X-ray Crystallographic Structure of an Artificial β-Sheet Dimer
Omid Khakshoor; Aaron J. Lin; Tyler P. Korman; Michael R. Sawaya; Shiou-Chuan Tsai; David Eisenberg; James S. Nowick; Journal of the American Chemical Society 132 (2010) 11622–11628; doi:10.1021/ja103438w

data_4102923
_publ_contact_author_address
;University of California, Los Angeles
611 Charles E. Young Drive E.
Paul Boyer Hall, Room 205
Los Angeles, CA  90095-1570
;
_publ_contact_author_email       sawaya@mbi.ucla.edu
_publ_contact_author_fax         310-206-3914
_publ_contact_author_name        'Michael R. Sawaya'
_publ_contact_author_phone       310-825-1402
_publ_section_title
;
 X-ray Crystallographic Structure of an Artificial \b-Sheet Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11622
_journal_page_last               11628
_journal_paper_doi               10.1021/ja103438w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C83 H115 Br N19 O23'
_chemical_formula_weight         1825.
_chemical_name_systematic        ?
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   64.04(6)
_cell_length_b                   64.19(6)
_cell_length_c                   64.25(6)
_cell_measurement_temperature    293(2)
_cell_volume                     264114(4)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Mattel MDS microdiffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.97853
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55956
_diffrn_reflns_theta_full        21.28
_diffrn_reflns_theta_max         21.28
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.053
_exptl_crystal_density_diffrn    0.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             56925
_refine_diff_density_max         3.515
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.090
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     16425
_refine_ls_number_reflns         56095
_refine_ls_number_restraints     16056
_refine_ls_R_factor_all          0.1504
_refine_ls_structure_factor_coef F
_reflns_number_gt                47773
_reflns_number_total             53162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja103438w_si_001.cif
_cod_data_source_block           cycle0
_cod_depositor_comments
;
  Changing the _chemical_formula_sum data item value from
 'C83 H115 B N19 O23 R' to 'C83 H115 Br N19 O23'.

 Antanas Vaitkus,
 2017-01-04
;
_cod_original_cell_volume        264139(456)
_cod_original_formula_sum        'C83 H115 BR1 N19 O23'
_cod_database_code               4102923
_refine_ls_r_factor_ref          0.1500
_refine_ls_r_factor_free         0.1569