(trimethylsilyl)amino-2-methoxy-3-methyl-6-(trimethylsilylamino)-
pyrimidin-4(3H)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.831(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2091(9)
_cell_length_b                   11.4381(9)
_cell_length_c                   20.236(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15.84
_cell_measurement_theta_min      9.76
_cell_volume                     2357.7(4)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4/PC'
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97  and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.005
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4454
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2450
_reflns_number_total             4213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0044.cif
_cod_data_source_block           qa0044
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0721P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0721P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007475