#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:59:33 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268849 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060750.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_7060750
loop_
_publ_author_name
'Wang, Yu'
'Xu, Siyu'
'Li, Heng'
'Ma, Haixia'
'Zhang, Yazhou'
'Guo, Zhaoqi'
_publ_section_title
;
 Laser ignition of energetic complexes: impact of metal ion on laser
 initiation ability
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12705
_journal_page_last               12710
_journal_paper_doi               10.1039/D1NJ02345D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C6 H6 Ba N8 O11'
_chemical_formula_sum            'C6 H6 Ba N8 O11'
_chemical_formula_weight         503.53
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2021-06-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-11 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.334(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9777(11)
_cell_length_b                   18.001(2)
_cell_length_c                   9.8873(15)
_cell_measurement_reflns_used    1936
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.706
_cell_measurement_theta_min      2.395
_cell_volume                     1387.1(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9149
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.393
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0887 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.7706. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2832
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0321
_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)+(0.0311P)²+0.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2379
_reflns_number_total             2832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02345d2.cif
_cod_data_source_block           mo_20181209-2-ba_0m
_cod_depositor_comments
'Adding full bibliography for 7060747--7060750.cif.'
_cod_database_code               7060750
_shelx_shelxl_version_number     2018/3
_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_max   0.798
_shelx_estimated_absorpt_t_min   0.666
_olex2_refinement_description
;
1. Restrained distances
 O10-H10A = O10-H10B
 0.85 with sigma of 0.02
 O9-H9A = O9-H9B
 0.85 with sigma of 0.02
 O11-H11B
 0.85 with sigma of 0.002
 O9-H9A
 0.85 with sigma of 0.002
 O9-H9B
 0.85 with sigma of 0.002
 O10-H10A
 0.85 with sigma of 0.002
 O10-H10B
 0.85 with sigma of 0.002
 O11-H11A
 0.85 with sigma of 0.002
 O11-H11B \\sim O11-H11A \\sim O10-H10B \\sim O10-H10A \\sim O9-H9B \\sim O9-H9A
 with sigma of 0.02
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O -0.0724(5) 0.3896(2) 0.8442(4) 0.0213(8) Uani 1 1 d D . . . .
O11 O 0.0678(4) 0.47160(18) 0.3775(3) 0.0146(7) Uani 1 1 d D . . . .
O9 O -0.0777(4) 0.23550(19) 0.5974(3) 0.0165(7) Uani 1 1 d D . . . .
N3 N 0.6360(4) 0.38035(18) 0.5202(3) 0.0091(7) Uani 1 1 d . . . . .
O8 O 0.1332(4) 0.26353(18) 0.4026(3) 0.0162(7) Uani 1 1 d . . . . .
N6 N 0.6699(5) 0.6132(2) 0.8612(4) 0.0129(8) Uani 1 1 d . . . . .
N4 N 0.3589(4) 0.3572(2) 0.5299(3) 0.0096(7) Uani 1 1 d . . . . .
N1 N 0.3603(4) 0.4686(2) 0.7284(3) 0.0106(8) Uani 1 1 d . . . . .
N2 N 0.6260(4) 0.5071(2) 0.7102(3) 0.0106(8) Uani 1 1 d . . . . .
O4 O 0.8267(4) 0.61060(19) 0.8678(4) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.5697(5) 0.5513(2) 0.8014(4) 0.0101(9) Uani 1 1 d . . . . .
C1 C 0.4965(5) 0.4584(2) 0.6718(4) 0.0098(9) Uani 1 1 d . . . . .
O3 O 0.5975(4) 0.66809(19) 0.8937(3) 0.0213(8) Uani 1 1 d . . . . .
C2 C 0.4060(5) 0.5279(2) 0.8126(4) 0.0104(9) Uani 1 1 d . . . . .
N5 N 0.3049(4) 0.5520(2) 0.9069(4) 0.0120(8) Uani 1 1 d . . . . .
O1 O 0.1545(4) 0.5306(2) 0.8887(3) 0.0243(8) Uani 1 1 d . . . . .
O2 O 0.3718(4) 0.59039(19) 1.0058(3) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.5010(5) 0.3987(2) 0.5730(4) 0.0097(9) Uani 1 1 d . . . . .
C5 C 0.4057(5) 0.3086(2) 0.4426(4) 0.0102(9) Uani 1 1 d . . . . .
Ba1 Ba 0.03895(3) 0.37915(2) 0.60071(2) 0.01038(10) Uani 1 1 d . . . . .
