##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_polymeric_forms
_audit_creation_method     'WinGX routine CIF_UPDATE'
_journal_date_recd_electronic     2014-12-20
_journal_date_accepted     2015-02-09
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2015
_journal_volume     71
_journal_issue      3
_journal_page_first     222
_journal_page_last     228
_journal_paper_category     FA
_journal_paper_doi     10.1107/S2053229615002727
_journal_coeditor_code     YF3078
_publ_contact_author_name     'Bensegueni, M. A. '
_publ_contact_author_address
;
Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale
Université de Constantine-1
Alg\eria
;
_publ_contact_author_email     'bensegueni.abdellatif@gmail.com'
_publ_contact_author_fax     '00 (213) 31 81 11 24'
_publ_contact_author_phone     '00 (213) 661 95 94 81'
_publ_section_title
;
Synthesis and crystal structure of two magnesium--tetrazole compounds in salt
and polymeric forms
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    'Bensegueni, Mohamed Abdellatif'
;
Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale
Université de Constantine-1
Algeria
;
    'Cherouana, Aouatef'
;
Unité de Recherche de Chimie de l'Environnement et Moléculaire Structurale
Université de Constantine-1
Algeria
;
    'Dahaoui, Slimane'
;
CRM2, UMR CNRS 7036, Faculté des Sciences et Technologies,
Université de Lorraine, Institut Jean Barriol
BP 70239, 54506 Vandoeuvre-lés-Nancy Cedex, France
;
_publ_section_synopsis
;
The crystal structures of two magnesium(II) compounds with tetrazole ligands
reveal two different forms, one one-dimensional polymeric with a dimeric unit
and the second as a salt with tetrazole in the mono-ionized state. The
framework of the first form is dominated by a significant number of hydrogen
bonds involving all water molecules, while the topology of the second form may
be described as a 4,8c flu net.
;
data_I
_database_code_depnum_ccdc_archive     'CCDC 1048270'
_chemical_name_common
;\
catena-Poly[[[triaquamagnesium(II)]-μ-5,5'-(azanediyl)ditetrazolato-\
κ³N¹,N^1'^:N⁵]
hemi{bis[μ-5,5'-(azanediyl)ditetrazolato-\
κ³N¹,N^1'^:N²]bis[triaquamagnesium(II)]}
monohydrate]
;
_chemical_formula_moiety     'C2 H7 Mg N9 O3, 0.5(C2 H7 Mg1 N9 O3), H2 O'
_chemical_formula_sum     'C4 H16 Mg2 N18 O7'
_chemical_formula_iupac
                  '[Mg (C2 H1 N9) (H2 O1)3] [Mg2 (C2 H1 N9)2 (H2 O1)6]0.5, H2 O'
_chemical_formula_weight     476.97
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 2'
_symmetry_space_group_name_Hall     'P 2 2ab'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    'x+1/2, -y+1/2, -z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     10.193(3)
_cell_length_b     23.924(2)
_cell_length_c     7.284(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1776.3(9)
_cell_formula_units_Z     4
_cell_measurement_temperature     100(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.2
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     1.783
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     984
_exptl_absorpt_coefficient_mu     0.218
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_correction_T_min     0.949
_exptl_absorpt_correction_T_max     0.978
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'micro-source'
_diffrn_radiation_monochromator     'multi-layer'
_diffrn_measurement_device     'Agilent SuperNova CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11710
_diffrn_reflns_av_R_equivalents     0.0256
_diffrn_reflns_av_sigmaI/netI     0.0440
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     30.00
_diffrn_reflns_theta_full     30.00
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -33
_diffrn_reflns_limit_k_max     27
_diffrn_reflns_limit_l_min     -7
_diffrn_reflns_limit_l_max     10
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     4774
_reflns_number_gt     4077
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0599
_refine_ls_R_factor_gt     0.0468
_refine_ls_wR_factor_gt     0.0779
_refine_ls_wR_factor_ref     0.0819
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_restrained_S_all     1.048
_refine_ls_number_reflns     4774
_refine_ls_number_parameters     345
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0246P)²+1.0331P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.315
_refine_diff_density_min     -0.321
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details
;
Flack (1983), 2211 Friedel pairs
;
_refine_ls_abs_structure_Flack     0.2(2)
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mg Mg1 0.50115(7) 0.33721(3) 0.02635(11) 0.01327(16) Uani d . 1 1 . .
    O O1 0.60271(17) 0.41205(8) 0.0317(3) 0.0241(4) Uani d D 1 1 . .
    O O2 0.49109(18) 0.34510(7) -0.2600(2) 0.0188(4) Uani d D 1 1 . .
