<i>N</i>,<i>N</i>'-Diphenylguanidinium 8-hydroxyquinoline-5-sulfonate
Pereira Silva, P. S.; Ramos Silva, M.; Matos Beja, A.; Paixão, J. A.; Acta Crystallographica Section E 62 (2006) o5913–o5915; doi:10.1107/S160053680605077X

data_2211611
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Diphenylguanidinium 8-hydroxyquinoline-5-sulfonate
;
_journal_coeditor_code           SG2104
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5913
_journal_page_last               o5915
_journal_paper_doi               10.1107/S160053680605077X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H14 N3 +, C9 H6 N O4 S -'
_chemical_formula_moiety         'C13 H14 N3 +, C9 H6 N O4 S -'
_chemical_formula_sum            'C22 H20 N4 O4 S'
_chemical_formula_weight         436.48
_chemical_name_systematic
;
N,N'-Diphenylguanidinium 8-hydroxyquinoline-5-sulfonate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.797(2)
_cell_length_b                   16.880(2)
_cell_length_c                   28.145(4)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      10.5
_cell_volume                     4179.3(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'profile data from \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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7311
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.493
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1477
_reflns_number_gt                2976
_reflns_number_total             4800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2104.cif
_cod_data_source_block           I
_cod_original_cell_volume        4179.6(12)
_cod_database_code               2211611
_cod_database_fobs_code          2211611