C6 C 0.5764(5) 0.3232(2) 0.4360(4) 0.0101(9) Uani 1 1 d . . . . .
O7 O 0.3091(4) 0.21208(18) 0.2921(3) 0.0189(7) Uani 1 1 d . . . . .
N8 N 0.2766(4) 0.2576(2) 0.3734(3) 0.0112(8) Uani 1 1 d . . . . .
O5 O 0.8075(4) 0.33015(18) 0.3341(3) 0.0163(7) Uani 1 1 d . . . . .
O6 O 0.6485(4) 0.23047(18) 0.3004(3) 0.0210(8) Uani 1 1 d . . . . .
N7 N 0.6823(4) 0.2917(2) 0.3515(3) 0.0113(8) Uani 1 1 d . . . . .
H11A H 0.160(3) 0.473(3) 0.348(5) 0.05(2) Uiso 1 1 d D . . . .
H10A H -0.157(8) 0.365(4) 0.800(11) 0.21(6) Uiso 1 1 d D . . . .
H9A H -0.003(4) 0.205(2) 0.582(5) 0.023(15) Uiso 1 1 d D . . . .
H11B H -0.018(5) 0.459(3) 0.315(4) 0.05(2) Uiso 1 1 d D . . . .
H10B H -0.033(8) 0.426(2) 0.895(5) 0.07(3) Uiso 1 1 d D . . . .
H9B H -0.117(8) 0.221(4) 0.666(4) 0.09(3) 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'
Ba Ba -0.3244 2.2819 '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'
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
_geom_angle_publ_flag
Ba1 O11 Ba1 115.09(11) . 3_566 ?
C4 N3 Ba1 140.3(3) . 1_655 ?
C4 N3 C6 102.9(3) . . ?
C6 N3 Ba1 111.0(2) . 1_655 ?
N8 O8 Ba1 124.8(2) . . ?
O4 N6 C3 117.5(4) . . ?
O3 N6 O4 123.0(4) . . ?
O3 N6 C3 119.2(3) . . ?
C4 N4 Ba1 126.1(3) . . ?
C5 N4 C4 103.6(3) . . ?
C5 N4 Ba1 130.2(3) . . ?
C1 N1 C2 103.2(3) . . ?
C1 N1 Ba1 116.1(3) . . ?
C2 N1 Ba1 139.4(3) . . ?
C1 N2 C3 103.1(3) . . ?
N2 C3 N6 120.1(4) . . ?
N2 C3 C2 109.0(4) . . ?
C2 C3 N6 130.7(4) . . ?
N1 C1 N2 115.9(4) . . ?
N1 C1 C4 121.3(4) . . ?
N2 C1 C4 122.8(4) . . ?
N1 C2 C3 108.7(4) . . ?
N1 C2 N5 121.7(4) . . ?
C3 C2 N5 129.0(4) . . ?
O1 N5 C2 118.5(4) . . ?
O2 N5 C2 119.0(3) . . ?
O2 N5 O1 122.4(4) . . ?
N3 C4 N4 115.7(4) . . ?
N3 C4 C1 125.6(4) . . ?
N4 C4 C1 118.8(4) . . ?
N4 C5 C6 108.4(4) . . ?
N4 C5 N8 117.0(4) . . ?
C6 C5 N8 134.5(4) . . ?
O10 Ba1 O11 73.15(10) . 3_566 ?
O10 Ba1 O11 138.05(10) . . ?
O10 Ba1 O9 84.42(10) . . ?
O10 Ba1 N3 73.54(10) . 1_455 ?
O10 Ba1 O8 141.08(10) . . ?
O10 Ba1 N4 135.09(10) . . ?
O10 Ba1 N1 90.08(10) . . ?
O10 Ba1 Ba1 105.42(8) . 3_566 ?
O10 Ba1 O7 79.03(9) . 4_566 ?
O10 Ba1 O5 122.37(10) . 1_455 ?
O11 Ba1 O11 64.92(11) . 3_566 ?
O11 Ba1 N3 72.88(9) 3_566 1_455 ?
O11 Ba1 N3 92.74(9) . 1_455 ?
O11 Ba1 O8 144.15(9) 3_566 . ?
O11 Ba1 O8 80.07(9) . . ?
O11 Ba1 N4 69.97(9) . . ?
O11 Ba1 N1 79.11(9) . . ?
O11 Ba1 N1 73.12(9) 3_566 . ?
O11 Ba1 Ba1 32.64(6) . 3_566 ?