    O O3 0.53430(19) 0.32912(9) 0.2999(3) 0.0235(4) Uani d D 1 1 . .
    N N1A 0.18005(17) 0.21526(8) 0.0248(3) 0.0161(4) Uani d . 1 1 . .
    N N2A 0.28684(19) 0.18243(9) 0.0575(4) 0.0233(5) Uani d . 1 1 . .
    N N3A 0.39155(19) 0.21302(9) 0.0647(3) 0.0239(5) Uani d . 1 1 . .
    N N4A 0.36058(18) 0.26780(8) 0.0351(3) 0.0167(4) Uani d . 1 1 . .
    N N5A 0.15612(18) 0.31376(8) -0.0190(4) 0.0228(5) Uani d D 1 1 . .
    N N6A 0.10960(19) 0.40934(9) 0.0424(4) 0.0228(5) Uani d . 1 1 . .
    N N7A 0.1858(2) 0.45318(9) 0.0927(3) 0.0228(5) Uani d . 1 1 . .
    N N8A 0.3079(2) 0.43770(9) 0.1063(3) 0.0206(5) Uani d . 1 1 . .
    N N9A 0.31781(18) 0.38264(8) 0.0622(3) 0.0167(4) Uani d . 1 1 . .
    C C1A 0.2302(2) 0.26725(9) 0.0127(3) 0.0140(5) Uani d . 1 1 . .
    C C2A 0.1946(2) 0.36724(10) 0.0268(4) 0.0155(5) Uani d . 1 1 . .
    Mg Mg2 0.36180(7) 0.06491(3) 0.47667(12) 0.01347(17) Uani d . 1 1 . .
    O O4 0.3591(2) 0.05454(8) 0.7615(3) 0.0219(4) Uani d D 1 1 . .
    O O5 0.16181(16) 0.07350(8) 0.4703(3) 0.0256(4) Uani d D 1 1 . .
    O O6 0.3704(2) 0.07773(8) 0.1950(3) 0.0247(4) Uani d D 1 1 . .
    N N1 0.38571(18) 0.15305(8) 0.5283(3) 0.0174(4) Uani d . 1 1 . .
    N N2 0.2826(2) 0.18799(9) 0.5576(3) 0.0230(5) Uani d . 1 1 . .
    N N3 0.3233(2) 0.23947(9) 0.5636(3) 0.0246(5) Uani d . 1 1 . .
    N N4 0.4560(2) 0.24092(8) 0.5390(3) 0.0232(5) Uani d . 1 1 . .
    N N5 0.61595(19) 0.16979(8) 0.4865(3) 0.0231(5) Uani d D 1 1 . .
    N N6 0.7749(2) 0.10230(9) 0.4039(3) 0.0188(5) Uani d . 1 1 . .
    N N7 0.7755(2) 0.04602(9) 0.3911(3) 0.0198(5) Uani d . 1 1 . .
    N N8 0.66009(18) 0.02641(8) 0.4340(3) 0.0155(4) Uani d . 1 1 . .
    N N9 0.57751(18) 0.06955(8) 0.4760(3) 0.0146(4) Uani d . 1 1 . .
    C C1 0.4894(2) 0.18680(9) 0.5171(3) 0.0151(5) Uani d . 1 1 . .
    C C2 0.6524(2) 0.11508(9) 0.4560(4) 0.0151(5) Uani d . 1 1 . .
    O O1W 0.5000 0.5000 -0.1771(4) 0.0264(6) Uani d SD 1 2 . .
    O O2W 0.5000 0.5000 0.3335(4) 0.0251(6) Uani d SD 1 2 . .
    H H1W 0.442(3) 0.4914(14) -0.251(4) 0.037(10) Uiso d D 1 1 . .
    H H2W 0.451(3) 0.4814(13) 0.261(4) 0.045(11) Uiso d D 1 1 . .
    H H5A 0.0746(17) 0.3114(11) -0.042(4) 0.022(7) Uiso d D 1 1 . .
    H H42 0.352(3) 0.0217(8) 0.814(4) 0.032(9) Uiso d D 1 1 . .
    H H31 0.498(3) 0.3021(10) 0.353(4) 0.027(8) Uiso d D 1 1 . .
    H H22 0.499(3) 0.3145(9) -0.310(4) 0.031(9) Uiso d D 1 1 . .
    H H12 0.579(3) 0.4397(11) -0.037(4) 0.045(10) Uiso d D 1 1 . .
    H H51 0.111(3) 0.0499(12) 0.526(5) 0.061(12) Uiso d D 1 1 . .
