#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/23/4342357.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_4342357
loop_
_publ_author_name
'Li, Fugang'
'Bi, Yangang'
'Zhao, Wenyuan'
'Zhang, Tonglai'
'Zhou, Zunning'
'Yang, Li'
_publ_section_title
;
 Nitrogen-Rich Salts Based on the Energetic
 [Monoaquabis(N,N-bis(1H-tetrazol-5-yl)amine)-zinc(II)] Anion: A Promising
 Design in the Development of New Energetic Materials.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2050
_journal_page_last               2057
_journal_paper_doi               10.1021/ic503021c
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C3 H11 N15 O0.5 Zn0.5'
_chemical_formula_weight         297.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.411(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.613(3)
_cell_length_b                   7.3060(17)
_cell_length_c                   13.188(3)
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.487
_cell_measurement_theta_min      2.788
_cell_volume                     1097.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12732
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0094(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    X,Y,Z,Ueq
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0365
_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/[σ²(Fo²)+(0.0539P)²+0.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                3290
_reflns_number_total             3652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503021c_si_002.cif
_cod_data_source_block           bn2858
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342353--4342357.cif.

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1097.7(5)
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C3 H11 N15 O0.50 Zn0.50'
_cod_database_code               4342357
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
Zn1 Zn 0.5000 0.74713(3) 0.2500 0.01274(9) Uani 1 2 d S
N1 N 0.64243(11) 0.60573(18) 0.25709(10) 0.0143(2) Uani 1 1 d .
N2 N 0.72641(12) 0.5279(2) 0.35134(11) 0.0182(3) Uani 1 1 d .
N3 N 0.81136(11) 0.4703(2) 0.32827(11) 0.0186(3) Uani 1 1 d .
N4 N 0.78767(11) 0.50675(19) 0.21954(12) 0.0175(3) Uani 1 1 d .
N5 N 0.62639(12) 0.6478(2) 0.06995(12) 0.0176(3) Uani 1 1 d .
N6 N 0.46780(12) 0.7927(2) -0.08113(11) 0.0170(3) Uani 1 1 d .
N7 N 0.36530(11) 0.8677(2) -0.09084(11) 0.0183(3) Uani 1 1 d .
N8 N 0.35610(11) 0.8537(2) 0.00333(11) 0.0174(3) Uani 1 1 d .
N9 N 0.45306(11) 0.76621(17) 0.07943(11) 0.0137(2) Uani 1 1 d .
N10 N 0.89791(11) 0.08690(19) 0.35142(12) 0.0169(3) Uani 1 1 d .
N11 N 0.79379(12) -0.0148(2) 0.32166(13) 0.0203(3) Uani 1 1 d .
N12 N 1.09783(11) 0.08343(19) 0.40510(12) 0.0166(3) Uani 1 1 d .
N13 N 1.09698(13) 0.2757(2) 0.40971(14) 0.0184(3) Uani 1 1 d .
N14 N 0.99567(12) -0.1879(2) 0.37581(12) 0.0179(3) Uani 1 1 d .
N15 N 1.10395(14) -0.2801(2) 0.41842(14) 0.0213(3) Uani 1 1 d .
C1 C 0.68321(12) 0.5893(2) 0.17915(12) 0.0135(3) Uani 1 1 d .
C2 C 0.51888(13) 0.73349(19) 0.02439(13) 0.0130(3) Uani 1 1 d .
C3 C 0.99709(12) -0.0054(2) 0.37778(11) 0.0131(3) Uani 1 1 d .
O1 O 0.5000 1.0301(3) 0.2500 0.0317(5) Uani 1 2 d S
H5 H 0.653(2) 0.626(4) 0.030(2) 0.039(7) Uiso 1 1 d .
H10 H 0.900(2) 0.204(3) 0.3530(19) 0.021(5) Uiso 1 1 d .
H11A H 0.7448(19) 0.023(3) 0.253(2) 0.030(6) Uiso 1 1 d .
H11B H 0.762(2) 0.007(3) 0.367(2) 0.032(6) Uiso 1 1 d .
H12 H 1.159(2) 0.021(3) 0.423(2) 0.033(6) Uiso 1 1 d .
H13A H 1.143(2) 0.306(4) 0.470(2) 0.033(7) Uiso 1 1 d .
H13B H 1.121(2) 0.312(3) 0.364(2) 0.028(6) Uiso 1 1 d .
H14 H 0.940(3) -0.239(3) 0.358(3) 0.039(8) Uiso 1 1 d .
H15A H 1.104(2) -0.346(4) 0.366(2) 0.039(7) Uiso 1 1 d .
H15B H 1.108(2) -0.345(4) 0.471(2) 0.048(8) Uiso 1 1 d .
H1 H 0.499(2) 1.100(4) 0.305(2) 0.048(8) Uiso 1 1 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'
Zn Zn 0.2839 1.4301 '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
N1 Zn1 N1 119.13(8) . 2_655
N1 Zn1 O1 120.43(4) . .
N1 Zn1 O1 120.43(4) 2_655 .
N1 Zn1 N9 98.55(5) . 2_655
N1 Zn1 N9 85.38(5) 2_655 2_655
O1 Zn1 N9 86.14(3) . 2_655
N1 Zn1 N9 85.38(5) . .
N1 Zn1 N9 98.55(5) 2_655 .
O1 Zn1 N9 86.14(3) . .
N9 Zn1 N9 172.28(7) 2_655 .
C1 N1 N2 104.98(12) . .
C1 N1 Zn1 129.19(10) . .
N2 N1 Zn1 125.26(10) . .
N3 N2 N1 108.47(12) . .
