<i>catena</i>-Poly[piperazinium(2+) [ferrate(III)-μ-hydroxo-κ^2^<i>O</i>:<i>O</i>-di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>'] dihydrate]
Fu, Yun-Long; Xu, Zhi-Wei; Ren, Jia-Lin; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m1641–m1643; doi:10.1107/S1600536805023408

data_2206474
_publ_section_title
;<i>catena</i>-Poly[piperazinium(2+)
 [ferrate(III)-\m-hydroxo-\k^2^<i>O</i>:<i>O</i>-di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>']
 dihydrate]
;
_journal_coeditor_code           IS6107
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1641
_journal_page_last               m1643
_journal_paper_doi               10.1107/S1600536805023408
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H12 N2) [Fe (O H) (S O4)2], 2H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, Fe H O9 S2, 2H2 O'
_chemical_formula_sum            'C4 H17 Fe N2 O11 S2'
_chemical_formula_weight         389.17
_chemical_name_systematic
;
catena-Poly[piperazinium(2+)
[ferrate(III)-\m-hydroxo-\k^2^O:O-di-\m-sulfato-\k^4^O:O'] dihydrate]
;
_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                60.4210(10)
_cell_angle_beta                 76.6160(10)
_cell_angle_gamma                76.797(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0983(6)
_cell_length_b                   10.4690(9)
_cell_length_c                   10.5212(9)
_cell_measurement_reflns_used    1907
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.3
_cell_volume                     655.44(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Bruker APEX 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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3388
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.22
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.22
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.1835P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.134
_reflns_number_gt                2047
_reflns_number_total             2264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6107.cif
_cod_data_source_block           I
_cod_original_cell_volume        655.40(10)
_cod_database_code               2206474
_cod_database_fobs_code          2206474