    H H21 0.419(2) 0.3609(12) -0.305(4) 0.036(9) Uiso d D 1 1 . .
    H H62 0.443(3) 0.0713(16) 0.142(5) 0.064(13) Uiso d D 1 1 . .
    H H11 0.670(3) 0.4210(15) 0.092(5) 0.054(12) Uiso d D 1 1 . .
    H H41 0.421(3) 0.0699(12) 0.817(5) 0.060(13) Uiso d D 1 1 . .
    H H32 0.611(2) 0.3349(15) 0.342(5) 0.058(12) Uiso d D 1 1 . .
    H H5 0.673(2) 0.1932(10) 0.457(4) 0.028(8) Uiso d D 1 1 . .
    H H52 0.115(3) 0.0953(11) 0.411(4) 0.037(10) Uiso d D 1 1 . .
    H H61 0.338(3) 0.1054(10) 0.150(5) 0.042(11) Uiso d D 1 1 . .
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'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
    Mg1 O3 . 2.030(2) ?
    Mg1 O1 . 2.0686(19) ?
    Mg1 O2 . 2.096(2) ?
    Mg1 N9A . 2.178(2) ?
    Mg1 N4A . 2.194(2) ?
    Mg1 N1A 3 2.245(2) ?
    O1 H12 . 0.865(18) ?
    O1 H11 . 0.842(19) ?
    O2 H22 . 0.823(17) ?
    O2 H21 . 0.888(18) ?
    O3 H31 . 0.840(17) ?
    O3 H32 . 0.849(18) ?
    N1A C1A . 1.347(3) ?
    N1A N2A . 1.363(3) ?
    N1A Mg1 3_455 2.245(2) ?
    N2A N3A . 1.295(3) ?
    N3A N4A . 1.365(3) ?
    N4A C1A . 1.339(3) ?
    N5A C1A . 1.364(3) ?
    N5A C2A . 1.379(3) ?
    N5A H5A . 0.849(17) ?
    N6A C2A . 1.333(3) ?
    N6A N7A . 1.355(3) ?
    N7A N8A . 1.303(3) ?
    N8A N9A . 1.360(3) ?
    N1A C1A . 1.347(3) ?
    N1A N2A . 1.363(3) ?
    Mg2 O6 . 2.076(3) ?
    Mg2 O4 . 2.090(3) ?
    Mg2 N1 . 2.156(2) ?
    Mg2 N9 . 2.202(2) ?
    Mg2 N8 2_655 2.218(2) ?
    O4 H42 . 0.877(17) ?
    O4 H41 . 0.838(18) ?
    O5 H51 . 0.865(17) ?
    O5 H52 . 0.827(17) ?
    O6 H62 . 0.853(19) ?
    O6 H61 . 0.808(18) ?
    N1 C1 . 1.332(3) ?
    N1 N2 . 1.360(3) ?
    N2 N3 . 1.301(3) ?
    N3 N4 . 1.364(3) ?
    N4 C1 . 1.348(3) ?
    N5 C1 . 1.371(3) ?
    N5 C2 . 1.379(3) ?
    N5 H5 . 0.837(17) ?
    N6 C2 . 1.340(3) ?
    N6 N7 . 1.349(3) ?
    N7 N8 . 1.305(3) ?
    N8 N9 . 1.367(3) ?
    N8 Mg2 2_655 2.218(2) ?
    N9 C2 . 1.338(3) ?
    O1W H1W . 0.827(17) ?
    O2W H2W . 0.854(18) ?
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
    O3 Mg1 O1 . . 88.89(9) ?
    O3 Mg1 O2 . . 173.21(9) ?
    O1 Mg1 O2 . . 88.02(8) ?
    O3 Mg1 N9A . . 94.16(9) ?
    O1 Mg1 N9A . . 89.72(8) ?
    O2 Mg1 N9A . . 91.86(8) ?
    O3 Mg1 N4A . . 90.46(8) ?
    O1 Mg1 N4A . . 168.90(8) ?
    O2 Mg1 N4A . . 93.73(8) ?
    N9A Mg1 N4A . . 79.27(8) ?
    O3 Mg1 N1A . 3 88.54(9) ?
    O1 Mg1 N1A . 3 94.63(8) ?
    O2 Mg1 N1A . 3 85.69(8) ?
    N9A Mg1 N1A . 3 174.93(8) ?
    N4A Mg1 N1A . 3 96.43(8) ?
    Mg1 O1 H12 . . 121(2) ?
    Mg1 O1 H11 . . 129(3) ?
    H12 O1 H11 . . 110(3) ?
    Mg1 O2 H22 . . 111(2) ?
    Mg1 O2 H21 . . 117(2) ?
