Substituted triazines and pyrimidines from 1,3,5-triazine and a lithium amidinate, alkyl- or 1-azaallyl
Boesveld, W. Marco; Hitchcock, Peter B.; Lappert, Michael F.; Journal of the Chemical Society, Perkin Transactions 1  (2001) 1103–; doi:10.1039/b008681i

data_7213446
_publ_section_title
;
 Substituted triazines and pyrimidines from 1,3,5-triazine and a lithium
 amidinate, alkyl- or 1-azaallyl
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              1103
_journal_paper_doi               10.1039/b008681i
_journal_year                    2001
_chemical_formula_sum            'C10 H23 N3 Si2'
_chemical_formula_weight         241.49
_chemical_name_systematic
;
4-Bis(trimethylsilyl)methyl-1,4-dihydro-1,3,5-triazine
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location
;
ftp://ftp.iucr.org/cifdics/cif_core_2.1beta5.dic
;
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta5
_audit_creation_date             2000-01-10T14:43:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.449(9)
_cell_length_b                   13.597(3)
_cell_length_c                   16.399(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2999(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4027
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.216
_exptl_crystal_density_diffrn    1.07
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.06
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_gt    1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1144
_refine_ls_wR_factor_gt          0.1033
_reflns_number_gt                3212
_reflns_number_total             4027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008681isup1.cif
_cod_data_source_block           apr796
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0000P] 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^)+(0.0481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7213446