#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:16:52 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/71/7237124.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_7237124
loop_
_publ_author_name
'Szimhardt, Norbert'
'Wurzenberger, Maximilian H. H.'
'Klapötke, Thomas M.'
'Lechner, Jasmin T.'
'Reichherzer, Hannes'
'Unger, Cornelia C.'
'Stierstorfer, Jörg'
_publ_section_title
;
 Highly functional energetic complexes: stability tuning through
 coordination diversity of isomeric propyl-linked ditetrazoles
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              6565
_journal_paper_doi               10.1039/C8TA01412D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '3(C5 H8 N8 Zn0.33), 2(Cl O4)'
_chemical_formula_sum            'C15 H24 Cl2 N24 O8 Zn'
_chemical_formula_weight         804.85
_chemical_name_common
'tris(1,1-ditetrazolylpropane) zinc(II) diperchlorate'
_chemical_name_systematic
;
tris(1,1-ditetrazolylpropane) zinc(II) diperchlorate'
;
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date
;
'Fri Aug 05 19:15:44 2016'
;
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.0824(3)
_cell_length_b                   11.0824(3)
_cell_length_c                   14.7279(8)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6970
_cell_measurement_theta_min      5.0490
_cell_volume                     1566.53(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -93.00  -36.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  133.0000   19.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00    4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994  -77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega -102.00  -67.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000 -120.0000 35

#__ type_ start__ end____ width___ exp.time_
  4 omega   44.00  110.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  179.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932   57.0000  -90.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega  -45.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -19.0000  -60.0000 133

#__ type_ start__ end____ width___ exp.time_
  7 omega  -38.00   46.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       29.7932  -38.0000   90.0000 84