    H22 O2 H21 . . 107(3) ?
    Mg1 O3 H31 . . 117(2) ?
    Mg1 O3 H32 . . 119(3) ?
    H31 O3 H32 . . 111(3) ?
    C1A N1A N2A . . 103.90(18) ?
    C1A N1A Mg1 . 3_455 144.43(15) ?
    N2A N1A Mg1 . 3_455 110.81(14) ?
    N3A N2A N1A . . 109.85(19) ?
    N2A N3A N4A . . 110.21(18) ?
    C1A N4A N3A . . 103.85(18) ?
    C1A N4A Mg1 . . 130.69(16) ?
    N3A N4A Mg1 . . 125.45(14) ?
    C1A N5A C2A . . 123.92(19) ?
    C1A N5A H5A . . 121.3(19) ?
    C2A N5A H5A . . 112.9(19) ?
    C2A N6A N7A . . 103.62(19) ?
    N8A N7A N6A . . 110.4(2) ?
    N7A N8A N9A . . 109.17(19) ?
    C2A N9A N8A . . 104.09(19) ?
    C2A N9A Mg1 . . 130.30(17) ?
    N8A N9A Mg1 . . 125.14(15) ?
    N4A C1A N1A . . 112.19(19) ?
    N4A C1A N5A . . 124.2(2) ?
    N1A C1A N5A . . 123.62(19) ?
    N6A C2A N9A . . 112.7(2) ?
    N6A C2A N5A . . 122.5(2) ?
    N9A C2A N5A . . 124.8(2) ?
    O5 Mg2 O6 . . 90.27(9) ?
    O5 Mg2 O4 . . 91.22(9) ?
    O6 Mg2 O4 . . 177.63(9) ?
    O5 Mg2 N1 . . 91.05(8) ?
    O6 Mg2 N1 . . 91.33(9) ?
    O4 Mg2 N1 . . 86.81(8) ?
    O5 Mg2 N9 . . 171.23(8) ?
    O6 Mg2 N9 . . 87.04(9) ?
    O4 Mg2 N9 . . 91.21(9) ?
    N1 Mg2 N9 . . 80.68(7) ?
    O5 Mg2 N8 . 2_655 89.74(8) ?
    O6 Mg2 N8 . 2_655 90.66(8) ?
    O4 Mg2 N8 . 2_655 91.19(8) ?
    N1 Mg2 N8 . 2_655 177.86(9) ?
    N9 Mg2 N8 . 2_655 98.62(7) ?
    Mg2 O4 H42 . . 122.7(19) ?
    Mg2 O4 H41 . . 115(3) ?
    H42 O4 H41 . . 104(2) ?
    Mg2 O5 H51 . . 121(2) ?
    Mg2 O5 H52 . . 130(2) ?
    H51 O5 H52 . . 109(2) ?
    Mg2 O6 H62 . . 117(3) ?
    Mg2 O6 H61 . . 120(3) ?
    H62 O6 H61 . . 109(4) ?
    C1 N1 N2 . . 104.49(18) ?
    C1 N1 Mg2 . . 132.20(15) ?
    N2 N1 Mg2 . . 122.76(15) ?
    N3 N2 N1 . . 109.91(19) ?
    N2 N3 N4 . . 109.64(19) ?
    C1 N4 N3 . . 103.96(19) ?
    C1 N5 C2 . . 124.15(19) ?
    C1 N5 H5 . . 120.0(19) ?
    C2 N5 H5 . . 114(2) ?
    C2 N6 N7 . . 104.58(19) ?
    N8 N7 N6 . . 109.75(19) ?
    N7 N8 N9 . . 109.72(18) ?
    N7 N8 Mg2 . 2_655 118.59(15) ?
    N9 N8 Mg2 . 2_655 130.60(15) ?
    C2 N9 N8 . . 103.84(18) ?
    C2 N9 Mg2 . . 127.66(16) ?
    N8 N9 Mg2 . . 125.27(15) ?
    N1 C1 N4 . . 112.0(2) ?
    N1 C1 N5 . . 125.2(2) ?
    N4 C1 N5 . . 122.8(2) ?
    N9 C2 N6 . . 112.1(2) ?
    N9 C2 N5 . . 127.0(2) ?
    N6 C2 N5 . . 120.9(2) ?
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
    C1A N1A N2A N3A . . . . 0.3(3) ?
    Mg1 N1A N2A N3A 3_455 . . . 172.36(18) ?
    N1A N2A N3A N4A . . . . -0.7(3) ?
    N2A N3A N4A C1A . . . . 0.9(3) ?
