How to easily replace the independent atom model – the example of bergenin, a potential anti-HIV agent of traditional Asian medicine
Dittrich, Birger; Weber, Manuela; Kalinowski, Roman; Grabowsky, Simon; Hübschle, Christian B.; Luger, Peter; Acta Crystallographica Section B 65 (2009) 749–756; doi:10.1107/S0108768109046060

data_2104638
_publ_contact_author
;
  Prof. Dr. Peter Luger
  Freie Universitaet Berlin
  Institut fuer Chemie und Biochemie
  Kristallographie
  Fabeckstr. 36a
  14195 Berlin
  Germany
;
_publ_section_title
;
 How to easily replace the independent atom model -- the example of
 bergenin, a potential anti-HIV agent of traditional Asian medicine
;
_journal_coeditor_code           SN5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              749
_journal_page_last               756
_journal_paper_doi               10.1107/S0108768109046060
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C14 H16 O9, H2 O'
_chemical_formula_sum            'C14 H18 O10'
_chemical_formula_weight         346.28
_chemical_name_common            bergenin
_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
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.4880(10)
_cell_length_b                   13.9340(10)
_cell_length_c                   14.2750(10)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      15
_cell_volume                     1489.4(2)
_computing_cell_refinement       'STOE software'
_computing_data_collection       'STOE software'
_computing_data_reduction        'Stoe-routine REDUC'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.
_diffrn_measurement_device_type
;
Stoe four circle diffractometer, microVAX controlled
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  no
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5547
_diffrn_reflns_theta_full        65.
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         4.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.093
_refine_diff_density_min         -0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.867
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.015
_refine_ls_R_factor_gt           0.013
_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 w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.026
_reflns_number_gt                2467
_reflns_number_total             2531
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2AC 2AB'
_cod_original_sg_symbol_H-M      'P 212121'
_cod_database_code               2104638
_cod_database_fobs_code          2104638