Bis(1,10-phenanthrolin-1-ium) 9,10-dioxo-9,10-dihydroanthracene-1,5-disulfonate hexahydrate
Jia, Jia; Acta Crystallographica Section E 67 (2011) o250–; doi:10.1107/S1600536810053456

data_2229212
_publ_section_title
;
 Bis(1,10-phenanthrolin-1-ium)
 9,10-dioxo-9,10-dihydroanthracene-1,5-disulfonate hexahydrate
;
_journal_coeditor_code           SI2318
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o250
_journal_paper_doi               10.1107/S1600536810053456
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C12 H9 N2 +, C14 H6 O8 S2 2-, 6H2 O'
_chemical_formula_moiety         '2(C12 H9 N2 +), C14 H6 O8 S2 2-, 6(H2 O)'
_chemical_formula_sum            'C38 H36 N4 O14 S2'
_chemical_formula_weight         836.83
_chemical_name_systematic
;
Bis(1,10-phenanthrolin-1-ium) 9,10-dioxo-9,10-dihydroanthracene-1,5-disulfonate
hexahydrate
;
_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                111.5910(10)
_cell_angle_beta                 98.8480(10)
_cell_angle_gamma                111.2340(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0439(6)
_cell_length_b                   10.1978(6)
_cell_length_c                   11.1070(6)
_cell_measurement_reflns_used    3063
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.41
_cell_volume                     930.34(9)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt,
1999)
;
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0087
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5035
_diffrn_reflns_theta_full        25.65
_diffrn_reflns_theta_max         25.65
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.781957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                2964
_reflns_number_total             3499
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2318.cif
_cod_data_source_block           I
_cod_database_code               2229212
_cod_database_fobs_code          2229212