2-Aminopyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III)
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Mague, Joel T.; Acta Crystallographica Section E 68 (2012) m174–; doi:10.1107/S1600536812001493

data_2233621
_publ_section_title
;
 2-Aminopyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III)
;
_journal_coeditor_code           RZ2696
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m174
_journal_paper_doi               10.1107/S1600536812001493
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H7 N2) [Fe (C7 H3 N O4)2]'
_chemical_formula_moiety         'C5 H7 N2 +, C14 H6 Fe N2 O8 -'
_chemical_formula_sum            'C19 H13 Fe N4 O8'
_chemical_formula_weight         481.18
_chemical_name_systematic
;
2-Aminopyridinium bis(pyridine-2,6-dicarboxylato)ferrate(III)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9288(10)
_cell_length_b                   15.881(2)
_cell_length_c                   30.069(4)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.71
_cell_volume                     3786.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 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 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            62788
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+2.8224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                4354
_reflns_number_total             5007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2696.cif
_cod_data_source_block           I
_cod_database_code               2233621
_cod_database_fobs_code          2233621