Two Concomitant Polymorphs of a Supramolecular Model of the Asp···His···Ser Catalytic Triad
MacDonald, John C.; Yigit, Mehmet V.; Mychajlonka, Kyle; Crystal Growth & Design 5 (2005) 2248–; doi:10.1021/cg050092+

data_4511562
_publ_section_title
;
 Two Concomitant Polymorphs of a Supramolecular Model of the
 Asp&#x00B7;&#x00B7;&#x00B7;His&#x00B7;&#x00B7;&#x00B7;Ser Catalytic Triad
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2248
_journal_paper_doi               10.1021/cg050092+
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C23 H25 N11 O16'
_chemical_formula_weight         711.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.908(7)
_cell_length_b                   7.7650(10)
_cell_length_c                   25.389(6)
_cell_measurement_temperature    295(2)
_cell_volume                     6071(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5959
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.134
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0056(3)
_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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0602P)^2^+3.7825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                3816
_reflns_number_total             5345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050092%2Bsi20050313_060015.cif
_cod_data_source_block           triad2
_cod_database_code               4511562