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_1542809
_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            'C30 H20 N2 O7 S'
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_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_cell_length_c                   13.009
_cell_measurement_temperature    150(2)
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.024
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       Plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.255
_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_R_factor_all          0.1182
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.4836P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3677
_reflns_number_total             6078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lc5063.cif
_cod_data_source_block           QDP_22TP
_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        1330.6
_cod_database_code               1542809
_publcif_datablock.id            {814417a1-05a1-4b6a-97fa-a432cfc0cf41}
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_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-2
_shelx_res_checksum              62719
_shelx_hkl_checksum              93295