<i>p</i>-Toluidinium 2'-Hydroxy-3'-methoxy-5'-flavonesulfonate Hydrate
Pèpe, Gérard; Jean-Claude Wallet; Amar Habsaoui; Emile M. Gaydou; Acta Crystallographica Section C 54 (1998) 525–527; doi:10.1107/S0108270197015631

data_2007181
_publ_section_title
;
 <i>p</i>-Toluidinium 2'-Hydroxy-3'-methoxy-5'-flavonesulfonate Hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              525
_journal_page_last               527
_journal_paper_doi               10.1107/S0108270197015631
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C7 H10 N + , C16 H11 O7 S - , H2 O'
_chemical_formula_moiety         'C16 H11 O7 S, C7 H10 N, H2 O'
_chemical_formula_sum            'C23 H23 N O8 S'
_chemical_formula_weight         473.48
_chemical_melting_point          252
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5460(10)
_cell_length_b                   17.865(2)
_cell_length_c                   15.044(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     2273.7(5)
_computing_cell_refinement       'Enraf-Nonius (1977) CAD-4 software'
_computing_data_collection       'Enraf-Nonius (1977) CAD-4 software'
_computing_data_reduction        'DATARED (P\`epe, 1979)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5071
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_meas      1.36(2)
_exptl_crystal_density_method    'flotation in benzene-chloroform'
_exptl_crystal_description       'prismatic needle'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.194
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.194
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_obs          .0430
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_obs         .0876
_refine_special_details
;
H atoms refined with U=1.2U~eq~ of the
connected atom, with a length
restraint of 1.00 +- 0.05 \%A.
;
_reflns_number_observed          3645
_reflns_number_total             5071
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1030.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               2007181