Two bis(ammonium) 1,5-naphthalenedisulfonate salts
Sakwa, Samuel; Wheeler, Kraig A.; Acta Crystallographica Section C 59 (2003) o332–o334; doi:10.1107/S0108270103008333

data_2013274
_publ_section_title
;
 Two bis(ammonium) 1,5-naphthalenedisulfonate salts
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o332
_journal_page_last               o334
_journal_paper_doi               10.1107/S0108270103008333
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '2C7 H15 N4 O 1+, C10 H6 O6 S2 2-'
_chemical_formula_moiety         '2C7 H15 N4 O 1+, C10 H6 O6 S2 2-'
_chemical_formula_sum            'C24 H36 N8 O8 S2'
_chemical_formula_weight         628.73
_chemical_name_common
'N-hydroxymethylhexamethylenetetraaminium 1,5-naphthalenedisulfonate'
_chemical_name_systematic
;
bis[1-(hydroxymethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane]
1,5-naphthalenedisulfonate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.72(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0625(4)
_cell_length_b                   19.2820(10)
_cell_length_c                   11.6207(7)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.850
_cell_measurement_theta_min      20.660
_cell_volume                     1349.09(18)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  X-SEED
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4192
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent rhomboid'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0436P)^2^+0.6708P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                2669
_reflns_number_total             3101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1418.cif
_cod_data_source_block           II
_cod_original_cell_volume        1349.09(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013274