#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:03:26 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177833 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037853.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_7037853
loop_
_publ_author_name
'Zhu, Jiaping'
'Jin, Shaohua'
'Wan, Li'
'Zhang, Chunyuan'
'Li, Lijie'
'Chen, Shusen'
'Shu, Qinghai'
_publ_section_title
;
 Nitrogen-rich 4,4'-azo bis(1,2,4-triazolone) salts-the synthesis and
 promising properties of a new family of high-density insensitive
 materials.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3590
_journal_page_last               3598
_journal_paper_doi               10.1039/c5dt04731e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C8 H20 Ca2 N16 O12'
_chemical_formula_weight         612.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-02 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                75.555(15)
_cell_angle_beta                 87.243(16)
_cell_angle_gamma                61.775(12)
_cell_formula_units_Z            1
_cell_length_a                   7.555(3)
_cell_length_b                   7.692(3)
_cell_length_c                   11.022(5)
_cell_measurement_reflns_used    8063
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      3.07
_cell_volume                     544.7(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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8063
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.997
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.842
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0801
_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)+(0.1759P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                2203
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04731e2.cif
_cod_data_source_block           bo4295a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037846--7037854.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7037853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ca1 Ca 0.70174(10) 0.23965(10) 0.45549(6) 0.0164(2) Uani 1 1 d D
O1 O 0.7186(4) 0.1650(4) 0.6811(2) 0.0202(5) Uani 1 1 d .
O2 O 0.7929(4) -0.2402(4) 1.3220(2) 0.0199(5) Uani 1 1 d .
O3 O 0.6634(4) 0.5551(4) 0.5071(2) 0.0168(5) Uani 1 1 d .
H3A H 0.7016 0.6358 0.4366 0.020 Uiso 1 1 calc R
H3B H 0.7512 0.5177 0.5833 0.020 Uiso 1 1 calc R
O4 O 1.0732(4) 0.1522(4) 0.4876(2) 0.0181(5) Uani 1 1 d D
O5 O 0.5120(4) 0.1297(4) 0.3512(3) 0.0229(6) Uani 1 1 d D
O6 O 0.8884(4) 0.1372(4) 0.2777(3) 0.0250(6) Uani 1 1 d D
N1 N 0.4565(4) 0.4485(5) 0.7380(3) 0.0174(6) Uani 1 1 d .
N2 N 0.3828(5) 0.4777(5) 0.8547(3) 0.0208(6) Uani 1 1 d .
N3 N 0.6341(4) 0.1715(5) 0.8889(3) 0.0188(6) Uani 1 1 d .
N4 N 0.7870(5) -0.0217(5) 0.9462(3) 0.0185(6) Uani 1 1 d .
N5 N 0.7659(4) -0.0641(5) 1.0619(3) 0.0178(6) Uani 1 1 d .
N6 N 0.9171(4) -0.2517(4) 1.1234(3) 0.0178(6) Uani 1 1 d .
N7 N 1.0855(5) -0.5145(5) 1.2846(3) 0.0195(6) Uani 1 1 d .
N8 N 1.1850(5) -0.5523(5) 1.1753(3) 0.0202(6) Uani 1 1 d .
C1 C 0.6109(5) 0.2580(5) 0.7582(3) 0.0165(6) Uani 1 1 d .
C2 C 0.4900(6) 0.3135(5) 0.9428(3) 0.0203(7) Uani 1 1 d .
H2 H 0.4713 0.2953 1.0300 0.024 Uiso 1 1 calc R
C3 C 0.9234(5) -0.3329(5) 1.2533(3) 0.0163(6) Uani 1 1 d .
C4 C 1.0845(5) -0.3968(6) 1.0810(3) 0.0206(7) Uani 1 1 d .
H4 H 1.1197 -0.3841 0.9965 0.025 Uiso 1 1 calc R
H4A H 1.100(3) 0.166(7) 0.5567(19) 0.052 Uiso 1 1 d D
H4B H 1.103(3) 0.226(5) 0.429(2) 0.038(15) Uiso 1 1 d D
H5A H 0.592(6) 0.022(4) 0.330(4) 0.034(14) Uiso 1 1 d D
H5B H 0.443(6) 0.223(4) 0.288(2) 0.030(14) Uiso 1 1 d D
H6A H 1.010(2) 0.060(6) 0.2954(16) 0.050 Uiso 1 1 d D
H6B H 0.863(7) 0.237(3) 0.216(2) 0.07(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'
Ca Ca 0.2262 0.3064 '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 Ca1 O5 118.21(10) . .
O1 Ca1 O6 143.96(9) . .
O5 Ca1 O6 74.60(10) . .
O1 Ca1 O3 74.61(9) . .
O5 Ca1 O3 139.92(9) . .