O11 Ba1 Ba1 32.28(6) 3_566 3_566 ?
O11 Ba1 O7 130.55(9) 3_566 4_566 ?
O11 Ba1 O7 130.11(8) . 4_566 ?
O11 Ba1 O5 101.88(9) 3_566 1_455 ?
O11 Ba1 O5 67.90(9) . 1_455 ?
O9 Ba1 O11 129.21(9) . . ?
O9 Ba1 O11 141.74(10) . 3_566 ?
O9 Ba1 N3 71.20(9) . 1_455 ?
O9 Ba1 O8 58.72(9) . . ?
O9 Ba1 N4 100.82(10) . . ?
O9 Ba1 N1 138.74(9) . . ?
O9 Ba1 Ba1 147.18(7) . 3_566 ?
O9 Ba1 O7 72.00(9) . 4_566 ?
O9 Ba1 O5 64.57(9) . 1_455 ?
N3 Ba1 Ba1 81.54(6) 1_455 3_566 ?
O8 Ba1 N3 102.72(8) . 1_455 ?
O8 Ba1 N1 108.85(8) . . ?
O8 Ba1 Ba1 112.40(6) . 3_566 ?
N4 Ba1 O11 117.02(10) . 3_566 ?
N4 Ba1 N3 150.55(9) . 1_455 ?
N4 Ba1 O8 52.09(9) . . ?
N4 Ba1 N1 56.81(9) . . ?
N4 Ba1 Ba1 93.93(7) . 3_566 ?
N4 Ba1 O7 61.14(9) . 4_566 ?
N4 Ba1 O5 99.23(9) . 1_455 ?
N1 Ba1 N3 145.29(9) . 1_455 ?
N1 Ba1 Ba1 73.48(6) . 3_566 ?
O7 Ba1 N3 135.62(8) 4_566 1_455 ?
O7 Ba1 O8 78.00(8) 4_566 . ?
O7 Ba1 N1 66.80(9) 4_566 . ?
O7 Ba1 Ba1 140.09(6) 4_566 3_566 ?
O5 Ba1 N3 51.46(8) 1_455 1_455 ?
O5 Ba1 O8 55.15(8) 1_455 . ?
O5 Ba1 N1 144.93(9) 1_455 . ?
O5 Ba1 Ba1 84.31(6) 1_455 3_566 ?
O5 Ba1 O7 127.57(9) 1_455 4_566 ?
N3 C6 C5 109.5(4) . . ?
N3 C6 N7 119.4(4) . . ?
C5 C6 N7 131.0(4) . . ?
N8 O7 Ba1 123.7(2) . 4_565 ?
O8 N8 C5 115.8(3) . . ?
O7 N8 O8 123.3(3) . . ?
O7 N8 C5 120.9(3) . . ?
N7 O5 Ba1 113.5(2) . 1_655 ?
O5 N7 C6 116.7(4) . . ?
O6 N7 C6 119.7(4) . . ?
O6 N7 O5 123.6(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O10 Ba1 2.745(3) . ?
O11 Ba1 2.841(3) 3_566 ?
O11 Ba1 2.813(3) . ?
O9 Ba1 2.746(3) . ?
N3 C4 1.335(5) . ?
N3 Ba1 3.142(3) 1_655 ?
N3 C6 1.345(5) . ?
O8 Ba1 3.060(3) . ?
O8 N8 1.243(4) . ?
N6 O4 1.240(5) . ?
N6 C3 1.425(5) . ?
N6 O3 1.221(5) . ?
N4 C4 1.349(5) . ?
N4 C5 1.337(5) . ?
N4 Ba1 2.815(3) . ?
N1 C1 1.338(5) . ?
N1 C2 1.356(5) . ?
N1 Ba1 3.061(3) . ?
N2 C3 1.349(5) . ?
N2 C1 1.346(5) . ?
C3 C2 1.399(6) . ?
C1 C4 1.458(6) . ?
C2 N5 1.424(5) . ?
N5 O1 1.237(4) . ?
N5 O2 1.223(4) . ?
C5 C6 1.402(6) . ?
C5 N8 1.439(5) . ?
Ba1 Ba1 4.7701(7) 3_566 ?
Ba1 O7 3.030(3) 4_566 ?
Ba1 O5 3.010(3) 1_455 ?
C6 N7 1.426(5) . ?
O7 N8 1.214(4) . ?
O5 N7 1.257(4) . ?
O6 N7 1.219(5) . ?
