#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/72/4507245.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4507245
loop_
_publ_author_name
'Jarzembska, Katarzyna N.'
'Goral, Anna M.'
'Gajda, Roman'
'Dominiak, Paulina M.'
_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 & Design'
_journal_page_first              239
_journal_paper_doi               10.1021/cg301393e
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C6 H7 N5'
_chemical_formula_sum            'C6 H7 N5'
_chemical_formula_weight         149.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 112.110(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4877(5)
_cell_length_b                   12.2678(6)
_cell_length_c                   7.6797(5)
_cell_measurement_temperature    100(1)
_cell_volume                     653.56(8)
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0
_diffrn_measurement_device
'Agilent Technologies KM4CCD κ-axis diffractometer'
_diffrn_measurement_device_type  'Opal CCD detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14104
_diffrn_reflns_theta_full        33.22
_diffrn_reflns_theta_max         33.721
_diffrn_reflns_theta_min         3.239
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.972
_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    1.515
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         +0.17
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w=1/[σ²(Fo)]
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0275
_refine_ls_wR_factor_ref         0.0275
_reflns_number_gt                1507
_reflns_number_total             2477
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            cg301393e_si_004.cif
_cod_data_source_block           9mA
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4507245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flag_posn
N N18 0.3225(1) 0.23717(6) 0.0040(1) 0.0143(1) Uani 1 d .
N N9 0.4818(1) 0.36880(6) 0.2230(1) 0.0119(1) Uani 1 d .
N N15 0.0809(1) 0.43222(6) -0.2272(1) 0.0124(1) Uani 1 d .
N N11 0.4000(1) 0.55925(6) 0.1942(1) 0.0127(1) Uani 1 d .
N N17 0.1393(1) 0.59969(6) -0.1009(1) 0.0118(1) Uani 1 d .
C C10 0.5017(1) 0.47294(8) 0.2800(1) 0.0130(1) Uani 1 d .
C C19 0.1274(1) 0.71716(8) -0.0794(1) 0.0170(2) Uani 1 d .
C C16 0.0343(1) 0.53621(8) -0.2497(1) 0.0135(1) Uani 1 d .
C C14 0.3419(1) 0.34158(7) 0.0563(1) 0.0107(1) Uani 1 d .
C C13 0.2275(1) 0.42761(7) -0.0516(1) 0.0102(1) Uani 1 d .
C C12 0.2656(1) 0.53151(7) 0.0274(1) 0.0106(1) Uani 1 d .
H H18A 0.2046(9) 0.2136(8) -0.1067(9) 0.0188(2) Uiso 1 d U
H H18B 0.403(1) 0.1820(6) 0.099(1) 0.0188(2) Uiso 1 d U
H H10 0.6161(9) 0.4867(9) 0.4154(6) 0.0144(2) Uiso 1 d U
H H19A 0.108(1) 0.7360(8) 0.0495(6) 0.0202(3) Uiso 1 d U
H H19C 0.2558(7) 0.7562(7) -0.081(1) 0.0203(3) Uiso 1 d U
H H19B 0.0036(9) 0.7481(8) -0.1935(9) 0.0203(3) Uiso 1 d U
H H16 -0.0788(10) 0.5714(7) -0.3705(8) 0.0150(2) Uiso 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
H H 0.0000 0.0000 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
N N 0.0061 0.0033 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
O O 0.0106 0.0060 'Su & Coppens, Acta. Cryst. (1997) A53, 749'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N18 C14 N9 118.61(8)
N18 C14 C13 124.55(8)
N9 C14 C13 116.84(10)
N9 C10 N11 128.80(8)
N9 C10 H10 114.4(6)
N15 C16 N17 113.78(8)
N15 C16 H16 125.6(5)
N15 C13 C12 110.12(8)
N15 C13 C14 133.25(10)
N11 C12 N17 126.9(1)
N11 C12 C13 127.2(1)
N11 C10 H10 116.8(6)
N17 C12 C13 105.86(9)
N17 C16 H16 120.6(5)
N17 C19 H19B 109.1(5)
N17 C19 H19A 110.6(6)
N17 C19 H19C 110.2(5)
C10 N11 C12 110.87(9)
C10 N9 C14 119.64(9)
C19 N17 C12 125.4(1)
C19 N17 C16 128.3(1)
C16 N17 C12 106.25(7)
C16 N15 C13 103.98(7)
C14 N18 H18B 117.3(5)
C14 N18 H18A 119.3(6)
C14 C13 C12 116.62(8)
H18A N18 H18B 120.7(8)
H19A C19 H19B 107.6(7)
H19A C19 H19C 109.8(7)
H19C C19 H19B 109.5(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N18 C14 1.334(1)
N18 H18B 1.010(1)
N18 H18A 1.010(1)
N9 C14 1.356(1)
N9 C10 1.340(1)
N15 C16 1.317(1)
N15 C13 1.383(1)
N11 C12 1.341(1)
N11 C10 1.326(1)
N17 C12 1.365(1)
N17 C16 1.362(1)
N17 C19 1.457(1)
C10 H10 1.083(1)
C19 H19B 1.077(1)
C19 H19A 1.077(1)
C19 H19C 1.077(1)
C16 H16 1.083(1)
C14 C13 1.414(1)
C13 C12 1.394(1)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N18 C14 N9 C10 -178.81(7)
N18 C14 C13 N15 -2.40(8)
N18 C14 C13 C12 178.60(8)
N9 C14 N18 H18B 7.3(5)
N9 C14 N18 H18A 168.6(4)
N9 C14 C13 N15 176.86(7)
N9 C14 C13 C12 -2.14(8)
N9 C10 N11 C12 -1.70(8)
N15 C16 N17 C12 0.74(8)
N15 C16 N17 C19 179.24(8)
N15 C13 C12 N17 0.62(7)
N15 C13 C12 N11 -178.68(7)
N11 C12 N17 C16 178.52(7)
N11 C12 N17 C19 -0.044(83)
N11 C12 C13 C14 0.54(8)
N11 C10 N9 C14 0.14(8)
N17 C12 N11 C10 -177.87(7)
N17 C12 C13 C14 179.84(7)
N17 C16 N15 C13 -0.34(7)
C10 N11 C12 C13 1.29(8)
C10 N9 C14 C13 1.89(8)
C19 N17 C12 C13 -179.34(7)
C19 N17 C16 H16 -2.6(5)
C16 N17 C12 C13 -0.78(8)
C16 N17 C19 H19B 9.0(5)
C16 N17 C19 H19A 127.0(5)
C16 N17 C19 H19C -111.4(5)
C16 N15 C13 C12 -0.18(8)
C16 N15 C13 C14 -179.23(8)
C14 N9 C10 H10 179.4(3)
C13 N15 C16 H16 -178.4(5)
C13 C14 N18 H18B -173.5(3)
C13 C14 N18 H18A -12.2(6)
C12 N17 C16 H16 178.9(4)
C12 N17 C19 H19B -172.8(5)
C12 N17 C19 H19A -54.7(5)
C12 N17 C19 H19C 66.9(5)
C12 N11 C10 H10 179.1(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 62890
2 PubChem 69689
