#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:06:13 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/18/7041814.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_7041814
loop_
_publ_author_name
'Yang, Qi'
'Song, Xiaxia'
'Zhang, Wendou'
'Hou, Lei'
'Gong, Qibing'
'Xie, Gang'
'Wei, Qing'
'Chen, Sanping'
'Gao, Shengli'
_publ_section_title
;
 Three new energetic complexes with N,N-bis(1H-tetrazole-5-yl)-amine as
 high energy density materials: syntheses, structures, characterization
 and effects on the thermal decomposition of RDX.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2626
_journal_page_last               2634
_journal_paper_doi               10.1039/c6dt04439e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C2 H3 N9 O Pb'
_chemical_formula_sum            'C2 H3 N9 O Pb'
_chemical_formula_weight         376.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.778(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6068(16)
_cell_length_b                   6.5724(10)
_cell_length_c                   11.3962(17)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.23
_cell_volume                     732.50(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    23.008
_exptl_absorpt_correction_T_max  0.126
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    3.412
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4596
_refine_diff_density_max         2.373
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+1.9563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1294
_reflns_number_total             1437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04439e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' 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 7041813--7041814.cif.
;
_cod_database_code               7041814
_shelx_shelxl_version_number     2014/7
_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   0.081
_shelx_estimated_absorpt_t_max   0.231
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
N6 N 0.4022(6) 0.2721(9) 0.7218(5) 0.0173(12) Uani 1 1 d . .
N7 N 0.3625(6) 0.2505(10) 0.8205(5) 0.0197(12) Uani 1 1 d . .
N1 N 0.8244(6) 0.2593(9) 0.6734(5) 0.0176(12) Uani 1 1 d . .
Pb1 Pb 1.22962(2) 0.08019(4) 0.99983(2) 0.01401(14) Uani 1 1 d . .
N3 N 0.9553(6) 0.1087(9) 0.8484(6) 0.0169(13) Uani 1 1 d . .
N2 N 0.9524(6) 0.1938(9) 0.7439(6) 0.0206(14) Uani 1 1 d . .
C1 C 0.7503(7) 0.2059(10) 0.7390(6) 0.0119(13) Uani 1 1 d . .
N9 N 0.5825(6) 0.1837(8) 0.8927(5) 0.0146(12) Uani 1 1 d . .
N5 N 0.6135(6) 0.2404(9) 0.6976(5) 0.0164(12) Uani 1 1 d . U
H1 H 0.5715 0.2717 0.6186 0.020 Uiso 1 1 calc R U
N4 N 0.8277(6) 0.1142(8) 0.8493(5) 0.0137(12) Uani 1 1 d . .
N8 N 0.4693(6) 0.1983(9) 0.9218(5) 0.0179(13) Uani 1 1 d . .
C2 C 0.5361(6) 0.2299(10) 0.7703(6) 0.0111(12) Uani 1 1 d . .
O1 O 1.1056(6) 0.3684(9) 1.0861(5) 0.0305(13) Uani 1 1 d . .
H1A H 1.1119 0.4895 1.0628 0.046 Uiso 1 1 d R U
H1B H 1.0331 0.3360 1.0966 0.046 Uiso 1 1 d R U
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'
Pb Pb -3.3944 10.1111 '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'
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
C2 N6 N7 104.9(5) . .
C2 N6 Pb1 134.1(4) . 4_465
N7 N6 Pb1 120.5(4) . 4_465
N8 N7 N6 108.5(5) . .
C1 N1 N2 105.0(5) . .
C1 N1 Pb1 126.5(4) . 2_756
N2 N1 Pb1 123.0(4) . 2_756
N4 Pb1 N9 70.36(18) 3_757 3_757
N4 Pb1 N6 77.61(18) 3_757 4_666
N9 Pb1 N6 70.87(18) 3_757 4_666
N4 Pb1 O1 79.53(18) 3_757 .
N9 Pb1 O1 134.28(17) 3_757 .
N6 Pb1 O1 69.59(17) 4_666 .
N4 Pb1 N3 89.20(18) 3_757 .
N9 Pb1 N3 141.37(18) 3_757 .
N6 Pb1 N3 137.77(18) 4_666 .
O1 Pb1 N3 68.61(17) . .
N4 Pb1 N1 93.73(18) 3_757 2_746
N9 Pb1 N1 74.69(17) 3_757 2_746
N6 Pb1 N1 145.43(18) 4_666 2_746
O1 Pb1 N1 142.37(17) . 2_746
N3 Pb1 N1 74.37(17) . 2_746
N2 N3 N4 108.9(5) . .
N2 N3 Pb1 104.3(4) . .
N4 N3 Pb1 144.2(4) . .
N3 N2 N1 110.0(6) . .
N1 C1 N4 111.4(6) . .
N1 C1 N5 123.1(6) . .
N4 C1 N5 125.5(6) . .
C2 N9 N8 103.7(5) . .
C2 N9 Pb1 124.1(4) . 3_757
N8 N9 Pb1 121.6(4) . 3_757
C1 N5 C2 126.0(6) . .
C1 N5 H1 117.0 . .
C2 N5 H1 117.0 . .
C1 N4 N3 104.7(5) . .
C1 N4 Pb1 132.4(5) . 3_757
N3 N4 Pb1 121.4(4) . 3_757
N7 N8 N9 110.3(5) . .
N9 C2 N6 112.6(6) . .
N9 C2 N5 125.6(6) . .
N6 C2 N5 121.8(6) . .
Pb1 O1 H1A 115.7 . .
Pb1 O1 H1B 118.1 . .
H1A O1 H1B 117.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N6 C2 1.339(8) .
N6 N7 1.353(8) .
N6 Pb1 2.666(6) 4_465
N7 N8 1.312(8) .
N1 C1 1.324(8) .
N1 N2 1.352(8) .
N1 Pb1 2.793(6) 2_756
Pb1 N4 2.402(6) 3_757
Pb1 N9 2.567(5) 3_757
Pb1 N6 2.666(6) 4_666
Pb1 O1 2.700(6) .
Pb1 N3 2.756(6) .
Pb1 N1 2.793(6) 2_746
N3 N2 1.305(8) .
N3 N4 1.358(9) .
C1 N4 1.348(8) .
C1 N5 1.360(8) .
N9 C2 1.323(8) .
N9 N8 1.367(8) .
N9 Pb1 2.567(5) 3_757
N5 C2 1.375(9) .
N5 H1 0.8600 .
N4 Pb1 2.402(6) 3_757
O1 H1A 0.8500 .
O1 H1B 0.8500 .
