Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids
Dubey, Ritesh; Desiraju, Gautam R.; IUCrJ 2 (2015) 402–408; doi:10.1107/S2052252515009884

data_1542796
_publ_section_title
;
 Combinatorial selection of molecular conformations and supramolecular
 synthons in quercetin cocrystal landscapes: a route to ternary solids
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first              402
_journal_page_last               408
_journal_paper_doi               10.1107/S2052252515009884
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C27 H20 N2 O7'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_exptl_crystal_colour            Yellow-Red
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_exptl_crystal_description       Plate
_exptl_crystal_F_000             2016
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
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_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+1.7713P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3202
_reflns_number_total             5006
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {8ef442f8-28b7-40d5-a54e-858a26e8f417}
_cod_data_source_file            lc5063.cif
_cod_data_source_block           QDP_V
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas 
;
_cod_original_cell_volume        4376.0(17)
_cod_database_code               1542796
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.987
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_shelx_res_checksum              41782
_shelx_hkl_checksum              70907