    N2A N3A N4A Mg1 . . . . -178.56(17) ?
    O3 Mg1 N4A C1A . . . . 111.6(2) ?
    O1 Mg1 N4A C1A . . . . 25.0(6) ?
    O2 Mg1 N4A C1A . . . . -73.8(2) ?
    N9A Mg1 N4A C1A . . . . 17.4(2) ?
    N1A Mg1 N4A C1A 3 . . . -159.9(2) ?
    O3 Mg1 N4A N3A . . . . -69.2(2) ?
    O1 Mg1 N4A N3A . . . . -155.8(4) ?
    O2 Mg1 N4A N3A . . . . 105.5(2) ?
    N9A Mg1 N4A N3A . . . . -163.3(2) ?
    N1A Mg1 N4A N3A 3 . . . 19.4(2) ?
    C2A N6A N7A N8A . . . . -0.2(3) ?
    N6A N7A N8A N9A . . . . 1.0(3) ?
    N7A N8A N9A C2A . . . . -1.4(3) ?
    N7A N8A N9A Mg1 . . . . 171.49(16) ?
    O3 Mg1 N9A C2A . . . . -111.0(2) ?
    O1 Mg1 N9A C2A . . . . 160.1(2) ?
    O2 Mg1 N9A C2A . . . . 72.1(2) ?
    N4A Mg1 N9A C2A . . . . -21.4(2) ?
    O3 Mg1 N9A N8A . . . . 78.1(2) ?
    O1 Mg1 N9A N8A . . . . -10.8(2) ?
    O2 Mg1 N9A N8A . . . . -98.8(2) ?
    N3A N4A C1A N1A . . . . -0.7(3) ?
    Mg1 N4A C1A N1A . . . . 178.68(17) ?
    N3A N4A C1A N5A . . . . 179.4(2) ?
    Mg1 N4A C1A N5A . . . . -1.2(4) ?
    N2A N1A C1A N4A . . . . 0.3(3) ?
    Mg1 N1A C1A N4A 3_455 . . . -166.9(2) ?
    N2A N1A C1A N5A . . . . -179.8(3) ?
    Mg1 N1A C1A N5A 3_455 . . . 13.0(5) ?
    C2A N5A C1A N4A . . . . -22.4(4) ?
    C2A N5A C1A N1A . . . . 157.7(2) ?
    N7A N6A C2A N9A . . . . -0.7(3) ?
    N7A N6A C2A N5A . . . . 178.6(2) ?
    N8A N9A C2A N6A . . . . 1.3(3) ?
    Mg1 N9A C2A N6A . . . . -171.06(18) ?
    N8A N9A C2A N5A . . . . -178.0(2) ?
    Mg1 N9A C2A N5A . . . . 9.7(4) ?
    C1A N5A C2A N6A . . . . -160.9(3) ?
    C1A N5A C2A N9A . . . . 18.3(4) ?
    O5 Mg2 N1 C1 . . . . -164.7(2) ?
    O6 Mg2 N1 C1 . . . . -74.4(2) ?
    O4 Mg2 N1 C1 . . . . 104.1(2) ?
    N9 Mg2 N1 C1 . . . . 12.4(2) ?
    O5 Mg2 N1 N2 . . . . 5.4(2) ?
    O6 Mg2 N1 N2 . . . . 95.7(2) ?
    O4 Mg2 N1 N2 . . . . -85.7(2) ?
    N9 Mg2 N1 N2 . . . . -177.5(2) ?
    C1 N1 N2 N3 . . . . -0.1(3) ?
    Mg2 N1 N2 N3 . . . . -172.58(18) ?
    N1 N2 N3 N4 . . . . -0.2(3) ?
    N2 N3 N4 C1 . . . . 0.4(3) ?
    C2 N6 N7 N8 . . . . -0.3(3) ?
    N6 N7 N8 N9 . . . . 0.4(3) ?
    N6 N7 N8 Mg2 . . . 2_655 -168.87(15) ?
    N7 N8 N9 C2 . . . . -0.4(3) ?
    Mg2 N8 N9 C2 2_655 . . . 167.20(18) ?
    N7 N8 N9 Mg2 . . . . 160.51(17) ?
    Mg2 N8 N9 Mg2 2_655 . . . -31.9(3) ?
    O6 Mg2 N9 C2 . . . . 73.8(2) ?
    O4 Mg2 N9 C2 . . . . -104.6(2) ?
    N1 Mg2 N9 C2 . . . . -18.1(2) ?
    N8 Mg2 N9 C2 2_655 . . . 164.0(2) ?
    O6 Mg2 N9 N8 . . . . -82.6(2) ?
