##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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# This file may be used for bona fide research purposes within the           #
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data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Diaquabis[5-(2-pyridyl)tetrazolato-\k^2^<i>N</i>^1^,<i>N</i>^5^]iron(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H12 Fe N10 O2'
_chemical_formula_sum     'C12 H12 Fe N10 O2'
_chemical_formula_iupac     '[Fe (C6 H4 N5)2 (H2 O)2]'
_chemical_formula_weight     384.17
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.114(2)
_cell_length_b     12.924(3)
_cell_length_c     7.360(2)
_cell_angle_alpha     90.00
_cell_angle_beta     96.021(3)
_cell_angle_gamma     90.00
_cell_volume     767.5(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2211
_cell_measurement_theta_min     2.98
_cell_measurement_theta_max     28.30
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.29
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.11
_exptl_crystal_density_diffrn     1.662
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     392
_exptl_absorpt_coefficient_mu     1.015
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.7572
_exptl_absorpt_correction_T_max     0.8965
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     '\f and \w'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     4287
_diffrn_reflns_av_R_equivalents     0.0167
_diffrn_reflns_av_sigmaI/netI     0.0168
_diffrn_reflns_theta_min     2.98
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -9
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     8
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of <i>F</i>^2^ against ALL reflections. The weighted <i>R</i>-factor
<i>wR</i> and goodness of fit <i>S</i> are based on <i>F</i>^2^, conventional
<i>R</i>-factors <i>R</i> are based on <i>F</i>, with <i>F</i> set to zero for
negative <i>F</i>^2^. The threshold expression of <i>F</i>^2^ >
\s(<i>F</i>^2^) is used only for calculating <i>R</i>-factors(gt) <i>etc</i>.
and is not relevant to the choice of reflections for refinement.
<i>R</i>-factors based on <i>F</i>^2^ are statistically about twice as large
as those based on <i>F</i>, and <i>R</i>- factors based on ALL data will be
even larger.
;
_reflns_number_total     1356
_reflns_number_gt     1204
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0271
_refine_ls_R_factor_gt     0.0227
_refine_ls_wR_factor_gt     0.0544
_refine_ls_wR_factor_ref     0.0569
_refine_ls_goodness_of_fit_ref     1.095
_refine_ls_restrained_S_all     1.095
_refine_ls_number_reflns     1356
_refine_ls_number_parameters     115
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.3154P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.227
_refine_diff_density_min     -0.238
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     'SAINT (Bruker, 1998)'
_computing_data_reduction     'SAINT (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
                             'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.0000 0.5000 1.0000 0.02908(12) Uani d S 1 . .
    C C1 0.3360(2) 0.51552(16) 0.8123(3) 0.0456(5) Uani d . 1 . .
    H H1 0.3306 0.4437 0.8065 0.055 Uiso calc R 1 . .
    C C2 0.4708(3) 0.56508(19) 0.7511(3) 0.0565(6) Uani d . 1 . .
    H H2 0.5543 0.5270 0.7050 0.068 Uiso calc R 1 . .
    C C3 0.4800(3) 0.67167(19) 0.7593(3) 0.0539(6) Uani d . 1 . .
    H H3 0.5708 0.7063 0.7213 0.065 Uiso calc R 1 . .
    C C4 0.3524(2) 0.72590(16) 0.8246(3) 0.0440(5) Uani d . 1 . .
    H H4 0.3550 0.7978 0.8296 0.053 Uiso calc R 1 . .
    C C5 0.2204(2) 0.67171(13) 0.8826(2) 0.0318(4) Uani d . 1 . .
    C C6 0.0757(2) 0.72097(12) 0.9502(2) 0.0304(4) Uani d . 1 . .
    N N1 0.21327(18) 0.56715(11) 0.87949(19) 0.0332(3) Uani d . 1 . .
    N N2 -0.04622(17) 0.66384(10) 1.00861(18) 0.0308(3) Uani d . 1 . .
    N N3 -0.15883(19) 0.73201(11) 1.0590(2) 0.0367(4) Uani d . 1 . .
    N N4 -0.1046(2) 0.82582(11) 1.0311(2) 0.0396(4) Uani d . 1 . .
    N N5 0.0442(2) 0.82160(11) 0.9625(2) 0.0375(4) Uani d . 1 . .
    O O1 0.13384(15) 0.50897(8) 1.26584(16) 0.0340(3) Uani d . 1 . .
    H H11 0.1091 0.5606 1.3292 0.041 Uiso d R 1 . .
