Depogen, a Haemorheological Agent
Böcskei, Z.; Simon, K.; Friesz, A.; Hermecz, I.; Acta Crystallographica Section C 51 (1995) 1587–1590; doi:10.1107/S0108270195000709

data_2003796
_publ_section_title
;
 Depogen, a Haemorheological Agent
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1587
_journal_page_last               1590
_journal_paper_doi               10.1107/S0108270195000709
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C24 H32 N O4 + , C9 H9 N4 O4 - , H2 O'
_chemical_formula_sum            'C33 H43 N5 O9'
_chemical_formula_weight         653.72
_chemical_name_common            Depogen
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           'teXsan: FINISH (MSC)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.612(6)
_cell_length_b                   60.310(8)
_cell_length_c                   9.131(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      57.85
_cell_measurement_theta_min      20.93
_cell_volume                     13554(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1988)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       '\w/2\q scans'
_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  0.9346
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       75
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4311
_diffrn_reflns_theta_max         75.36
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        -0.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.297
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.16(68)
_refine_ls_extinction_coef       0.00006(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.328
_refine_ls_restrained_S_obs      1.655
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_obs          0.0581
_refine_ls_shift/esd_max         -0.240
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.1162P)^2^ + 6.9099P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.2132
_refine_ls_wR_factor_obs         0.1556
_reflns_number_observed          1925
_reflns_number_total             3738
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1104.cif
_cod_data_source_block           depo
_cod_original_cell_volume        13554.(11)
_cod_original_sg_symbol_H-M      'F d d 2 (No. 43)'
_cod_database_code               2003796
_cod_database_fobs_code          2003796