Mesoscopic-scale sheet-like assembly: critical role of inter-tape hydrogen bonds in the organogel formation and gel–liquid crystal transition of an alkylsilylated deoxyguanosine–dodecane system
Takafumi Sato; Masayuki Seko; Ryoichi Takasawa; Isao Yoshikawa; Koji Araki; J. Mater. Chem. 11 () 3018–3022; doi:10.1039/b105000c

data_7204172
_publ_section_title
;
 Mesoscopic-scale sheet-like assembly: critical role of inter-tape
 hydrogen bonds in the organogel formation and gel--liquid crystal
 transition of an alkylsilylated deoxyguanosine--dodecane system
;
_journal_issue                   12
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              3018
_journal_page_last               3022
_journal_paper_doi               10.1039/b105000c
_journal_volume                  11
_chemical_formula_moiety         'C42 H49 N5 O4 Si2'
_chemical_formula_sum            'C42 H49 N5 O4 Si2'
_chemical_formula_weight         744.04
_chemical_name_systematic
; 
2'-deoxy-3',5'-O-bis(tert-butyldiphenylsilyl)-guanosine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5300(1)
_cell_length_b                   11.0750(1)
_cell_length_c                   39.4220(3)
_cell_measurement_reflns_used    40833
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.25
_cell_measurement_theta_min      2.24
_cell_volume                     4160.79(7)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    maXus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'Mac Science DIP-Lab'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            7002
_diffrn_reflns_theta_max         73.25
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0637
_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^)+(0.1145P)^2^+4.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1885
_reflns_number_gt                6926
_reflns_number_total             7002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105000c.txt
_cod_data_source_block           TBDPS-dG
_cod_database_code               7204172