Structural analysis and multipole modelling of quercetin monohydrate – a quantitative and comparative study
Domagała, Sławomir; Munshi, Parthapratim; Ahmed, Maqsood; Guillot, Benoît; Jelsch, Christian; Acta Crystallographica Section B 67 (2011) 63–78; doi:10.1107/S0108768110041996

data_2104902
_publ_section_title
;
 Structural analysis and multipole modelling of quercetin monohydrate
 -- a quantitative and comparative study
;
_journal_coeditor_code           GW5011
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              63
_journal_page_last               78
_journal_paper_doi               10.1107/S0108768110041996
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'C15 H10 O7, H2 O'
_chemical_formula_sum            'C15 H12 O8'
_chemical_formula_weight         320.238
_chemical_name_common            'Quercetin monohydrate'
_chemical_name_systematic
;
2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro
_cell_angle_alpha                90.00
_cell_angle_beta                 95.520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7370(10)
_cell_length_b                   4.8520(10)
_cell_length_c                   30.1600(10)
_cell_measurement_reflns_used    15541
_cell_measurement_temperature    110
_cell_measurement_theta_max      76.29
_cell_measurement_theta_min      5.09
_cell_volume                     1272.6(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_molecular_graphics    'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    SHELXL-97
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.00910
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            69706
_diffrn_reflns_theta_full        76.295
_diffrn_reflns_theta_max         76.29
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w =1/[3.68*\s^2^(Fo^2^)+0.001*Yo^2]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                2565
_reflns_number_total             2652
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            gw5011.cif
_cod_data_source_block           IAM_R
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104902
_cod_database_fobs_code          2104902