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_2003074
_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
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.055(2)
_cell_length_b                   29.139(4)
_cell_length_c                   11.5760(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
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_computing_cell_refinement
;
AFC (Rigaku, 1990)
;
_computing_data_collection
;
AFC (Rigaku, 1990)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Co., 1985)
;
_computing_molecular_graphics
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ORTEPII (Johnson, 1976)
;
_computing_publication_material
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DAPH (Ashida, 1973)
;
_computing_structure_refinement
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HBLS-V (Ashida, 1973)
;
_diffrn_measurement_device       'Rigaku AFC-5'
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w=1/[\s^2^(F~o~)-0.0224F~o~+0.0027F^2^~o~]' 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^(F~o~)-0.0224F~o~+0.0027F^2^~o~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4403.7(9)
_cod_database_code               2003074