A new urea gelator: incorporation of intra- and intermolecular hydrogen bonding for stable 1D self-assembly
Yabuuchi, Kazuhiro; Marfo-Owusu, Emmanuel; Kato, Takashi; Organic & Biomolecular Chemistry 1 (2003) 3464–; doi:10.1039/b307149a

data_7151537
_publ_section_title
;
 A new urea gelator: incorporation of intra- and intermolecular
 hydrogen bonding for stable 1D self-assembly
;
_journal_issue                   19
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              3464
_journal_paper_doi               10.1039/b307149a
_journal_volume                  1
_journal_year                    2003
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C23 H41 N5 O2 '
_chemical_formula_sum            'C23 H41 N5 O2'
_chemical_formula_weight         419.614
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.200(3)
_cell_length_b                   26.956(6)
_cell_length_c                   9.2050(11)
_cell_measurement_temperature    298
_cell_volume                     5260.4(15)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'DIP Image plate'
_computing_data_reduction        'maXus (Mackay et al., 1999)'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_publication_material  'maXus(Mackay et al., 1999)'
_computing_structure_refinement  'maXus(Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'DIP Image plate'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1839
_exptl_crystal_size_max          .92
_exptl_crystal_size_mid          .49
_exptl_crystal_size_min          .28
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.36
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.778
_refine_ls_goodness_of_fit_gt    1.216
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    41
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.179
_refine_ls_R_factor_gt           0.094
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
' w = exp (  0.01 sin(\q)/\l^2^ )/ s^2^(Fo^2^) + 0.10000 * Fo^2^'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.237
_refine_ls_wR_factor_gt          0.233
_refine_ls_wR_factor_ref         0.162
_reflns_d_resolution_high        0.63
_reflns_d_resolution_low         2.04
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1646
_reflns_number_total             4736
_reflns_threshold_expression     'I> 1.00 sigma(I)'
_cod_data_source_file            b307149a.txt
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
30 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5260.(2)
_cod_original_sg_symbol_H-M      'P c c n       '
_cod_original_formula_sum        'C23 H41 N5 O2 '
_cod_database_code               7151537