Bis[trimethyl(tetradecyl)ammonium] 7-hydroxy-8-phenyldiazenyl-7,8-dihydronaphthalene-1,3-disulfonate 1.8-hydrate: ionic self-assembly
Faul, Charl F. J.; Antonietti, Markus; Massa, Werner; Acta Crystallographica Section E 60 (2004) o1769–o1772; doi:10.1107/S1600536804020380

data_2204261
_publ_section_title
;
 Bis[trimethyl(tetradecyl)ammonium]
 7-hydroxy-8-phenyldiazenyl-7,8-dihydronaphthalene-1,3-disulfonate
 1.8-hydrate: ionic self-assembly
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1769
_journal_page_last               o1772
_journal_paper_doi               10.1107/S1600536804020380
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '2C17 H38 N +, C16 H10 N2 O7 S2 2-, 1.8H2 O'
_chemical_formula_moiety         '2C17 H38 N +, C16 H10 N2 O7 S2 2-, 1.8H2 O'
_chemical_formula_sum            'C50 H89.6 N4 O8.8 S2'
_chemical_formula_weight         951.78
_chemical_name_systematic
;
Bis(tetradecylammonium)
7-hydroxy-8-phenyldiazenyl-7,8-dihydronaphthalene-1,3-disulfonate 1.8-hydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.820(10)
_cell_angle_beta                 87.960(10)
_cell_angle_gamma                82.540(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2811(14)
_cell_length_b                   13.071(2)
_cell_length_c                   25.204(4)
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.55
_cell_volume                     2696.9(8)
_computing_cell_refinement       'X-AREA WinCell (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA WinExpose (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA WinIntegrate (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND2 (Crystal Impact, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 150
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_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  0.1060
_diffrn_reflns_av_sigmaI/netI    0.2221
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23823
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.347
_refine_ls_extinction_coef       0.00054(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   0.745
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10547
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.1950
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                3416
_reflns_number_total             10547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6497.cif
_cod_data_source_block           I
_cod_original_cell_volume        2696.9(7)
_cod_original_formula_sum        'C50 H89.60 N4 O8.80 S2'
_cod_database_code               2204261