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_1542786
_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 H30 N2 O9'
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_cell_length_c                   13.0020(10)
_cell_measurement_temperature    150(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measured_fraction_theta_max 0.998
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_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13650
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.114
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       Plate
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     363
_refine_ls_number_reflns         5832
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+0.5735P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4470
_reflns_number_total             5832
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {846092a4-8462-4abc-a08a-9af3d79a4429}
_cod_data_source_file            lc5063.cif
_cod_data_source_block           QTMP_III
_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_database_code               1542786
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2013-2
_shelx_res_checksum              63676
_shelx_hkl_checksum              59659