9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) tetrahydrate
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Eydizadeh, Ehsan; Yousefi, Zakieh; Molčanov, Krešimir; Acta Crystallographica Section E 68 (2012) m761–m762; doi:10.1107/S1600536812020247

data_2234903
_publ_section_title
;
 9-Aminoacridinium
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III)
 tetrahydrate
;
_journal_coeditor_code           BQ2350
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m761
_journal_page_last               m762
_journal_paper_doi               10.1107/S1600536812020247
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C13 H11 N2) [Fe (C7 H3 N O4)2], 4H2 O'
_chemical_formula_moiety         'C13 H11 N2 +, C14 H6 Fe N2 O8 -, 4(H2 O)'
_chemical_formula_sum            'C27 H25 Fe N4 O12'
_chemical_formula_weight         653.36
_chemical_name_systematic
;
9-Aminoacridinium bis(pyridine-2,6-dicarboxylato-
\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)ferrate(III) tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.0370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.61300(10)
_cell_length_b                   18.9256(2)
_cell_length_c                   15.9563(2)
_cell_measurement_reflns_used    7426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7722
_cell_measurement_theta_min      3.632
_cell_volume                     2886.86(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15252
_diffrn_reflns_theta_full        75.96
_diffrn_reflns_theta_max         75.96
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    4.772
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.60177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.333
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXS97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5940
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+1.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                5140
_reflns_number_total             5940
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2350.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C27 H25 Fe1 N4 O12'
_cod_database_code               2234903
_cod_database_fobs_code          2234903