Hoogsteen–Watson–Crick 9-Methyladenine:1-Methylthymine Complex: Charge Density Study in the Context of Crystal Engineering and Nucleic Acid Base Pairing
Jarzembska, Katarzyna N.; Goral, Anna M.; Gajda, Roman; Dominiak, Paulina M.; Crystal Growth & Design 13 (2013) 239–; doi:10.1021/cg301393e

data_4507244
_publ_section_title
;
 Hoogsteen--Watson--Crick 9-Methyladenine:1-Methylthymine Complex: Charge
 Density Study in the Context of Crystal Engineering and Nucleic Acid Base
 Pairing
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              239
_journal_paper_doi               10.1021/cg301393e
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C6 H7 N5, C6 H8 N2 O2'
_chemical_formula_sum            'C12 H15 N7 O2'
_chemical_formula_weight         289.30
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.7855(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2688(3)
_cell_length_b                   6.3458(2)
_cell_length_c                   12.8427(4)
_cell_measurement_temperature    90(1)
_cell_volume                     645.17(4)
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'Bruker AXS Kappa APEX II Ultra diffractometer'
_diffrn_measurement_device_type  'APEX II CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44916
_diffrn_reflns_theta_full        52.68
_diffrn_reflns_theta_max         53.029
_diffrn_reflns_theta_min         2.627
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.059
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Absorption correction done by SORTAV
 Blessing, R. H.: (1995) Acta Cryst. A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         +0.15
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6351
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0207
_refine_ls_wR_factor_ref         0.0207
_reflns_number_gt                6351
_reflns_number_total             7890
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cg301393e_si_003.cif
_cod_data_source_block           9mA1mT
_cod_original_sg_symbol_Hall     '-P 2ybc'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4507244