Crystal structure of catena-[diaqua-hexapyridinyl-bis(μ-sulfato) diiron(II)] tetrahydrate, [Fe(C~5~H~5~N)~4~][Fe(H~2~O)~2~(C~5~H~5~N) ~2~](SO~4~)~2 ~· 4H~2~O
H.-Z. Shi; Z.-L. Li; Y.-K. Shan; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 245–246; doi:

data_8101764
_publ_section_title
;
Crystal structure of catena-[diaqua-hexapyridinyl-bis(\m-sulfato)
diiron(II)] tetrahydrate, [Fe(C~5~H~5~N)~4~][Fe(H~2~O)~2~(C~5~H~5~N)
~2~](SO~4~)~2 ~&#x00B7; 4H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              245
_journal_page_last               246
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety
'[Fe(py)~4~][Fe(H~2~O)~2~(py)~2~](SO~4~)~2~ &#x00B7; 4H~2~O'
_chemical_formula_sum            'C30 H42 Fe2 N6 O14 S2'
_chemical_formula_weight         886.52
_chemical_name_systematic
; 
catena-[diaqua-hexapyridinyl-bis(\m-sulfato)diiron(II)] 
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'
_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                 108.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.470(3)
_cell_length_b                   9.4980(19)
_cell_length_c                   17.043(3)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2
_cell_volume                     1917.3(8)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IV'
_diffrn_measurement_method       omega/phi
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8494
_exptl_absorpt_correction_T_min  0.7792
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0361P)^2^+1.7115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2608
_reflns_number_total             2893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1512.cff
_cod_data_source_block           Fesulfpyaqwa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1917.1(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8101764