Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)manganate(II) trihydrate
Eshtiagh-Hosseini, Hossien; Mirzaei, Masoud; Eydizadeh, Ehsan; Yousefi, Zakieh; Molčanov, Krešimir; Acta Crystallographica Section E 67 (2011) m1411–m1412; doi:10.1107/S1600536811036981

data_2232015
_publ_section_title
;
 Bis(9-aminoacridinium)
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)manganate(II)
 trihydrate
;
_journal_coeditor_code           OM2447
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1411
_journal_page_last               m1412
_journal_paper_doi               10.1107/S1600536811036981
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C13 H11 N2)2 [Mn (C7 H3 N O4)2], 3H2 O'
_chemical_formula_moiety         '2(C13 H11 N2 +), C14 H6 Mn N2 O8 2-, 3(H2 O)'
_chemical_formula_sum            'C40 H34 Mn N6 O11'
_chemical_formula_weight         829.67
_chemical_name_systematic
;
Bis(9-aminoacridinium) bis(pyridine-2,6-dicarboxylato-
\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)manganate(II) trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.351(3)
_cell_angle_beta                 103.466(3)
_cell_angle_gamma                104.868(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8202(4)
_cell_length_b                   13.5186(5)
_cell_length_c                   13.9844(5)
_cell_measurement_reflns_used    11391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8655
_cell_measurement_theta_min      3.3941
_cell_volume                     1839.43(13)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek; 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Nova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17948
_diffrn_reflns_theta_full        76.06
_diffrn_reflns_theta_max         76.05
_diffrn_reflns_theta_min         3.4
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  0.7182
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.307
_refine_ls_extinction_coef       0.00077(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7606
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                6791
_reflns_number_total             7606
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2447.cif
_cod_data_source_block           I
_cod_original_cell_volume        1839.42(12)
_cod_database_code               2232015
_cod_database_fobs_code          2232015