Sodium quercetin-8-sulfonate trihydrate
Zhang, Xian; Li, Yueqing; Chen, Pingping; Han, Tianjiao; Zhao, Weijie; Acta Crystallographica Section E 66 (2010) m1036–m1037; doi:10.1107/S1600536810029570

data_2227052
_publ_section_title
;
 Sodium quercetin-8-sulfonate trihydrate
;
_journal_coeditor_code           RK2218
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1036
_journal_page_last               m1037
_journal_paper_doi               10.1107/S1600536810029570
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na (C15 H9 O10 S) (H2 O1)2], H2 O'
_chemical_formula_moiety         'C15 H13 Na O12 S, H2 O'
_chemical_formula_sum            'C15 H15 Na O13 S'
_chemical_formula_weight         458.33
_chemical_name_common            'quercetin-8-sulfonate sodium trihydrate'
_chemical_name_systematic
;
poly[[diaqua[\m-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxo-4<i>H</i>-
chromene-8-sulfonato]sodium] monoydrate]
3,3',4',5,7-pentahydroxyflavone-8-sulfonate sodium trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                76.576(4)
_cell_angle_beta                 81.031(4)
_cell_angle_gamma                77.385(3)
_cell_formula_units_Z            2
_cell_length_a                   7.595(3)
_cell_length_b                   10.157(3)
_cell_length_c                   12.183(4)
_cell_measurement_reflns_used    3467
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.34
_cell_volume                     886.6(5)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f-- and \w--scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine--focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.3015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                2691
_reflns_number_total             2994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2218.cif
_cod_data_source_block           I
_cod_database_code               2227052
_cod_database_fobs_code          2227052