O6 Ca1 O3 118.83(10) . .
O1 Ca1 O3 78.55(9) . 2_666
O5 Ca1 O3 73.26(9) . 2_666
O6 Ca1 O3 136.20(9) . 2_666
O3 Ca1 O3 72.79(9) . 2_666
O1 Ca1 O4 83.61(9) . .
O5 Ca1 O4 137.20(9) . .
O6 Ca1 O4 68.26(9) . .
O3 Ca1 O4 78.80(8) . .
O3 Ca1 O4 149.54(8) 2_666 .
O1 Ca1 O4 79.68(9) . 2_756
O5 Ca1 O4 77.59(9) . 2_756
O6 Ca1 O4 70.16(9) . 2_756
O3 Ca1 O4 141.73(9) . 2_756
O3 Ca1 O4 128.96(9) 2_666 2_756
O4 Ca1 O4 70.50(10) . 2_756
O1 Ca1 N1 139.38(9) . 2_666
O5 Ca1 N1 81.16(10) . 2_666
O6 Ca1 N1 72.78(10) . 2_666
O3 Ca1 N1 69.31(9) . 2_666
O3 Ca1 N1 73.56(9) 2_666 2_666
O4 Ca1 N1 106.52(10) . 2_666
O4 Ca1 N1 140.93(9) 2_756 2_666
O1 Ca1 Ca1 73.26(7) . 2_666
O5 Ca1 Ca1 107.14(7) . 2_666
O6 Ca1 Ca1 138.44(8) . 2_666
O3 Ca1 Ca1 36.50(6) . 2_666
O3 Ca1 Ca1 36.29(6) 2_666 2_666
O4 Ca1 Ca1 114.60(7) . 2_666
O4 Ca1 Ca1 151.39(7) 2_756 2_666
N1 Ca1 Ca1 66.73(7) 2_666 2_666
O1 Ca1 Ca1 79.75(7) . 2_756
O5 Ca1 Ca1 108.47(7) . 2_756
O6 Ca1 Ca1 64.24(7) . 2_756
O3 Ca1 Ca1 111.25(6) . 2_756
O3 Ca1 Ca1 155.85(7) 2_666 2_756
O4 Ca1 Ca1 35.30(6) . 2_756
O4 Ca1 Ca1 35.19(6) 2_756 2_756
N1 Ca1 Ca1 130.53(7) 2_666 2_756
Ca1 Ca1 Ca1 142.45(4) 2_666 2_756
C1 O1 Ca1 133.8(2) . .
Ca1 O3 Ca1 107.21(9) . 2_666
Ca1 O3 H3A 110.3 . .
Ca1 O3 H3A 110.3 2_666 .
Ca1 O3 H3B 110.3 . .
Ca1 O3 H3B 110.3 2_666 .
H3A O3 H3B 108.5 . .
Ca1 O4 Ca1 109.50(10) . 2_756
Ca1 O4 H4A 112.5(10) . .
Ca1 O4 H4A 95(3) 2_756 .
Ca1 O4 H4B 111.0(10) . .
Ca1 O4 H4B 119(2) 2_756 .
H4A O4 H4B 108.8(17) . .
Ca1 O5 H5A 109(4) . .
Ca1 O5 H5B 110(4) . .
H5A O5 H5B 110.8(18) . .
Ca1 O6 H6A 114.2(11) . .
Ca1 O6 H6B 112.0(10) . .
H6A O6 H6B 112.9(18) . .
C1 N1 N2 107.7(3) . .
C1 N1 Ca1 134.8(2) . 2_666
N2 N1 Ca1 117.2(2) . 2_666
C2 N2 N1 109.4(3) . .
C2 N3 N4 129.0(3) . .
C2 N3 C1 108.0(3) . .
N4 N3 C1 123.0(3) . .
N5 N4 N3 109.5(3) . .
N4 N5 N6 111.7(3) . .
N5 N6 C4 131.7(3) . .
N5 N6 C3 121.8(3) . .
C4 N6 C3 106.4(3) . .
C3 N7 N8 108.2(3) . .
C4 N8 N7 108.7(3) . .
O1 C1 N1 129.8(3) . .
O1 C1 N3 123.9(3) . .
N1 C1 N3 106.3(3) . .
N2 C2 N3 108.6(3) . .
N2 C2 H2 125.7 . .
N3 C2 H2 125.7 . .
O2 C3 N7 129.1(3) . .
O2 C3 N6 123.2(3) . .
N7 C3 N6 107.6(3) . .
N8 C4 N6 109.0(3) . .
N8 C4 H4 125.5 . .
N6 C4 H4 125.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O1 2.404(3) .
Ca1 O5 2.426(3) .
Ca1 O6 2.429(3) .
Ca1 O3 2.511(3) .
