Hydrogen bond-induced rigid oligoanthranilamide ribbons that are planar and straight.
Wu, Zong-Quan; Jiang, Xi-Kui; Zhu, Shi-Zheng; Li, Zhan-Ting; Organic letters 6 (2004) 229–232; doi:10.1021/ol036108b

data_1506881
_publ_section_title
;
 Hydrogen bond-induced rigid oligoanthranilamide ribbons that are planar
 and straight.
;
_journal_issue                   2
_journal_name_full               'Organic letters'
_journal_page_first              229
_journal_page_last               232
_journal_paper_doi               10.1021/ol036108b
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C28 H28 N2 O8'
_chemical_formula_weight         520.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                108.707(3)
_cell_angle_beta                 104.395(3)
_cell_angle_gamma                90.589(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3659(12)
_cell_length_b                   13.482(2)
_cell_length_c                   13.783(2)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.520
_cell_measurement_theta_min      5.261
_cell_volume                     1249.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7722
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63615
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.389
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                2582
_reflns_number_total             5575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036108bsi20031028_092754.cif
_cod_data_source_block           cd23195
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1249.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506881