#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/00/7020063.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7020063
loop_
_publ_author_name
'Fischer, Niko'
'Hüll, Katharina'
'Klapötke, Thomas M'
'Stierstorfer, Jörg'
'Laus, Gerhard'
'Hummel, Michael'
'Froschauer, Carmen'
'Wurst, Klaus'
'Schottenberger, Herwig'
_publ_section_title
;
 5,5'-Azoxytetrazolates - a new nitrogen-rich dianion and its comparison
 to 5,5'-azotetrazolate.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11201
_journal_page_last               11211
_journal_paper_doi               10.1039/c2dt31217d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C2 H10 Ba N10 O6'
_chemical_formula_sum            'C2 H10 Ba N10 O6'
_chemical_formula_weight         407.54
_chemical_name_common            'barium 5,5-azoxybistetrazolate pentahydrate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 101.949(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.7898(3)
_cell_length_b                   14.9314(7)
_cell_length_c                   7.0531(3)
_cell_measurement_reflns_used    6019
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1
_cell_volume                     596.53(5)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3780
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.376
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0032P)²+0.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                1177
_reflns_number_total             1212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31217d.txt
_cod_data_source_block           s234
_cod_original_sg_symbol_Hall     '-P 2yb '
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7020063
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.18813(3) 0.2500 0.18753(3) 0.02548(8) Uani 1 2 d S
C1 C 0.2884(4) 0.51313(16) 0.1473(4) 0.0272(5) Uani 1 1 d .
N1 N 0.3850(3) 0.43322(14) 0.1949(3) 0.0304(5) Uani 1 1 d .
N2 N 0.5988(4) 0.45359(16) 0.3002(3) 0.0363(5) Uani 1 1 d .
N3 N 0.6255(4) 0.54067(17) 0.3107(4) 0.0427(6) Uani 1 1 d .
N4 N 0.4294(4) 0.58111(15) 0.2151(4) 0.0400(6) Uani 1 1 d .
N5 N 0.0634(3) 0.53317(13) 0.0325(3) 0.0285(4) Uani 1 1 d .
O1 O 0.0321(7) 0.6114(3) 0.0219(7) 0.0548(12) Uani 0.50 1 d P
O2 O 0.0173(3) 0.35765(14) 0.4485(3) 0.0439(5) Uani 1 1 d D
H2A H 0.114(5) 0.395(2) 0.506(5) 0.064(11) Uiso 1 1 d D
H2B H -0.112(4) 0.384(2) 0.413(6) 0.081(14) Uiso 1 1 d D
O3 O -0.3576(5) 0.2500 0.0505(4) 0.0353(6) Uani 1 2 d SD
H3 H -0.369(6) 0.2934(17) -0.026(4) 0.056(10) Uiso 1 1 d D
O4 O 0.5270(5) 0.2500 0.5219(5) 0.0457(7) Uani 1 2 d SD
H4 H 0.577(7) 0.295(2) 0.589(6) 0.096(16) Uiso 1 1 d D
O5 O 0.0812(9) 0.2500 -0.2052(6) 0.0845(13) Uani 1 2 d SD
H5 H 0.073(11) 0.294(3) -0.277(7) 0.14(2) Uiso 1 1 d D
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'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ba1 O1 99.87(18) 2_545 3_565
O1 Ba1 O5 57.28(12) 2_545 .
O1 Ba1 O5 57.28(12) 3_565 .
O1 Ba1 O4 130.05(9) 2_545 .
O1 Ba1 O4 130.05(9) 3_565 .
O5 Ba1 O4 148.40(13) . .
O1 Ba1 O2 127.81(11) 2_545 .
O1 Ba1 O2 74.14(12) 3_565 .
O5 Ba1 O2 129.82(9) . .
O4 Ba1 O2 73.67(7) . .
O1 Ba1 O2 74.14(12) 2_545 4_565
O1 Ba1 O2 127.81(11) 3_565 4_565
O5 Ba1 O2 129.82(9) . 4_565
O4 Ba1 O2 73.67(7) . 4_565
O2 Ba1 O2 70.77(9) . 4_565
O1 Ba1 N1 148.57(11) 2_545 .
O1 Ba1 N1 55.85(10) 3_565 .
O5 Ba1 N1 91.35(6) . .
O4 Ba1 N1 77.30(5) . .
O2 Ba1 N1 69.01(6) . .
O2 Ba1 N1 135.42(6) 4_565 .
O1 Ba1 N1 55.85(10) 2_545 4_565
O1 Ba1 N1 148.57(11) 3_565 4_565
O5 Ba1 N1 91.35(6) . 4_565
O4 Ba1 N1 77.30(5) . 4_565
O2 Ba1 N1 135.42(6) . 4_565
O2 Ba1 N1 69.01(6) 4_565 4_565
N1 Ba1 N1 135.11(8) . 4_565
O1 Ba1 O3 99.83(11) 2_545 1_655
O1 Ba1 O3 99.83(11) 3_565 1_655
O5 Ba1 O3 72.49(12) . 1_655
O4 Ba1 O3 75.91(9) . 1_655
O2 Ba1 O3 132.36(5) . 1_655
O2 Ba1 O3 132.36(5) 4_565 1_655
N1 Ba1 O3 69.13(4) . 1_655
N1 Ba1 O3 69.13(4) 4_565 1_655
O1 Ba1 O3 59.71(10) 2_545 .
O1 Ba1 O3 59.71(10) 3_565 .
O5 Ba1 O3 71.31(12) . .
O4 Ba1 O3 140.29(9) . .
O2 Ba1 O3 74.18(6) . .
O2 Ba1 O3 74.18(6) 4_565 .
N1 Ba1 O3 111.62(4) . .
N1 Ba1 O3 111.62(4) 4_565 .
O3 Ba1 O3 143.80(10) 1_655 .
N4 C1 N1 113.6(2) . .
N4 C1 N5 117.9(2) . .
N1 C1 N5 128.5(2) . .
C1 N1 N2 103.2(2) . .
C1 N1 Ba1 133.17(15) . .
N2 N1 Ba1 121.85(16) . .
N3 N2 N1 110.0(2) . .
N2 N3 N4 110.0(2) . .
C1 N4 N3 103.3(2) . .
O1 N5 N5 133.1(3) . 3_565
O1 N5 C1 110.8(3) . .
N5 N5 C1 116.1(3) 3_565 .
N5 O1 Ba1 147.1(3) . 3_565
H2B O2 H2A 107(4) . .
H2B O2 Ba1 120(3) . .
H2A O2 Ba1 115(2) . .
H3 O3 Ba1 105(2) . 1_455
H3 O3 Ba1 98(2) . .
Ba1 O3 Ba1 143.80(10) 1_455 .
H4 O4 Ba1 126(3) . .
H5 O5 Ba1 127(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O5 2.710(4) .
Ba1 O4 2.737(3) .
Ba1 O2 2.776(2) .
Ba1 O2 2.776(2) 4_565
Ba1 N1 2.960(2) .
Ba1 O3 3.107(3) .
C1 N4 1.328(3) .
C1 N1 1.331(3) .
C1 N5 1.416(3) .
N1 N2 1.340(3) .
N2 N3 1.310(3) .
N3 N4 1.339(3) .
N5 O1 1.183(4) .
N5 N5 1.262(4) 3_565
O1 Ba1 2.703(4) 3_565
O2 H2B 0.834(19) .
O2 H2A 0.834(18) .
O3 H3 0.837(18) .
O3 Ba1 2.984(3) 1_455
O4 H4 0.833(19) .
O5 H5 0.83(2) .
