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_4511561
_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           2
_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                109.47(3)
_cell_angle_beta                 98.36(6)
_cell_angle_gamma                99.17(5)
_cell_formula_units_Z            2
_cell_length_a                   7.604(8)
_cell_length_b                   13.403(4)
_cell_length_c                   16.366(8)
_cell_measurement_temperature    297(2)
_cell_volume                     1516.8(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5305
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.134
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0778
_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^)+(0.1349P)^2^+0.7539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2537
_reflns_number_gt                3466
_reflns_number_total             5305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050092%2Bsi20050313_055952.cif
_cod_data_source_block           triad2
_cod_original_cell_volume        1516.6(18)
_cod_database_code               4511561