Hydrophilic and hydrophobic pockets at surfaces of strychninium self-assemblies in pseudopolymorphous crystals of strychninium salts
Agata Białońska; Zbigniew Ciunik; CrystEngComm 8 (2006) 640–; doi:10.1039/b605203g

data_7203416
_publ_section_title
;
 Hydrophilic and hydrophobic pockets at surfaces of strychninium
 self-assemblies in pseudopolymorphous crystals of strychninium salts
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              640
_journal_paper_doi               10.1039/b605203g
_journal_volume                  8
_journal_year                    2006
_chemical_absolute_configuration adrm
_chemical_formula_moiety         '2(C21 H23 N2 O2), C12 H10 N2 O7, 4(H2 O)'
_chemical_formula_sum            'C54 H64 N6 O15'
_chemical_formula_weight         1037.11
_chemical_name_systematic
; 
 distrychninium N-4-nitrobenzoyl-D-glutamate tetrahydrate 
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7760(8)
_cell_length_b                   11.0545(11)
_cell_length_c                   56.587(6)
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.66
_cell_measurement_theta_min      4.29
_cell_volume                     4864.2(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Oxford Diffraction KM4 Xcalibur'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            33245
_diffrn_reflns_theta_full        76.66
_diffrn_reflns_theta_max         76.66
_diffrn_reflns_theta_min         4.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.00120(14)
_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   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         9638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                7035
_reflns_number_total             9638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605203g.txt
_cod_data_source_block           3
_cod_database_code               7203416