Ammonium quercetin-5'-sulfonate formamide solvate
Mazur, Liliana; Tokarska, Joanna; Koziol, Anna E.; Kopacz, Maria; Acta Crystallographica Section E 60 (2004) o779–o781; doi:10.1107/S1600536804008153

data_2203636
_publ_section_title
;
 Ammonium quercetin-5'-sulfonate formamide solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o779
_journal_page_last               o781
_journal_paper_doi               10.1107/S1600536804008153
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'H4 N1 + , C15 H9 O10 S - , C H3 N O'
_chemical_formula_moiety         'H4 N1 + , C15 H9 O10 S - , C H3 N O'
_chemical_formula_sum            'C16 H16 N2 O11 S'
_chemical_formula_weight         444.37
_chemical_name_common
'ammonium quercetin-5'-sulfonate formamide solvate'
_chemical_name_systematic
;
ammonium
2,3-dihydroxy-5-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)benzenesulfonate
formamide solvate
;
_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
_cell_angle_alpha                68.25(3)
_cell_angle_beta                 86.54(2)
_cell_angle_gamma                84.40(2)
_cell_formula_units_Z            2
_cell_length_a                   7.878(2)
_cell_length_b                   10.584(4)
_cell_length_c                   11.184(4)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      6
_cell_volume                     861.7(5)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma Diffraction, 1991)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 and enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Kuma KM4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3838
_diffrn_reflns_theta_full        80.25
_diffrn_reflns_theta_max         80.25
_diffrn_reflns_theta_min         5.64
_diffrn_standards_decay_%        1.33
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(KM-4; Kuma Diffraction, 1991)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.423
_refine_ls_extinction_coef       0.0048(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0846P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1425
_reflns_number_gt                1957
_reflns_number_total             3666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6313.cif
_cod_data_source_block           I
_cod_database_code               2203636
_cod_database_fobs_code          2203636