<i>catena</i>-Poly[[bis(ethane-1,2-diaminium) [ferrate(III)-μ-hydroxo-κ^2^<i>O</i>:<i>O</i>-di-μ-sulfato-κ^4^<i>O</i>:<i>O</i>']] sulfate monohydrate]
Fu, Yun-Long; Xu, Zhi-Wei; Ren, Jia-Lin; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m1478–m1480; doi:10.1107/S1600536805020866

data_2206438
_publ_section_title
;<i>catena</i>-Poly[[bis(ethane-1,2-diaminium)
 [ferrate(III)-\m-hydroxo-\k^2^<i>O</i>:<i>O</i>-di-\m-sulfato-\k^4^<i>O</i>:<i>O</i>']]
 sulfate monohydrate]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1478
_journal_page_last               m1480
_journal_paper_doi               10.1107/S1600536805020866
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'(C2 H10 N2)2 [Fe (O H) (S O4)2] (S O4), 2H2 O'
_chemical_formula_moiety         '2C2 H10 N2 2+, O9 H S2 Fe 2-, S O4 2-, H2 O'
_chemical_formula_structural     '2C2 H10 N2 2+, O9 H S2 Fe 2-, S O4 2-, H2 O'
_chemical_formula_sum            'C4 H23 Fe N4 O14 S3'
_chemical_formula_weight         503.29
_chemical_name_systematic
;
catena-Poly[[bis(ethane-1,2-diaminium)
[ferrate(III)-\m-hydroxo-\k^2^O:O-di-\m-sulfato-\k^4^O:O']]
sulfate monohydrate]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.6590(10)
_cell_angle_beta                 85.7820(10)
_cell_angle_gamma                88.1450(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1352(4)
_cell_length_b                   8.7869(5)
_cell_length_c                   13.1860(7)
_cell_measurement_reflns_used    4504
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.3
_cell_volume                     823.86(8)
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9220
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3695
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.028
_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^)+(0.0499P)^2^+0.2749P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3324
_reflns_number_total             3695
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6234.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2206438
_cod_database_fobs_code          2206438