Ca1 O3 2.523(3) 2_666
Ca1 O4 2.577(3) .
Ca1 O4 2.584(3) 2_756
Ca1 N1 2.591(3) 2_666
Ca1 Ca1 4.0521(18) 2_666
Ca1 Ca1 4.2154(19) 2_756
O1 C1 1.258(4) .
O2 C3 1.259(4) .
O3 Ca1 2.523(3) 2_666
O3 H3A 0.9900 .
O3 H3B 0.9900 .
O4 Ca1 2.584(3) 2_756
O4 H4A 0.841(10) .
O4 H4B 0.849(10) .
O5 H5A 0.840(10) .
O5 H5B 0.838(10) .
O6 H6A 0.824(10) .
O6 H6B 0.837(10) .
N1 C1 1.342(4) .
N1 N2 1.404(4) .
N1 Ca1 2.591(3) 2_666
N2 C2 1.300(5) .
N3 C2 1.367(4) .
N3 N4 1.385(4) .
N3 C1 1.409(4) .
N4 N5 1.257(4) .
N5 N6 1.369(4) .
N6 C4 1.390(4) .
N6 C3 1.404(4) .
N7 C3 1.324(4) .
N7 N8 1.408(4) .
N8 C4 1.298(5) .
C2 H2 0.9500 .
C4 H4 0.9500 .
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
O5 Ca1 O1 C1 -89.3(3) . .
O6 Ca1 O1 C1 167.7(3) . .
O3 Ca1 O1 C1 49.5(3) . .
O3 Ca1 O1 C1 -25.5(3) 2_666 .
O4 Ca1 O1 C1 129.6(3) . .
O4 Ca1 O1 C1 -159.1(3) 2_756 .
N1 Ca1 O1 C1 21.7(4) 2_666 .
Ca1 Ca1 O1 C1 11.5(3) 2_666 .
Ca1 Ca1 O1 C1 165.1(3) 2_756 .
O1 Ca1 O3 Ca1 -82.52(10) . 2_666
O5 Ca1 O3 Ca1 33.23(18) . 2_666
O6 Ca1 O3 Ca1 133.79(10) . 2_666
O3 Ca1 O3 Ca1 0.0 2_666 2_666
O4 Ca1 O3 Ca1 -168.90(11) . 2_666
O4 Ca1 O3 Ca1 -132.07(12) 2_756 2_666
N1 Ca1 O3 Ca1 78.48(10) 2_666 2_666
Ca1 Ca1 O3 Ca1 -154.76(7) 2_756 2_666
O1 Ca1 O4 Ca1 81.29(10) . 2_756
O5 Ca1 O4 Ca1 -44.11(17) . 2_756
O6 Ca1 O4 Ca1 -75.74(11) . 2_756
O3 Ca1 O4 Ca1 156.80(11) . 2_756
O3 Ca1 O4 Ca1 135.52(15) 2_666 2_756
O4 Ca1 O4 Ca1 0.0 2_756 2_756
N1 Ca1 O4 Ca1 -138.95(10) 2_666 2_756
Ca1 Ca1 O4 Ca1 149.56(7) 2_666 2_756
C1 N1 N2 C2 1.2(4) . .
Ca1 N1 N2 C2 -174.1(3) 2_666 .
C2 N3 N4 N5 6.8(5) . .
C1 N3 N4 N5 -176.7(3) . .
N3 N4 N5 N6 -178.2(3) . .
N4 N5 N6 C4 0.6(6) . .
N4 N5 N6 C3 -179.0(3) . .
C3 N7 N8 C4 0.0(4) . .
Ca1 O1 C1 N1 -8.5(6) . .
Ca1 O1 C1 N3 170.8(2) . .
N2 N1 C1 O1 178.3(4) . .
Ca1 N1 C1 O1 -7.6(6) 2_666 .
N2 N1 C1 N3 -1.1(4) . .
Ca1 N1 C1 N3 172.9(2) 2_666 .
C2 N3 C1 O1 -178.8(4) . .
N4 N3 C1 O1 4.1(6) . .
C2 N3 C1 N1 0.7(4) . .
N4 N3 C1 N1 -176.4(3) . .
N1 N2 C2 N3 -0.7(4) . .
N4 N3 C2 N2 176.9(4) . .
C1 N3 C2 N2 0.0(4) . .
N8 N7 C3 O2 -179.9(4) . .
N8 N7 C3 N6 -0.1(4) . .
N5 N6 C3 O2 -0.4(6) . .
C4 N6 C3 O2 180.0(3) . .
N5 N6 C3 N7 179.8(3) . .
C4 N6 C3 N7 0.2(4) . .
N7 N8 C4 N6 0.1(4) . .
N5 N6 C4 N8 -179.8(4) . .
C3 N6 C4 N8 -0.2(4) . .
