#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:16:52 +0100 (dom 24 de nov de 2019) $
#$Revision: 237434 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/71/7237129.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_7237129
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 Co0.33 N8), 2(Cl O4)'
_chemical_formula_sum            'C15 H24 Cl2 Co N24 O8'
_chemical_formula_weight         798.41
_chemical_name_common
'tris-1,3(ditetrazol-1-yl)propane cobalt(II) diperchlorate'
_chemical_name_systematic
;
tris(1,3-ditetrazol-1-yl)propane cobalt(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           trigonal
_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_method           SHELXL-2013
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            2
_cell_length_a                   11.085(5)
_cell_length_b                   11.085(5)
_cell_length_c                   14.554(5)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5054
_cell_measurement_theta_min      2.7990
_cell_volume                     1548.8(11)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.21'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc., 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'mix of omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13757
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.971
_diffrn_reflns_theta_min         3.513
_diffrn_source                   'rotating anode generator'
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0309
_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)+(0.0401P)²+1.1628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                918
_reflns_number_total             1023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta01412d2.cif
_cod_data_source_block           wv009
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1548.8(15)
_cod_database_code               7237129
_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   0.923
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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
Co1 Co 0.0000 0.0000 0.5000 0.01517(18) Uani 1 6 d S T P . .
N2 N 0.16827(16) 0.24437(16) 0.63389(11) 0.0290(4) Uani 1 1 d . . . . .
N4 N 0.06321(16) 0.35917(14) 0.64687(9) 0.0230(3) Uani 1 1 d . . . . .
N1 N 0.04936(14) 0.17808(14) 0.58311(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.0484(2) 0.48160(19) 0.66806(13) 0.0325(5) Uani 1 1 d . . . . .
H2A H 0.1374 0.5554 0.6941 0.039 Uiso 0.5 1 calc R U P . .
H2B H 0.0324 0.5176 0.6098 0.039 Uiso 0.5 1 calc R U P . .
N3 N 0.17684(17) 0.35333(17) 0.67219(11) 0.0322(4) Uani 1 1 d . . . . .
C1 C -0.01332(18) 0.25184(17) 0.59257(12) 0.0231(4) Uani 1 1 d . . . . .
H1 H -0.0992 0.2313 0.5650 0.028 Uiso 1 1 calc R U . . .
C3 C -0.0617(4) 0.4564(4) 0.7308(2) 0.0229(7) Uani 0.5 1 d . . P . .
H3A H -0.1474 0.3737 0.7081 0.028 Uiso 0.5 1 calc R U P . .
H3B H -0.0776 0.5365 0.7261 0.028 Uiso 0.5 1 calc R U P . .
Cl1A Cl 0.3333 0.6667 0.4565(2) 0.0230(6) Uani 0.671(8) 3 d S T P A 1
O2A O 0.3333 0.6667 0.3590(4) 0.108(3) Uani 0.671(8) 3 d S T P A 1
O1A O 0.2452(7) 0.5307(7) 0.4865(5) 0.0738(18) Uani 0.671(8) 1 d . . P A 1
Cl1B Cl 0.3333 0.6667 0.4876(5) 0.0239(11) Uani 0.329(8) 3 d S T P A 2
O2B O 0.3333 0.6667 0.5853(5) 0.035(2) Uani 0.329(8) 3 d S T P A 2
O1B O 0.2209(11) 0.5312(12) 0.4584(6) 0.0335(18) Uani 0.329(8) 1 d . . P A 2
H2C H 0.1299 0.5703 0.6497 0.062(17) Uiso 0.5 1 d R . P . .
H2D H -0.0558 0.4459 0.6641 0.064(17) Uiso 0.5 1 d R . P . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 Co1 N1 91.19(5) 7_556 9_556
N1 Co1 N1 88.81(5) 7_556 3
N1 Co1 N1 180.00(6) 9_556 3
N1 Co1 N1 88.81(5) 7_556 2
N1 Co1 N1 88.81(5) 9_556 2
N1 Co1 N1 91.19(5) 3 2
N1 Co1 N1 91.19(5) 7_556 8_556
N1 Co1 N1 91.19(5) 9_556 8_556
N1 Co1 N1 88.81(5) 3 8_556
N1 Co1 N1 180.00(7) 2 8_556
N1 Co1 N1 180.0 7_556 .
N1 Co1 N1 88.81(5) 9_556 .
N1 Co1 N1 91.19(5) 3 .
N1 Co1 N1 91.19(5) 2 .
N1 Co1 N1 88.81(5) 8_556 .
N3 N2 N1 109.75(14) . .
C1 N4 N3 108.38(14) . .
C1 N4 C2 129.37(16) . .
N3 N4 C2 121.58(16) . .
C1 N1 N2 106.07(13) . .
C1 N1 Co1 131.31(12) . .
N2 N1 Co1 122.44(11) . .
C3 C2 N4 115.35(19) . .
N4 C2 C3 114.05(19) . 5_556
C3 C2 H2A 108.4 . .