N2 N3 N4 110.63(12) . .
C1 N4 N3 104.01(12) . .
C1 N5 C2 124.96(13) . .
C1 N5 H5 119(2) . .
C2 N5 H5 116(2) . .
C2 N6 N7 104.11(12) . .
N8 N7 N6 110.47(12) . .
N7 N8 N9 108.69(12) . .
C2 N9 N8 104.71(13) . .
C2 N9 Zn1 128.51(11) . .
N8 N9 Zn1 125.41(10) . .
C3 N10 N11 117.73(13) . .
C3 N10 H10 119.4(15) . .
N11 N10 H10 122.9(15) . .
N10 N11 H11A 105.8(15) . .
N10 N11 H11B 111.4(16) . .
H11A N11 H11B 109(2) . .
C3 N12 N13 118.32(13) . .
C3 N12 H12 118.0(17) . .
N13 N12 H12 123.5(17) . .
N12 N13 H13A 108(2) . .
N12 N13 H13B 106.0(18) . .
H13A N13 H13B 107(3) . .
C3 N14 N15 117.94(13) . .
C3 N14 H14 121(2) . .
N15 N14 H14 121(2) . .
N14 N15 H15A 106.5(18) . .
N14 N15 H15B 109(2) . .
H15A N15 H15B 110(3) . .
N4 C1 N1 111.91(13) . .
N4 C1 N5 122.76(13) . .
N1 C1 N5 125.33(13) . .
N6 C2 N9 112.01(14) . .
N6 C2 N5 123.30(14) . .
N9 C2 N5 124.69(14) . .
N10 C3 N12 120.37(14) . .
N10 C3 N14 119.91(13) . .
N12 C3 N14 119.72(13) . .
Zn1 O1 H1 125.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.0395(13) .
Zn1 N1 2.0395(13) 2_655
Zn1 O1 2.067(2) .
Zn1 N9 2.0704(14) 2_655
Zn1 N9 2.0704(14) .
N1 C1 1.3375(18) .
N1 N2 1.3640(18) .
N2 N3 1.3029(18) .
N3 N4 1.3596(19) .
N4 C1 1.3346(19) .
N5 C1 1.373(2) .
N5 C2 1.376(2) .
N5 H5 0.74(3) .
N6 C2 1.330(2) .
N6 N7 1.3586(19) .
N7 N8 1.2999(18) .
N8 N9 1.3630(18) .
N9 C2 1.3381(19) .
N10 C3 1.3293(19) .
N10 N11 1.4100(19) .
N10 H10 0.86(2) .
N11 H11A 0.90(2) .
N11 H11B 0.87(2) .
N12 C3 1.3312(19) .
N12 N13 1.4059(19) .
N12 H12 0.84(2) .
N13 H13A 0.79(3) .
N13 H13B 0.82(2) .
N14 C3 1.334(2) .
N14 N15 1.406(2) .
N14 H14 0.74(3) .
N15 H15A 0.85(3) .
N15 H15B 0.82(3) .
O1 H1 0.89(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
_geom_torsion_site_symmetry_1
N1 Zn1 N1 C1 110.16(14) 2_655
O1 Zn1 N1 C1 -69.84(14) .
N9 Zn1 N1 C1 -160.38(13) 2_655
N9 Zn1 N1 C1 12.93(13) .
N1 Zn1 N1 N2 -79.81(12) 2_655
O1 Zn1 N1 N2 100.19(12) .
N9 Zn1 N1 N2 9.65(13) 2_655
N9 Zn1 N1 N2 -177.04(13) .
C1 N1 N2 N3 0.21(17) .
Zn1 N1 N2 N3 -171.81(11) .
N1 N2 N3 N4 -0.04(18) .
N2 N3 N4 C1 -0.14(17) .
C2 N6 N7 N8 -0.02(17) .
N6 N7 N8 N9 -0.57(17) .
N7 N8 N9 C2 0.91(16) .
N7 N8 N9 Zn1 168.43(10) .
N1 Zn1 N9 C2 -14.58(13) .
N1 Zn1 N9 C2 -133.38(13) 2_655
O1 Zn1 N9 C2 106.41(13) .
N9 Zn1 N9 C2 106.40(13) 2_655
N1 Zn1 N9 N8 -179.07(12) .
N1 Zn1 N9 N8 62.12(12) 2_655
O1 Zn1 N9 N8 -58.09(11) .
N9 Zn1 N9 N8 -58.10(11) 2_655
N3 N4 C1 N1 0.28(17) .
N3 N4 C1 N5 -179.38(14) .
N2 N1 C1 N4 -0.31(17) .
Zn1 N1 C1 N4 171.28(10) .
N2 N1 C1 N5 179.34(15) .
Zn1 N1 C1 N5 -9.1(2) .
C2 N5 C1 N4 -179.97(15) .
C2 N5 C1 N1 0.4(2) .
N7 N6 C2 N9 0.63(17) .
N7 N6 C2 N5 -179.80(14) .
N8 N9 C2 N6 -0.96(17) .
Zn1 N9 C2 N6 -167.94(10) .
N8 N9 C2 N5 179.47(14) .
Zn1 N9 C2 N5 12.5(2) .
C1 N5 C2 N6 178.17(15) .
C1 N5 C2 N9 -2.3(2) .
N11 N10 C3 N12 179.10(13) .
N11 N10 C3 N14 -0.2(2) .
N13 N12 C3 N10 2.6(2) .
N13 N12 C3 N14 -178.10(14) .
N15 N14 C3 N10 -171.70(14) .
N15 N14 C3 N12 9.0(2) .
