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_1542800
_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            'C29 H26 N4 O8'
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
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_exptl_crystal_description       Plate
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_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.804
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+2.1601P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.2647
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_reflns_number_gt                3551
_reflns_number_total             5197
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {c93840b7-a887-48c4-8770-c23123e90756}
_cod_data_source_file            lc5063.cif
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_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        1327.8(4)
_cod_database_code               1542800
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_shelx_estimated_absorpt_t_max   0.988
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_shelx_res_checksum              82442
_shelx_hkl_checksum              6747