Disodium 4,5,6-trihydroxybenzene-1,3-disulfonate dihydrate
Song, E.; Podschun, J.; Wilberts, H.; Beginn, U.; Reuter, H.; Acta Crystallographica Section E 66 (2010) m1265–; doi:10.1107/S1600536810036160

data_2227647
_publ_section_title
;
 Disodium 4,5,6-trihydroxybenzene-1,3-disulfonate dihydrate
;
_journal_coeditor_code           IM2221
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1265
_journal_paper_doi               10.1107/S1600536810036160
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '2Na +, C6 H4 O9 S2 2-, 2H2 O1'
_chemical_formula_moiety         '2(Na +), C6 H4 O9 S2 2-, 2(H2 O1)'
_chemical_formula_sum            'C6 H8 Na2 O11 S2'
_chemical_formula_weight         366.22
_chemical_name_systematic
;
Disodium 4,5,6-trihydroxybenzene-1,3-disulfonate dihydrate
;
_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                68.303(3)
_cell_angle_beta                 75.984(3)
_cell_angle_gamma                68.455(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9282(4)
_cell_length_b                   9.1952(5)
_cell_length_c                   10.6171(6)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.825
_cell_measurement_theta_min      2.714
_cell_volume                     580.10(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.8388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0278P)^2^+0.5372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                1735
_reflns_number_total             2000
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2221.cif
_cod_data_source_block           I
_cod_database_code               2227647
_cod_database_fobs_code          2227647