Quadruply hydrogen-bonded heteroduplexes based on imide and urea units arrayed with ADDA/DAAD sequences.
Li, Xianghui; Jia, Yiming; Ren, Yi; Wang, Youjia; Hu, Jinchuan; Ma, Teng; Feng, Wen; Yuan, Lihua; Organic & biomolecular chemistry 11 (2013) 6975–6983; doi:10.1039/c3ob40998h

data_7153085
_publ_section_title
;
 Quadruply hydrogen-bonded heteroduplexes based on imide and urea units
 arrayed with ADDA/DAAD sequences.
;
_journal_issue                   40
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6975
_journal_page_last               6983
_journal_paper_doi               10.1039/c3ob40998h
_journal_volume                  11
_journal_year                    2013
_chemical_formula_moiety         'C21 H26 N4 O5'
_chemical_formula_sum            'C21 H26 N4 O5'
_chemical_formula_weight         414.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.637(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.4737(3)
_cell_length_b                   16.6247(5)
_cell_length_c                   28.3411(9)
_cell_measurement_reflns_used    2711
_cell_measurement_temperature    135.00(10)
_cell_measurement_theta_max      29.2194
_cell_measurement_theta_min      2.8749
_cell_volume                     3984.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      135.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega  -93.00  -33.00   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0486  178.0000 -150.0000 200

  2 omega  -73.00  -19.00   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0486  123.0000  126.0000 180

  3 omega  -24.00   75.00   0.3000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0174   19.0000  120.0000 330
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0105187000
_diffrn_orient_matrix_UB_12      -0.0422165000
_diffrn_orient_matrix_UB_13      0.0019451000
_diffrn_orient_matrix_UB_21      -0.0034872000
_diffrn_orient_matrix_UB_22      0.0027784000
_diffrn_orient_matrix_UB_23      0.0248854000
_diffrn_orient_matrix_UB_31      -0.0831591000
_diffrn_orient_matrix_UB_32      -0.0054570000
_diffrn_orient_matrix_UB_33      -0.0023884000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7866
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0456P)^2^+1.7038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                3274
_reflns_number_total             4031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ob40998h.txt
_cod_data_source_block           120510_s1_lxh
_cod_original_cell_volume        3984.5(2)
_cod_database_code               7153085
_chemical_oxdiff_formula         C12H12N4O6
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32