Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K
Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew; Acta Crystallographica Section B 54 (1998) 687–694; doi:10.1107/S0108768198000081

data_2003072
_publ_section_title
;
 Structure of the Tannin Geraniin Based on Conventional X-ray Data at
 295 K and on Synchrotron Data at 293 and 120 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              687
_journal_page_last               694
_journal_paper_doi               10.1107/S0108768198000081
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C41 H28 O27 ,7H2 O'
_chemical_formula_sum            'C41 H42 O34'
_chemical_formula_weight         1078.76
_chemical_name_common            geraniin
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.000(4)
_cell_length_b                   29.100(4)
_cell_length_c                   11.600(4)
_cell_measurement_reflns_used    'See text, section 2'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      'See text, section 2'
_cell_measurement_theta_min      'See text, section 2'
_cell_volume                     4388(2)
_computing_cell_refinement       'Imaging Plate'
_computing_data_collection       'Imaging Plate'
_computing_data_reduction        'Imaging Plate'
_computing_molecular_graphics
;
SCHAKAL88 (Keller, 1988), ORTEP (Johnson, 1976
;
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Imaging Plate'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'imaging plate'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.860
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23617
_diffrn_reflns_theta_max         30.33
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.400
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(14)
_refine_ls_extinction_coef       0.0017(8)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.074
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.367
_refine_ls_shift/esd_mean        0.078
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+0.6630P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1599
_refine_ls_wR_factor_obs         0.1535
_reflns_number_observed          3598
_reflns_number_total             4027
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            oh0063.cif
_cod_data_source_block           gerah
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+0.6630P], where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1263P)^2^+0.6630P], where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4388.(2)
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2003072