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0187792000
_diffrn_orient_matrix_UB_12      -0.0083280000
_diffrn_orient_matrix_UB_13      0.0465930000
_diffrn_orient_matrix_UB_21      -0.0709937000
_diffrn_orient_matrix_UB_22      -0.0281504000
_diffrn_orient_matrix_UB_23      -0.0122220000
_diffrn_orient_matrix_UB_31      -0.0084379000
_diffrn_orient_matrix_UB_32      -0.0677576000
_diffrn_orient_matrix_UB_33      -0.0006570000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.351
_diffrn_reflns_theta_min         4.247
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+0.5751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1050
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1210
_reflns_number_total             1815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx370
_cod_original_cell_volume        1566.53(14)
_cod_original_sg_symbol_H-M      ' P-3c1'
_cod_database_code               7237124
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.796
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.0000 0.02269(14) Uani 1 6 d S T P . .
N1 N 0.04857(16) 0.17928(16) 0.08366(10) 0.0270(3) Uani 1 1 d . . . . .
N2 N 0.16535(19) 0.24324(19) 0.13542(13) 0.0410(4) Uani 1 1 d . . . . .
N3 N 0.17401(19) 0.3524(2) 0.17358(13) 0.0431(4) Uani 1 1 d . . . . .
N4 N 0.06209(17) 0.35962(16) 0.14731(10) 0.0303(3) Uani 1 1 d . . . . .
C1 C -0.0127(2) 0.25375(19) 0.09238(13) 0.0311(4) Uani 1 1 d . . . . .
H1 H -0.0973 0.2346 0.0638 0.037 Uiso 1 1 calc R U . . .
C3 C -0.0614(4) 0.4577(4) 0.2317(2) 0.0318(8) Uani 0.5 1 d . . P . .
H3A H -0.1479 0.3754 0.2098 0.038 Uiso 0.5 1 calc R U P . .
H3B H -0.0763 0.5384 0.2274 0.038 Uiso 0.5 1 calc R U P . .
Cl1A Cl 0.3333 0.6667 -0.0143(5) 0.0341(12) Uani 0.330(9) 3 d S T P A 1
O1A O 0.2225(14) 0.5323(15) -0.0421(9) 0.060(3) Uani 0.330(9) 1 d . . P A 1
O2A O 0.3333 0.6667 0.0826(6) 0.052(3) Uani 0.330(9) 3 d S T P A 1
O2B O 0.3333 0.6667 -0.1366(4) 0.117(4) Uani 0.670(9) 3 d S T P A 2
O1B O 0.2453(8) 0.5307(7) -0.0120(6) 0.096(2) Uani 0.670(9) 1 d . . P A 2
Cl1B Cl 0.3333 0.6667 -0.0411(2) 0.0318(5) Uani 0.670(9) 3 d S T P A 2
C2 C 0.0469(3) 0.4814(2) 0.16900(15) 0.0428(5) Uani 1 1 d . . . . .
H2A H 0.1366 0.5558 0.1937 0.051 Uiso 0.5 1 d R U P B 1
H2B H 0.0295 0.5164 0.1115 0.051 Uiso 0.5 1 d R U P B 1
H2C H 0.0928 0.5418 0.1326 0.051 Uiso 0.5 1 d R U P C 2
H2D H -0.0416 0.4711 0.1541 0.051 Uiso 0.5 1 d R U P C 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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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 180.00(9) 9 3
N1 Zn1 N1 89.20(6) 9 .
N1 Zn1 N1 90.80(6) 3 .
N1 Zn1 N1 89.20(6) 9 2
N1 Zn1 N1 90.80(6) 3 2
N1 Zn1 N1 90.80(6) . 2
N1 Zn1 N1 90.80(6) 9 8
N1 Zn1 N1 89.20(6) 3 8
N1 Zn1 N1 89.20(6) . 8
N1 Zn1 N1 180.00(15) 2 8
N1 Zn1 N1 90.80(6) 9 7
N1 Zn1 N1 89.20(6) 3 7
N1 Zn1 N1 180.0 . 7
N1 Zn1 N1 89.20(6) 2 7
N1 Zn1 N1 90.80(6) 8 7
C1 N1 N2 105.96(15) . .
C1 N1 Zn1 131.62(13) . .
N2 N1 Zn1 122.26(12) . .
N3 N2 N1 109.77(17) . .
N2 N3 N4 107.02(16) . .
C1 N4 N3 108.18(15) . .
C1 N4 C2 129.54(18) . .
N3 N4 C2 121.66(17) . .
N1 C1 N4 109.07(17) . .
N1 C1 H1 125.5 . .
N4 C1 H1 125.5 . .
C2 C3 C2 120.4(3) . 5
C2 C3 H3A 107.2 . .
C2 C3 H3A 107.2 5 .
C2 C3 H3B 107.2 . .
C2 C3 H3B 107.2 5 .
H3A C3 H3B 106.9 . .
C2 C3 H2D 161.6 5 .
H3A C3 H2D 80.3 . .
H3B C3 H2D 85.8 . .
O2A Cl1A O1A 106.6(7) . .
O2A Cl1A O1A 106.6(7) . 3_565
O1A Cl1A O1A 112.2(6) . 3_565
O2A Cl1A O1A 106.6(7) . 2_665
O1A Cl1A O1A 112.2(6) . 2_665
O1A Cl1A O1A 112.2(6) 3_565 2_665
O1B Cl1B O1B 110.9(4) . 3_565
O1B Cl1B O1B 110.9(4) . 2_665
O1B Cl1B O1B 110.9(4) 3_565 2_665
O1B Cl1B O2B 108.0(5) . .
O1B Cl1B O2B 108.0(5) 3_565 .
O1B Cl1B O2B 108.0(5) 2_665 .
C3 C2 N4 116.1(2) . .
C3 C2 C3 52.3(3) . 5
N4 C2 C3 114.7(2) . 5
C3 C2 H2A 108.5 . .
N4 C2 H2A 108.3 . .
C3 C2 H2A 59.3 5 .
C3 C2 H2B 108.4 . .
N4 C2 H2B 107.8 . .
C3 C2 H2B 137.5 5 .
H2A C2 H2B 107.3 . .
C3 C2 H2C 134.7 . .
N4 C2 H2C 107.5 . .
C3 C2 H2C 118.6 5 .
C3 C2 H2D 53.8 . .
N4 C2 H2D 114.9 . .
C3 C2 H2D 102.6 5 .
H2C C2 H2D 97.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.1647(15) 9
Zn1 N1 2.1647(15) 3
Zn1 N1 2.1647(15) .
Zn1 N1 2.1647(15) 2
Zn1 N1 2.1647(15) 8
Zn1 N1 2.1648(15) 7
N1 C1 1.311(2) .
N1 N2 1.357(2) .
N2 N3 1.293(2) .
N3 N4 1.340(2) .
N4 C1 1.321(2) .
N4 C2 1.477(3) .
C1 H1 0.9500 .
C3 C2 1.430(4) .
C3 C2 1.507(4) 5
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 H2D 1.1595 .
Cl1A O2A 1.428(12) .
Cl1A O1A 1.437(12) .
Cl1A O1A 1.437(12) 3_565
Cl1A O1A 1.437(12) 2_665
O2B Cl1B 1.406(7) .
O1B Cl1B 1.391(6) .
Cl1B O1B 1.392(6) 3_565
Cl1B O1B 1.392(6) 2_665
C2 C3 1.507(4) 5
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 H2C 0.8086 .
C2 H2D 0.9546 .
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
_geom_torsion_site_symmetry_4
C1 N1 N2 N3 -0.2(2) . .
Zn1 N1 N2 N3 175.68(14) . .
N1 N2 N3 N4 0.4(2) . .
N2 N3 N4 C1 -0.5(2) . .
N2 N3 N4 C2 -172.28(17) . .
N2 N1 C1 N4 -0.1(2) . .
Zn1 N1 C1 N4 -175.44(12) . .
N3 N4 C1 N1 0.4(2) . .
C2 N4 C1 N1 171.32(17) . .
C2 C3 C2 N4 72.0(3) 5 .
C2 C3 C2 C3 -30.1(4) 5 5
C1 N4 C2 C3 78.0(3) . .
N3 N4 C2 C3 -112.2(3) . .
C1 N4 C2 C3 136.3(3) . 5
N3 N4 C2 C3 -53.8(3) . 5