    H H12 0.1461 0.4509 1.3199 0.041 Uiso d R 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Fe1 0.0345(2) 0.01947(19) 0.0352(2) 0.00073(14) 0.01281(15) 0.00110(14)
    C1 0.0410(11) 0.0464(12) 0.0517(12) 0.0074(9) 0.0153(9) 0.0027(9)
    C2 0.0407(13) 0.0745(16) 0.0573(13) 0.0099(11) 0.0195(10) 0.0056(12)
    C3 0.0357(11) 0.0773(17) 0.0497(12) -0.0136(11) 0.0102(9) 0.0086(11)
    C4 0.0444(12) 0.0457(11) 0.0423(10) -0.0154(9) 0.0069(9) 0.0037(9)
    C5 0.0352(9) 0.0332(10) 0.0268(8) -0.0052(7) 0.0020(7) 0.0027(7)
    C6 0.0409(10) 0.0249(9) 0.0253(8) -0.0037(7) 0.0028(7) 0.0007(7)
    N1 0.0343(8) 0.0313(8) 0.0355(8) 0.0010(6) 0.0099(6) 0.0028(6)
    N2 0.0378(8) 0.0215(7) 0.0346(8) 0.0018(6) 0.0103(6) -0.0002(6)
    N3 0.0449(9) 0.0274(8) 0.0390(8) 0.0062(7) 0.0091(7) -0.0022(6)
    N4 0.0564(10) 0.0255(8) 0.0371(8) 0.0046(7) 0.0064(7) -0.0017(6)
    N5 0.0543(10) 0.0223(7) 0.0358(8) -0.0032(7) 0.0040(7) 0.0015(6)
    O1 0.0434(7) 0.0226(6) 0.0373(7) 0.0035(5) 0.0105(5) 0.0006(5)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 O1 3_567 2.1389(13) ?
    Fe1 O1 . 2.1389(13) ?
    Fe1 N2 . 2.1526(14) ?
    Fe1 N2 3_567 2.1526(14) ?
    Fe1 N1 3_567 2.2037(14) ?
    Fe1 N1 . 2.2037(14) ?
    C1 N1 . 1.336(2) ?
    C1 C2 . 1.383(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.380(3) ?
    C2 H2 . 0.9300 ?
    C3 C4 . 1.378(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.384(2) ?
    C4 H4 . 0.9300 ?
    C5 N1 . 1.353(2) ?
    C5 C6 . 1.468(2) ?
    C6 N5 . 1.330(2) ?
    C6 N2 . 1.341(2) ?
    N2 N3 . 1.3489(19) ?
    N3 N4 . 1.313(2) ?
    N4 N5 . 1.358(2) ?
    O1 H11 . 0.8501 ?
    O1 H12 . 0.8500 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O1 Fe1 O1 3_567 . 180.0 ?
    O1 Fe1 N2 3_567 . 90.40(5) ?
    O1 Fe1 N2 . . 89.60(5) ?
    O1 Fe1 N2 3_567 3_567 89.60(5) ?
    O1 Fe1 N2 . 3_567 90.40(5) ?
    N2 Fe1 N2 . 3_567 180.0 ?
    O1 Fe1 N1 3_567 3_567 90.12(5) ?
    O1 Fe1 N1 . 3_567 89.88(5) ?
    N2 Fe1 N1 . 3_567 103.24(5) ?
    N2 Fe1 N1 3_567 3_567 76.76(5) ?
    O1 Fe1 N1 3_567 . 89.89(5) ?
    O1 Fe1 N1 . . 90.11(5) ?
    N2 Fe1 N1 . . 76.76(5) ?
    N2 Fe1 N1 3_567 . 103.24(5) ?
    N1 Fe1 N1 3_567 . 180.0000(10)
                                 ?
    N1 C1 C2 . . 122.33(19) ?
    N1 C1 H1 . . 118.8 ?
    C2 C1 H1 . . 118.8 ?
    C3 C2 C1 . . 119.3(2) ?
    C3 C2 H2 . . 120.4 ?
    C1 C2 H2 . . 120.4 ?
    C4 C3 C2 . . 118.92(19) ?
    C4 C3 H3 . . 120.5 ?
    C2 C3 H3 . . 120.5 ?
    C3 C4 C5 . . 118.96(19) ?
    C3 C4 H4 . . 120.5 ?
    C5 C4 H4 . . 120.5 ?
    N1 C5 C4 . . 122.25(17) ?
    N1 C5 C6 . . 113.85(14) ?
    C4 C5 C6 . . 123.89(16) ?
    N5 C6 N2 . . 111.28(15) ?
    N5 C6 C5 . . 127.83(15) ?
    N2 C6 C5 . . 120.89(14) ?
    C1 N1 C5 . . 118.22(16) ?
    C1 N1 Fe1 . . 126.83(13) ?
    C5 N1 Fe1 . . 114.89(11) ?
    C6 N2 N3 . . 105.81(13) ?
    C6 N2 Fe1 . . 113.29(11) ?
    N3 N2 Fe1 . . 140.87(11) ?
    N4 N3 N2 . . 108.19(14) ?
    N3 N4 N5 . . 110.28(13) ?
    C6 N5 N4 . . 104.44(14) ?
    Fe1 O1 H11 . . 114.7 ?
