Synthesis, Characterization, and Reactivity of [Li(N6,N9-Me2Ade-H)]: A Structurally Characterized Lithiated Adenine
Thomas Krüger; Tobias Rüffer; Heinrich Lang; Christoph Wagner; Dirk Steinborn; Inorganic Chemistry 47 (2008) 1190–1195; doi:10.1021/ic701569j

data_4304123
_publ_section_title
;
Synthesis, Characterization, and Reactivity of [Li(N6,N9-Me2Ade-H)]: A
Structurally Characterized Lithiated Adenine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1190
_journal_page_last               1195
_journal_paper_doi               10.1021/ic701569j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C10 H17 N5 Sn'
_chemical_formula_weight         325.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 100.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8788(18)
_cell_length_b                   11.8177(19)
_cell_length_c                   17.033(4)
_cell_measurement_reflns_used    6140
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.11
_cell_volume                     1359.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  Stoe-IPDS
_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  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10422
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.8528
_exptl_absorpt_correction_T_min  0.2278
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0005(6)
_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   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                1913
_reflns_number_total             2566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701569j-file004.cif
_cod_data_source_block           z:\ipds24\ipds2579
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4304123