#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:16:52 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/71/7237123.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_7237123
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 Mn0.33 N8), 2(Cl O4)'
_chemical_formula_sum            'C15 H24 Cl2 Mn N24 O8'
_chemical_formula_weight         794.42
_chemical_name_common
'tris(1,1-ditetrazolylpropane) manganese(II) diperchlorate'
_chemical_name_systematic
;
tris(1,1-ditetrazolylpropane) manganese(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
;
'Sun Aug 07 07:06:55 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                   11.1661(2)
_cell_length_b                   11.1661(2)
_cell_length_c                   14.7523(4)
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.9770
_cell_measurement_theta_min      5.0370
_cell_volume                     1592.92(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -79.00   46.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557   19.0000   30.0000 125

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00  -47.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557 -179.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00    9.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -87.0000  -97.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -99.00  -35.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.8557  -57.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  5 omega  -15.00   75.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  -99.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   63.00  110.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  179.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   66.00  101.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494   77.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   94.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       29.9494  179.0000  -30.0000 60

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0144877000
_diffrn_orient_matrix_UB_12      0.0510648000
_diffrn_orient_matrix_UB_13      0.0334960000
_diffrn_orient_matrix_UB_21      0.0544462000
_diffrn_orient_matrix_UB_22      0.0500395000
_diffrn_orient_matrix_UB_23      -0.0272059000
_diffrn_orient_matrix_UB_31      -0.0469719000
_diffrn_orient_matrix_UB_32      0.0164323000
_diffrn_orient_matrix_UB_33      -0.0212097000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11705
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         4.215
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79136
_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    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0033(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0292
_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)+(0.0433P)²+0.7064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                925
_reflns_number_total             1036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           lx372
_cod_original_cell_volume        1592.92(7)
_cod_original_sg_symbol_H-M      ' P -3 c 1'
_cod_database_code               7237123
_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   0.668
_shelx_estimated_absorpt_t_max   0.862
_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
Mn01 Mn 0.0000 0.0000 0.0000 0.0236(2) Uani 1 6 d S T P . .
N1 N 0.13845(13) 0.18482(13) 0.08625(8) 0.0302(3) Uani 1 1 d . . . . .
N2 N 0.08721(16) 0.24895(16) 0.13808(11) 0.0448(4) Uani 1 1 d . . . . .
N3 N 0.18722(17) 0.35750(17) 0.17522(12) 0.0476(4) Uani 1 1 d . . . . .
N4 N 0.30510(14) 0.36495(13) 0.14795(9) 0.0328(3) Uani 1 1 d . . . . .
C1 C 0.27324(17) 0.25940(16) 0.09380(11) 0.0356(4) Uani 1 1 d . . . . .
H1 H 0.3378 0.2403 0.0648 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4413(2) 0.48642(18) 0.16870(12) 0.0464(5) Uani 1 1 d . . . . .
C3 C 0.5240(3) 0.4649(3) 0.2316(2) 0.0337(7) Uani 0.5 1 d . . P . .
H3A H 0.6184 0.5461 0.2276 0.040 Uiso 0.5 1 calc R U P . .
H3B H 0.5301 0.3842 0.2100 0.040 Uiso 0.5 1 calc R U P . .
Cl1A Cl 0.6667 0.3333 0.0398(3) 0.0343(7) Uani 0.666(8) 3 d S T P A 1
O2A O 0.6667 0.3333 0.1349(3) 0.112(3) Uani 0.666(8) 3 d S T P A 1
O1A O 0.5318(6) 0.2446(7) 0.0098(5) 0.095(2) Uani 0.666(8) 1 d . . P A 1
O1B O 0.5341(13) 0.2226(12) 0.0412(7) 0.065(3) Uani 0.334(8) 1 d . . P A 2
O2B O 0.6667 0.3333 -0.0826(5) 0.065(3) Uani 0.334(8) 3 d S T P A 2
Cl1B Cl 0.6667 0.3333 0.0151(6) 0.0406(17) Uani 0.334(8) 3 d S T P A 2
H2B H 0.4937 0.5197 0.1100 0.049 Uiso 0.5 1 d R U P A 1
H2A H 0.4262 0.5610 0.1907 0.049 Uiso 0.5 1 d R U P A 1
H2C H 0.4575 0.5620 0.1287 0.049 Uiso 0.5 1 d R U P A 2
H2D H 0.5266 0.4625 0.1441 0.049 Uiso 0.5 1 d R U P A 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'
Mn Mn 0.3368 0.7283 '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'
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 Mn01 N1 180.0 . 7
N1 Mn01 N1 88.76(4) . 9
N1 Mn01 N1 91.24(4) 7 9
N1 Mn01 N1 91.24(4) . 2
N1 Mn01 N1 88.76(4) 7 2
N1 Mn01 N1 88.76(4) 9 2
N1 Mn01 N1 88.76(4) . 8
N1 Mn01 N1 91.24(4) 7 8
N1 Mn01 N1 91.24(4) 9 8
N1 Mn01 N1 180.00(7) 2 8
N1 Mn01 N1 91.24(4) . 3
N1 Mn01 N1 88.76(4) 7 3
N1 Mn01 N1 180.00(7) 9 3
N1 Mn01 N1 91.24(4) 2 3
N1 Mn01 N1 88.76(4) 8 3
C1 N1 N2 105.70(13) . .
