Complex self-assembly of pyrimido[4,5-d]pyrimidine nucleoside supramolecular structures.
Zhao, Hang; Guo, Xiurong; He, Shiliang; Zeng, Xin; Zhou, Xinglong; Zhang, Chaoliang; Hu, Jing; Wu, Xiaohua; Xing, Zhihua; Chu, Liangyin; He, Yang; Chen, Qianming; Nature communications 5 (2014) 3108–; doi:10.1038/ncomms4108

data_1513799
_publ_section_title
;
 Complex self-assembly of pyrimido[4,5-d]pyrimidine nucleoside
 supramolecular structures.
;
_journal_name_full               'Nature communications'
_journal_page_first              3108
_journal_paper_doi               10.1038/ncomms4108
_journal_volume                  5
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'C11 H13 N5 O5'
_chemical_formula_weight         295.26
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.332(6)
_cell_angle_beta                 93.529(4)
_cell_angle_gamma                91.847(3)
_cell_formula_units_Z            2
_cell_length_a                   4.9116(6)
_cell_length_b                   8.8528(14)
_cell_length_c                   13.9600(17)
_cell_measurement_temperature    296(2)
_cell_volume                     583.54(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4436
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.135
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             289
_refine_diff_density_max         0.6
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                2513
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ncomms4108-s3.cif
_cod_data_source_block           2013189_0ma
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1513799