N4 C2 H2A 108.4 . .
C3 C2 H2B 108.4 . .
N4 C2 H2B 108.4 . .
C3 C2 H2B 137.5 5_556 .
H2A C2 H2B 107.5 . .
C3 C2 H2C 129.4 . .
N4 C2 H2C 113.1 . .
C3 C2 H2C 94.5 5_556 .
N4 C2 H2D 104.9 . .
C3 C2 H2D 95.7 5_556 .
H2A C2 H2D 144.2 . .
H2B C2 H2D 73.2 . .
H2C C2 H2D 132.1 . .
N2 N3 N4 107.13(15) . .
N1 C1 N4 108.68(15) . .
N1 C1 H1 125.7 . .
N4 C1 H1 125.7 . .
C2 C3 C2 120.4(3) . 5_556
C2 C3 H3A 107.2 . .
C2 C3 H3A 107.2 5_556 .
C2 C3 H3B 107.2 . .
C2 C3 H3B 107.2 5_556 .
H3A C3 H3B 106.9 . .
C2 C3 H2D 157.1 5_556 .
H3A C3 H2D 69.6 . .
H3B C3 H2D 95.2 . .
O1A Cl1A O1A 110.7(4) 2_665 .
O1A Cl1A O1A 110.7(4) 2_665 3_565
O1A Cl1A O1A 110.7(4) . 3_565
O1A Cl1A O2A 108.3(4) 2_665 .
O1A Cl1A O2A 108.3(4) . .
O1A Cl1A O2A 108.3(4) 3_565 .
O2B Cl1B O1B 107.0(5) . 3_565
O2B Cl1B O1B 107.0(5) . .
O1B Cl1B O1B 111.8(5) 3_565 .
O2B Cl1B O1B 107.0(5) . 2_665
O1B Cl1B O1B 111.8(5) 3_565 2_665
O1B Cl1B O1B 111.8(5) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.1399(15) 7_556
Co1 N1 2.1399(15) 9_556
Co1 N1 2.1399(15) 3
Co1 N1 2.1399(15) 2
Co1 N1 2.1399(15) 8_556
Co1 N1 2.1399(15) .
N2 N3 1.290(2) .
N2 N1 1.362(2) .
N4 C1 1.323(2) .
N4 N3 1.345(2) .
N4 C2 1.479(2) .
N1 C1 1.318(2) .
C2 C3 1.436(4) .
C2 C3 1.514(4) 5_556
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 H2C 0.9827 .
C2 H2D 1.0184 .
C1 H1 0.9500 .
C3 C2 1.514(4) 5_556
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 H2D 0.9831 .
Cl1A O1A 1.394(6) 2_665
Cl1A O1A 1.394(6) .
Cl1A O1A 1.394(6) 3_565
Cl1A O2A 1.420(6) .
Cl1B O2B 1.421(10) .
Cl1B O1B 1.455(11) 3_565
Cl1B O1B 1.455(11) .
Cl1B O1B 1.455(11) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2C O2B 0.98 2.17 3.026(4) 145.1 .
C1 H1 O1A 0.95 2.27 3.195(7) 163.4 9_556
C1 H1 O1B 0.95 2.31 3.221(12) 160.6 9_556
C3 H3A O2A 0.99 2.12 2.920(4) 136.9 7_566
C3 H3B N3 0.99 2.49 3.277(4) 135.7 4_566
C2 H2C N3 0.98 2.60 3.313(3) 129.1 3_565
C2 H2C O2B 0.98 2.17 3.026(4) 145.1 .
C2 H2C O2B 0.98 2.17 3.026(4) 145.1 .
C1 H1 O1A 0.95 2.27 3.195(7) 163.4 9_556
C1 H1 O1B 0.95 2.31 3.221(12) 160.6 9_556
C3 H3A O2A 0.99 2.12 2.920(4) 136.9 7_566
C3 H3B N3 0.99 2.49 3.277(4) 135.7 4_566
C2 H2C N3 0.98 2.60 3.313(3) 129.1 3_565
C2 H2C O2B 0.98 2.17 3.026(4) 145.1 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 N2 N1 C1 -0.05(19) . .
N3 N2 N1 Co1 175.59(12) . .
C1 N4 C2 C3 76.2(3) . .
N3 N4 C2 C3 -114.4(2) . .
C1 N4 C2 C3 134.6(2) . 5_556
N3 N4 C2 C3 -56.0(3) . 5_556
N1 N2 N3 N4 0.1(2) . .
C1 N4 N3 N2 -0.13(19) . .
C2 N4 N3 N2 -171.53(15) . .
N2 N1 C1 N4 -0.04(18) . .
Co1 N1 C1 N4 -175.13(11) . .
N3 N4 C1 N1 0.10(19) . .
C2 N4 C1 N1 170.62(16) . .
N4 C2 C3 C2 72.5(3) . 5_556
C3 C2 C3 C2 -29.4(3) 5_556 5_556