C1 N1 Mn01 132.37(11) . .
N2 N1 Mn01 121.69(10) . .
N3 N2 N1 109.91(14) . .
N2 N3 N4 107.05(14) . .
C1 N4 N3 108.03(13) . .
C1 N4 C2 129.85(16) . .
N3 N4 C2 121.56(15) . .
N1 C1 N4 109.31(15) . .
N1 C1 H1 125.3 . .
N4 C1 H1 125.3 . .
C3 C2 N4 116.14(18) . .
C3 C2 C3 51.1(3) . 4
N4 C2 C3 114.33(18) . 4
C3 C2 H2B 108.6 . .
N4 C2 H2B 107.6 . .
C3 C2 H2B 138.1 4 .
C3 C2 H2A 109.3 . .
N4 C2 H2A 108.2 . .
C3 C2 H2A 61.7 4 .
H2B C2 H2A 106.6 . .
C3 C2 H2C 134.0 . .
N4 C2 H2C 109.4 . .
C3 C2 H2C 114.7 4 .
C3 C2 H2D 59.1 . .
N4 C2 H2D 108.0 . .
C3 C2 H2D 108.4 4 .
H2C C2 H2D 101.1 . .
C2 C3 C2 121.3(2) . 4
C2 C3 H3A 107.0 . .
C2 C3 H3A 107.0 4 .
C2 C3 H3B 107.0 . .
C2 C3 H3B 107.0 4 .
H3A C3 H3B 106.7 . .
C2 C3 H2D 51.0 . .
C2 C3 H2D 166.7 4 .
H3A C3 H2D 86.3 . .
H3B C3 H2D 69.3 . .
O1A Cl1A O1A 110.5(4) 3_665 .
O1A Cl1A O1A 110.5(4) 3_665 2_655
O1A Cl1A O1A 110.5(4) . 2_655
O1A Cl1A O2A 108.5(4) 3_665 .
O1A Cl1A O2A 108.5(4) . .
O1A Cl1A O2A 108.5(4) 2_655 .
O1B Cl1B O1B 113.0(5) 2_655 3_665
O1B Cl1B O1B 113.0(5) 2_655 .
O1B Cl1B O1B 113.0(5) 3_665 .
O1B Cl1B O2B 105.7(6) 2_655 .
O1B Cl1B O2B 105.7(6) 3_665 .
O1B Cl1B O2B 105.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn01 N1 2.2533(12) .
Mn01 N1 2.2533(12) 7
Mn01 N1 2.2533(12) 9
Mn01 N1 2.2533(12) 2
Mn01 N1 2.2533(12) 8
Mn01 N1 2.2533(12) 3
N1 C1 1.311(2) .
N1 N2 1.354(2) .
N2 N3 1.290(2) .
N3 N4 1.339(2) .
N4 C1 1.317(2) .
N4 C2 1.477(2) .
C1 H1 0.9500 .
C2 C3 1.412(4) .
C2 C3 1.516(4) 4
C2 H2B 1.0067 .
C2 H2A 0.9832 .
C2 H2C 0.9692 .
C2 H2D 1.1683 .
C3 C2 1.517(4) 4
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 H2D 1.2906 .
Cl1A O1A 1.397(6) 3_665
Cl1A O1A 1.397(6) .
Cl1A O1A 1.397(6) 2_655
Cl1A O2A 1.403(6) .
O1B Cl1B 1.428(11) .
O2B Cl1B 1.441(11) .
Cl1B O1B 1.428(11) 2_655
Cl1B O1B 1.428(11) 3_665
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 -0.04(19) . .
Mn01 N1 N2 N3 -175.00(12) . .
N1 N2 N3 N4 -0.1(2) . .
N2 N3 N4 C1 0.2(2) . .
N2 N3 N4 C2 172.40(15) . .
N2 N1 C1 N4 0.19(18) . .
Mn01 N1 C1 N4 174.39(10) . .
N3 N4 C1 N1 -0.28(19) . .
C2 N4 C1 N1 -171.56(15) . .
C1 N4 C2 C3 -79.2(3) . .
N3 N4 C2 C3 110.5(2) . .
C1 N4 C2 C3 -136.1(2) . 4
N3 N4 C2 C3 53.7(3) . 4
N4 C2 C3 C2 -70.5(3) . 4
C3 C2 C3 C2 30.6(3) 4 4