    O4 Mg2 N9 N8 . . . . 99.05(19) ?
    N1 Mg2 N9 N8 . . . . -174.4(2) ?
    N8 Mg2 N9 N8 2_655 . . . 7.66(18) ?
    N2 N1 C1 N4 . . . . 0.4(3) ?
    Mg2 N1 C1 N4 . . . . 171.81(18) ?
    N2 N1 C1 N5 . . . . -179.5(2) ?
    Mg2 N1 C1 N5 . . . . -8.0(4) ?
    N3 N4 C1 N1 . . . . -0.5(3) ?
    N3 N4 C1 N5 . . . . 179.4(2) ?
    C2 N5 C1 N1 . . . . 2.7(4) ?
    C2 N5 C1 N4 . . . . -177.1(3) ?
    N8 N9 C2 N6 . . . . 0.2(3) ?
    Mg2 N9 C2 N6 . . . . -160.06(18) ?
    N8 N9 C2 N5 . . . . -178.4(2) ?
    Mg2 N9 C2 N5 . . . . 21.4(4) ?
    N7 N6 C2 N9 . . . . 0.0(3) ?
    N7 N6 C2 N5 . . . . 178.7(2) ?
    C1 N5 C2 N9 . . . . -10.2(4) ?
    C1 N5 C2 N6 . . . . 171.4(2) ?
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
    O1W H1W N7 3_455 0.83(3) 2.17(3) 2.980(3) 166(3)
    O2W H2W N8A ? 0.85(3) 2.12(3) 2.966(3) 172(3)
    N5 H5 N3 3_556 0.84(2) 2.23(2) 3.052(4) 169(3)
    N5A H5A N3A 3_455 0.85(2) 1.962(19) 2.793(3) 165(3)
    O1 H11 O4 3_556 0.84(3) 2.28(3) 3.121(4) 177(3)
    O1 H12 O1W ? 0.86(3) 1.94(3) 2.799(3) 172(3)
    O2 H21 N6 3_455 0.89(2) 1.86(2) 2.746(3) 176(2)
    O2 H22 N4 1_554 0.82(2) 2.12(2) 2.913(3) 162(3)
    O3 H31 N4 ? 0.84(3) 2.04(3) 2.850(4) 162(3)
    O3 H32 N2 3_556 0.85(2) 1.97(2) 2.766(3) 155(3)
    O4 H41 N6A 3_556 0.84(3) 2.23(3) 3.051(4) 166(3)
    O4 H42 N7A 4_546 0.88(2) 1.82(2) 2.687(3) 172(3)
    O5 H51 O2W 3_456 0.87(3) 1.94(3) 2.803(3) 176(3)
    O5 H52 O2 3_455 0.83(3) 2.20(3) 3.028(3) 178(4)
    O6 H61 N2A ? 0.81(3) 2.03(3) 2.829(4) 169(3)
    O6 H62 N6A 3_555 0.85(3) 2.21(3) 3.005(4) 155(4)
data_II
_database_code_depnum_ccdc_archive     'CCDC 1048271'
_chemical_name_systematic
                        'Bis[5-(pyrazin-2-yl)tetrazolate] hexaaquamagnesium(II)'
_chemical_name_common     ?
_chemical_formula_moiety     '2(C5 H3 N6 +), H12 Mg O6 2-'
_chemical_formula_sum     'C10 H18 Mg N12 O6 '
_chemical_formula_structural     'C10 H18 Mg N12 O6 '
_chemical_formula_iupac     '(C5 H3 N6) [Mg (H2 O)6]'
_chemical_formula_weight     426.67
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1 '
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.868(2)
_cell_length_b     8.268(3)
_cell_length_c     8.608(2)
_cell_angle_alpha     63.59(2)
_cell_angle_beta     68.56(3)
_cell_angle_gamma     80.47(2)
_cell_volume     466.8(3)
_cell_formula_units_Z     1
_cell_measurement_temperature     100(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     1.518
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     222
_exptl_absorpt_coefficient_mu     0.155
_exptl_absorpt_correction_type     none
_diffrn_ambient_temperature     100(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     'Bruker APEX-II'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2759
_diffrn_reflns_av_R_equivalents     0.0000
_diffrn_reflns_theta_min     2.75
_diffrn_reflns_theta_max     30.00
_diffrn_reflns_theta_full     30.00
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     12
_reflns_number_total     2759
_reflns_number_gt     2163
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0752
_refine_ls_R_factor_gt     0.0516
_refine_ls_wR_factor_ref     0.1124
_refine_ls_goodness_of_fit_ref     1.139
_refine_ls_restrained_S_all     1.138
_refine_ls_number_reflns     2759
_refine_ls_number_parameters     157
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0205P)²+0.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0
_refine_diff_density_max     0.298
_refine_diff_density_min     -0.199
_refine_ls_extinction_method     none
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_structure_solution
;
SIR92 (Altomare et al.,  1994)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windoes (Farrugia, 2012)
;
_computing_publication_material
;
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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mg Mg1 0.5000 0.0000 -0.5000 0.0329(2) Uani d S 1 2 . .
