Reactions of 1,3,5-triazine with organolithium compounds containing trimethylsilyl substituents; X-ray structures of 1,3,5-triaza- and 1,3,5,7-tetraaza-heptatrienyllithium compounds †
Boesveld, W. Marco; Hitchcock, Peter B.; Lappert, Michael F.; Journal of the Chemical Society, Dalton Transactions  (1999) 4041–; doi:10.1039/a907375b

data_7702427
_publ_section_title
;
 Reactions of 1,3,5-triazine with organolithium compounds containing
 trimethylsilyl substituents; X-ray structures of 1,3,5-triaza- and
 1,3,5,7-tetraaza-heptatrienyllithium compounds&#x200A;&#x2020;
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4041
_journal_paper_doi               10.1039/a907375b
_journal_year                    1999
_chemical_formula_sum            'C30 H68 Li2 N6 O Si6'
_chemical_formula_weight         711.32
_chemical_name_common            '[Li2(thf){Me3SiNCHNCHNCH(SiMe3)2}2]'
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.022(3)
_cell_length_b                   8.134(4)
_cell_length_c                   22.607(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     2296.8(14)
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4220
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_obs          0.0621
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.7646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1615
_refine_ls_wR_factor_obs         0.1361
_reflns_number_observed          2570
_reflns_number_total             4041
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            907375b.txt
_cod_data_source_block           lappert-paper-structure-5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.7646P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.7646P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7702427