    Fe1 O1 H12 . . 113.8 ?
    H11 O1 H12 . . 117.3 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N1 C1 C2 C3 . . . . 0.0(3) ?
    C1 C2 C3 C4 . . . . -1.4(3) ?
    C2 C3 C4 C5 . . . . 1.0(3) ?
    C3 C4 C5 N1 . . . . 0.8(3) ?
    C3 C4 C5 C6 . . . . -178.37(17) ?
    N1 C5 C6 N5 . . . . -177.20(16) ?
    C4 C5 C6 N5 . . . . 2.1(3) ?
    N1 C5 C6 N2 . . . . 2.4(2) ?
    C4 C5 C6 N2 . . . . -178.36(16) ?
    C2 C1 N1 C5 . . . . 1.8(3) ?
    C2 C1 N1 Fe1 . . . . -175.34(15) ?
    C4 C5 N1 C1 . . . . -2.2(3) ?
    C6 C5 N1 C1 . . . . 177.07(16) ?
    C4 C5 N1 Fe1 . . . . 175.23(13) ?
    C6 C5 N1 Fe1 . . . . -5.48(18) ?
    O1 Fe1 N1 C1 3_567 . . . -87.30(16) ?
    O1 Fe1 N1 C1 . . . . 92.70(16) ?
    N2 Fe1 N1 C1 . . . . -177.74(17) ?
    N2 Fe1 N1 C1 3_567 . . . 2.26(17) ?
    O1 Fe1 N1 C5 3_567 . . . 95.51(12) ?
    O1 Fe1 N1 C5 . . . . -84.49(12) ?
    N2 Fe1 N1 C5 . . . . 5.08(12) ?
    N2 Fe1 N1 C5 3_567 . . . -174.92(12) ?
    N5 C6 N2 N3 . . . . 0.17(19) ?
    C5 C6 N2 N3 . . . . -179.46(14) ?
    N5 C6 N2 Fe1 . . . . -178.30(11) ?
    C5 C6 N2 Fe1 . . . . 2.07(19) ?
    O1 Fe1 N2 C6 3_567 . . . -93.43(12) ?
    O1 Fe1 N2 C6 . . . . 86.57(12) ?
    N1 Fe1 N2 C6 3_567 . . . 176.36(11) ?
    N1 Fe1 N2 C6 . . . . -3.64(11) ?
    O1 Fe1 N2 N3 3_567 . . . 88.90(18) ?
    O1 Fe1 N2 N3 . . . . -91.10(18) ?
    N1 Fe1 N2 N3 3_567 . . . -1.31(18) ?
    N1 Fe1 N2 N3 . . . . 178.69(18) ?
    C6 N2 N3 N4 . . . . -0.01(18) ?
    Fe1 N2 N3 N4 . . . . 177.76(13) ?
    N2 N3 N4 N5 . . . . -0.15(19) ?
    N2 C6 N5 N4 . . . . -0.26(19) ?
    C5 C6 N5 N4 . . . . 179.35(16) ?
    N3 N4 N5 C6 . . . . 0.25(19) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H11 N5 4_576 0.85 1.91 2.764(2) 177
    O1 H12 N4 2_547 0.85 2.00 2.823(2) 162
    C2 H2 O1 3_667 0.93 2.56 3.362(3) 145
data_global
_journal_date_recd_electronic     2009-02-23
_journal_date_accepted     2009-03-04
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue      4
_journal_page_first     m382
_journal_page_last     m382
_journal_paper_category     QM
_journal_coeditor_code     IM2104
_publ_contact_author_name     'Shao-Ming Fang'
_publ_contact_author_address
;
Zhengzhou University of Light Industry,
Henan Provincial Key Laboratory of Surface & Interface Science,
Henan, Zhengzhou 450002
People's Republic of China
;
_publ_contact_author_email     humin@zzuli.edu.cn
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Diaquabis[5-(2-pyridyl)tetrazolato-\k^2^<i>N</i>^1^,<i>N</i>^5^]iron(II)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Hu, Min' .
;
Zhengzhou University of Light Industry,
Henan Provincial Key Laboratory of Surface & Interface Science,
Henan, Zhengzhou 450002
People's Republic of China
;
    'Ma, Song-Tao' .
;
Zhengzhou University of Light Industry,
Henan Provincial Key Laboratory of Surface & Interface Science,
Henan, Zhengzhou 450002
People's Republic of China
;
    'Guo, Liang-Qi' .
;
Zhengzhou University of Light Industry,
Henan Provincial Key Laboratory of Surface & Interface Science,
Henan, Zhengzhou 450002
People's Republic of China
;
    'Fang, Shao-Ming' .
;
Zhengzhou University of Light Industry,
Henan Provincial Key Laboratory of Surface & Interface Science,
Henan, Zhengzhou 450002
People's Republic of China
;
_publ_section_synopsis     .