    O O1 0.4497(2) 0.0126(2) -0.2498(2) 0.0439(4) Uani d D 1 1 . .
    O O2 0.24537(19) -0.1082(2) -0.3994(2) 0.0419(4) Uani d D 1 1 . .
    O O3 0.3854(2) 0.2616(2) -0.6021(2) 0.0418(4) Uani d D 1 1 . .
    N N6B -0.2113(2) 0.1967(3) -0.1037(2) 0.0427(4) Uani d . 1 1 . .
    N N1A 0.0405(2) 0.2387(2) 0.0579(2) 0.0384(4) Uani d . 1 1 . .
    N N4B -0.1302(2) 0.2159(3) -0.3839(2) 0.0425(4) Uani d . 1 1 . .
    N N3B 0.0150(2) 0.2725(3) -0.3718(2) 0.0387(4) Uani d . 1 1 . .
    C C4 0.0813(2) 0.3041(3) -0.1259(2) 0.0310(4) Uani d . 1 1 . .
    C C3 0.2368(3) 0.4119(3) -0.2464(3) 0.0367(4) Uani d . 1 1 . .
    H H3 0.2581 0.4608 -0.3722 0.044 Uiso calc R 1 1 . .
    N N2A 0.3558(2) 0.4467(2) -0.1859(3) 0.0410(4) Uani d . 1 1 . .
    C C5 -0.0388(2) 0.2587(3) -0.1991(2) 0.0317(4) Uani d . 1 1 . .
    N N5B -0.2646(2) 0.1713(3) -0.2246(3) 0.0451(5) Uani d . 1 1 . .
    C C1 0.1606(3) 0.2737(3) 0.1177(3) 0.0484(6) Uani d . 1 1 . .
    H H1 0.1373 0.2294 0.2435 0.058 Uiso calc R 1 1 . .
    C C2 0.3179(3) 0.3737(3) -0.0027(3) 0.0474(6) Uani d . 1 1 . .
    H H2 0.3992 0.3906 0.0446 0.057 Uiso calc R 1 1 . .
    H H11W 0.515(4) 0.043(4) -0.212(4) 0.079(10) Uiso d D 1 1 . .
    H H21W 0.201(4) -0.137(4) -0.460(3) 0.074(10) Uiso d D 1 1 . .
    H H12W 0.390(4) -0.054(4) -0.144(3) 0.077(10) Uiso d D 1 1 . .
    H H32W 0.276(3) 0.286(4) -0.541(4) 0.069(9) Uiso d D 1 1 . .
    H H22W 0.173(3) -0.135(4) -0.290(3) 0.069(9) Uiso d D 1 1 . .
    H H31W 0.447(3) 0.361(3) -0.653(4) 0.078(10) Uiso d D 1 1 . .
_geom_special_details
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell s.u.'s are taken into
account individually in the estimation of s.u.'s in distances, angles and
torsion angles; correlations between s.u.'s in cell parameters are only used
when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'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
    Mg1 O2 2_654 2.0496(13) ?
    Mg1 O2 . 2.0496(13) ?
    Mg1 O1 2_654 2.0900(14) ?
    Mg1 O1 . 2.0900(14) ?
    Mg1 O3 . 2.1231(16) ?
    Mg1 O3 2_654 2.1231(16) ?
    O1 H11W . 0.821(18) ?
    O1 H12W . 0.827(17) ?
    O2 H21W . 0.845(17) ?
    O2 H22W . 0.851(17) ?
    O3 H32W . 0.876(17) ?
    O3 H31W . 0.870(17) ?
    N6B C5 . 1.349(2) ?
    N6B N5B . 1.359(2) ?
    N1A C1 . 1.348(3) ?
    N1A C4 . 1.351(2) ?
    N4B N5B . 1.325(2) ?
    N4B N3B . 1.357(2) ?
    N3B C5 . 1.344(2) ?
    C4 C3 . 1.406(2) ?
    C4 C5 . 1.482(3) ?
    C3 N2A . 1.345(3) ?
    C3 H3 . 0.9300 ?
    N2A C2 . 1.345(3) ?
    C1 C2 . 1.389(3) ?
