Benzyltributylammonium 7-hydroxynaphthalene-1-sulfonate
Sato, Yohei; Uta, Kazuya; Mizuguchi, Jin; Acta Crystallographica Section E 65 (2009) o321–; doi:10.1107/S1600536809001056

data_2220720
_publ_section_title
;
 Benzyltributylammonium 7-hydroxynaphthalene-1-sulfonate
;
_journal_coeditor_code           BT2845
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o321
_journal_paper_doi               10.1107/S1600536809001056
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H34 N +, C10 H7 O4 S -'
_chemical_formula_moiety         'C19 H34 N +, C10 H7 O4 S -'
_chemical_formula_sum            'C29 H41 N O4 S'
_chemical_formula_weight         499.70
_chemical_melting_point          439
_chemical_name_systematic
;
Benzyltributylammonium 7-hydroxynaphthalene-1-sulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.7570(13)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.8286(6)
_cell_length_b                   8.8549(2)
_cell_length_c                   16.7501(4)
_cell_measurement_reflns_used    15029
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.1
_cell_volume                     2843.98(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.042
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24641
_diffrn_reflns_theta_full        68.18
_diffrn_reflns_theta_max         68.18
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.6501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5082
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1837P)^2^+0.0926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2911
_reflns_number_gt                2591
_reflns_number_total             5082
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bt2845.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H41 N O4 S '
_cod_database_code               2220720
_cod_database_fobs_code          2220720