Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
Aghabozorg, Hossein; Nemati, Andya; Derikvand, Zohreh; Ghadermazi, Mohammad; Acta Crystallographica Section E 63 (2007) m2921–m2921; doi:10.1107/S1600536807055468

data_2216388
_publ_contact_author_address
;
Faculty of Chemistry,Teacher Training University,
49 Mofateh Avenue 15614,
Tehran, Iran
;
_publ_contact_author_email       haghabozorg@yahoo.com
_publ_contact_author_name        'Hossein Aghabozorg'
_publ_section_title
;
 Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)]
 monohydrate
;
_journal_coeditor_code           CV2339
_journal_date_accepted           2007-11-02
_journal_date_recd_electronic    2007-10-30
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2921
_journal_page_last               m2921
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807055468
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C4 H12 N2), [Fe (C7 H3 N O4)2]2, H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, 2(C14 H6 Fe1 N2 O8) 1-, H2 O'
_chemical_formula_sum            'C32 H26 Fe2 N6 O17'
_chemical_formula_weight         878.29
_chemical_name_systematic
;
Piperazinediium bis[bis(pyridine-2,6-dicarboxylato)ferrate(III)] monohydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.697(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.016(3)
_cell_length_b                   24.855(9)
_cell_length_c                   19.422(7)
_cell_measurement_reflns_used    3260
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3348(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_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  0.0902
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34715
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0416
_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^)+(0.01P)^2^+5.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                5113
_reflns_number_total             7296
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            cv2339.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216388
_cod_database_fobs_code          2216388