    C1 H1 . 0.9300 ?
    C2 H2 . 0.9300 ?
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
    O2 Mg1 O2 2_654 . 180.00(10) ?
    O2 Mg1 O1 2_654 2_654 89.08(6) ?
    O2 Mg1 O1 . 2_654 90.92(6) ?
    O2 Mg1 O1 2_654 . 90.92(6) ?
    O2 Mg1 O1 . . 89.08(6) ?
    O1 Mg1 O1 2_654 . 180.0 ?
    O2 Mg1 O3 2_654 . 90.89(6) ?
    O2 Mg1 O3 . . 89.11(6) ?
    O1 Mg1 O3 2_654 . 89.77(7) ?
    O1 Mg1 O3 . . 90.23(7) ?
    O2 Mg1 O3 2_654 2_654 89.11(6) ?
    O2 Mg1 O3 . 2_654 90.89(6) ?
    O1 Mg1 O3 2_654 2_654 90.23(7) ?
    O1 Mg1 O3 . 2_654 89.77(7) ?
    O3 Mg1 O3 . 2_654 180.0 ?
    Mg1 O1 H11W . . 131(2) ?
    Mg1 O1 H12W . . 131(2) ?
    H11W O1 H12W . . 91.2(18) ?
    Mg1 O2 H21W . . 124.1(19) ?
    Mg1 O2 H22W . . 124.3(18) ?
    H21W O2 H22W . . 111(2) ?
    Mg1 O3 H32W . . 120.6(19) ?
    Mg1 O3 H31W . . 123(2) ?
    H32W O3 H31W . . 105(2) ?
    C5 N6B N5B . . 104.40(16) ?
    C1 N1A C4 . . 116.77(16) ?
    N5B N4B N3B . . 109.11(16) ?
    C5 N3B N4B . . 105.00(15) ?
    N1A C4 C3 . . 120.56(17) ?
    N1A C4 C5 . . 119.06(15) ?
    C3 C4 C5 . . 120.37(17) ?
    N2A C3 C4 . . 122.29(18) ?
    N2A C3 H3 . . 118.9 ?
    C4 C3 H3 . . 118.9 ?
    C3 N2A C2 . . 116.44(17) ?
    N3B C5 N6B . . 111.72(16) ?
    N3B C5 C4 . . 122.89(16) ?
    N6B C5 C4 . . 125.38(17) ?
    N4B N5B N6B . . 109.77(16) ?
    N1A C1 C2 . . 122.1(2) ?
    N1A C1 H1 . . 119.0 ?
    C2 C1 H1 . . 119.0 ?
    N2A C2 C1 . . 121.7(2) ?
    N2A C2 H2 . . 119.1 ?
    C1 C2 H2 . . 119.1 ?
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
    N5B N4B N3B C5 . . . . 0.3(2) ?
    C1 N1A C4 C3 . . . . -3.6(3) ?
    C1 N1A C4 C5 . . . . 175.6(2) ?
    N1A C4 C3 N2A . . . . 3.6(3) ?
    C5 C4 C3 N2A . . . . -175.64(19) ?
    C4 C3 N2A C2 . . . . -0.4(3) ?
    N4B N3B C5 N6B . . . . -0.2(2) ?
    N4B N3B C5 C4 . . . . 178.75(18) ?
    N5B N6B C5 N3B . . . . 0.1(2) ?
    N5B N6B C5 C4 . . . . -178.85(19) ?
    N1A C4 C5 N3B . . . . -160.71(19) ?
    C3 C4 C5 N3B . . . . 18.5(3) ?
    N1A C4 C5 N6B . . . . 18.1(3) ?
    C3 C4 C5 N6B . . . . -162.7(2) ?
    N3B N4B N5B N6B . . . . -0.2(3) ?
    C5 N6B N5B N4B . . . . 0.1(3) ?
    C4 N1A C1 C2 . . . . 0.7(4) ?
    C3 N2A C2 C1 . . . . -2.5(4) ?
    N1A C1 C2 N2A . . . . 2.4(4) ?
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 H11W N5B 1_655 0.82(3) 2.12(3) 2.900(3) 158(3)
    O1 H12W N6B 2_555 0.83(2) 2.01(2) 2.827(2) 171(3)
    O2 H21W N4B 2_554 0.85(3) 2.00(3) 2.842(3) 172(3)
    O2 H22W N1A 2_555 0.85(2) 2.01(2) 2.831(2) 161(3)
    O3 H31W N2A 2_664 0.87(3) 2.04(3) 2.879(3) 163(3)
    O3 H32W N3B ? 0.87(3) 2.02(3) 2.877(2) 165(3)
