Benzyltributylammonium 4,6-dihydroxynaphthalene-2-sulfonate
Uta, Kazuya; Mizuguchi, Jin; Acta Crystallographica Section E 65 (2009) o322–; doi:10.1107/S1600536809000415

data_2220795
_publ_section_title
;
 Benzyltributylammonium 4,6-dihydroxynaphthalene-2-sulfonate
;
_journal_coeditor_code           HB2891
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o322
_journal_paper_doi               10.1107/S1600536809000415
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H34 N +, C10 H7 O5 S -'
_chemical_formula_moiety         'C19 H34 N +, C10 H7 O5 S -'
_chemical_formula_sum            'C29 H41 N O5 S'
_chemical_formula_weight         515.70
_chemical_name_systematic
;
Benzyltributylammonium 4,6-dihydroxynaphthalene-2-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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   18.6976(3)
_cell_length_b                   15.3045(2)
_cell_length_c                   19.7287(3)
_cell_measurement_reflns_used    29523
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.3
_cell_volume                     5645.51(14)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2006)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2003)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49979
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.46
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5149
_refine_ls_R_factor_gt           0.1962
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.3P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.5472
_reflns_number_gt                2937
_reflns_number_total             5149
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb2891.cif
_cod_data_source_block           I
_cod_database_code               2220795
_cod_database_fobs_code          2220795