Bis(dihydronium) naphthalene-1,5-disulfonate
Genivaldo Júlio Perpétuo; Jan Janczak; Acta Crystallographica Section C 64 (2008) o21–o23; doi:10.1107/S0108270107063342

data_2016378
_publ_section_title
;
 Bis(dihydronium) naphthalene-1,5-disulfonate
;
_journal_coeditor_code           GD3169
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o21
_journal_page_last               o23
_journal_paper_doi               10.1107/S0108270107063342
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2H5 O2 +, C10 H6 O6 S2 2-'
_chemical_formula_moiety         '2(H5 O2 +), C10 H6 O6 S2 2-'
_chemical_formula_sum            'C10 H16 O10 S2'
_chemical_formula_weight         360.37
_chemical_name_systematic
;
Bis(dihydronium) naphthalene-1,5-disulfonate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1183(18)
_cell_length_b                   7.1051(14)
_cell_length_c                   22.954(4)
_cell_measurement_reflns_used    1082
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.87
_cell_measurement_theta_min      3.56
_cell_volume                     1481.3(5)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type
'Kuma KM-4 diffractometer with CCD area detector'
_diffrn_measurement_method       \w-scan
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9288
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed, SHELXTL (Sheldrick, 1990b)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      1.61
_exptl_crystal_density_method    floatation
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.279
_refine_ls_extinction_coef       0.0378(15)
_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   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0381P)^2^+0.9846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1575
_reflns_number_total             1835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gd3169.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016378
_cod_database_fobs_code          2016378