#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:22:03 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060341.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_7060341
loop_
_publ_author_name
'Zhu, Jiaping'
'Xu, Jielai'
'Yao, Chaojian'
'Zhan, Tong'
'Liu, Weibing'
'Tan, Hua'
_publ_section_title
;
 A new 3D Ag(i)-based high-energy metal organic frameworks (HE-MOFs):
 synthesis, crystal structure and explosive performance
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3552
_journal_page_last               3558
_journal_paper_doi               10.1039/D0NJ05744D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C4 H10 N10, 2(N O3)'
_chemical_formula_sum            'C4 H10 N12 O6'
_chemical_formula_weight         322.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-01-19 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                73.521(12)
_cell_angle_beta                 89.005(3)
_cell_angle_gamma                75.832(5)
_cell_formula_units_Z            1
_cell_length_a                   6.672(2)
_cell_length_b                   6.9096(18)
_cell_length_c                   6.992(2)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.00
_cell_volume                     299.22(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       Bruker
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1823
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.676
_diffrn_reflns_theta_min         3.043
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0468 before and 0.0256 after correction.
The Ratio of minimum to maximum transmission is 0.8474.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       block
_exptl_crystal_F_000             166
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0433
_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)+(0.0450P)²+0.1861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1043
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1108
_reflns_number_total             1311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05744d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060341--7060342.cif.'
_cod_database_code               7060341
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2.a Rotating group:
 N4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2)
2.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
;
_shelx_res_file
;
TITL 1 P -1 R = 0.09 New:P-1
    1.res
    created by SHELXL-2018/3 at 21:58:13 on 16-Aug-2020
CELL 0.71073 6.672 6.9096 6.992 73.521 89.005 75.832
ZERR 1 0.002 0.0018 0.002 0.012 0.003 0.005
LATT 1
SFAC C H N O
UNIT 4 10 12 6

L.S. 5
PLAN  5
TEMP -173
CONF
MORE -1
BOND $H
fmap 2
acta
OMIT -8 1 2
OMIT -8 1 1
REM <olex2.extras>
REM <HklSrc "%.\\1.hkl">
REM </olex2.extras>

WGHT    0.045000    0.186100
FVAR       1.13630
N1    3    0.254795    0.185730    0.902008    11.00000    0.01353    0.00890 =
         0.01642    0.00124   -0.00067   -0.00067
N2    3    0.237956    0.391138    0.798895    11.00000    0.01022    0.00720 =
         0.02018    0.00169   -0.00291    0.00143
AFIX  43
H2    2    0.119807    0.482243    0.751884    11.00000   -1.20000
AFIX   0
N3    3    0.465441    0.615122    0.690154    11.00000    0.01160    0.00839 =
         0.02459    0.00178   -0.00134   -0.00171
AFIX  93
H3A   2    0.365187    0.725829    0.634219    11.00000   -1.20000
H3B   2    0.594831    0.624102    0.687031    11.00000   -1.20000
AFIX   0
N4    3    0.775581    0.247512    0.872200    11.00000    0.00765    0.01272 =
         0.02005   -0.00111   -0.00400   -0.00081
AFIX   7
H4A   2    0.838072    0.196841    0.982049    11.00000   -1.20000
H4B   2    0.825221    0.148143    0.815499    11.00000   -1.20000
AFIX   0
N5    3    0.562938    0.256470    0.871306    11.00000    0.00960    0.00798 =
         0.01484   -0.00058   -0.00025   -0.00158
C1    1    0.453020    0.107511    0.944068    11.00000    0.01313    0.00981 =
         0.01225   -0.00092    0.00039   -0.00293
C2    1    0.421772    0.435733    0.778670    11.00000    0.01197    0.00886 =
         0.01190   -0.00204   -0.00176    0.00019

O1    4    0.879552    0.666287    0.623571    11.00000    0.01505    0.00978 =
         0.03514   -0.00448   -0.00502   -0.00102
O2    4    0.703111    0.976754    0.616546    11.00000    0.01122    0.01234 =
         0.02124   -0.00036   -0.00062    0.00306
O3    4    1.030487    0.877173    0.709601    11.00000    0.01265    0.01813 =
         0.01690   -0.00135   -0.00253   -0.00598
N6    3    0.870149    0.842384    0.649285    11.00000    0.01068    0.01118 =
         0.01349    0.00091   -0.00017   -0.00235
HKLF 4 1 -1 0 0 0 0.5 0.5 0 1 0




REM  1 P -1 R = 0.09 New:P-1
REM wR2 = 0.1043, GooF = S = 1.133, Restrained GooF = 1.133 for all data
REM R1 = 0.0433 for 1108 Fo > 4sig(Fo) and 0.0550 for all 1311 data
REM 101 parameters refined using 0 restraints

END

WGHT      0.0452      0.1852

REM Highest difference peak  0.319,  deepest hole -0.316,  1-sigma level  0.063
Q1    1   0.5000  0.0000  1.0000  10.50000  0.05    0.32
Q2    1   0.5238  0.1633  0.9112  11.00000  0.05    0.26
Q3    1   1.0180  0.9981  0.7004  11.00000  0.05    0.22
Q4    1   0.7564  1.0880  0.6431  11.00000  0.05    0.21
Q5    1   0.4999  0.3539  0.8238  11.00000  0.05    0.20
;
_shelx_res_checksum              55795
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
N1 N 0.2548(3) 0.1857(2) 0.9020(3) 0.0144(4) Uani 1 1 d . . . . .
N2 N 0.2380(2) 0.3911(2) 0.7989(3) 0.0143(4) Uani 1 1 d . . . . .
H2 H 0.119807 0.482243 0.751884 0.017 Uiso 1 1 calc R U . . .
N3 N 0.4654(3) 0.6151(2) 0.6902(3) 0.0164(4) Uani 1 1 d . . . . .
H3A H 0.365187 0.725829 0.634219 0.020 Uiso 1 1 calc R U . . .
H3B H 0.594831 0.624102 0.687031 0.020 Uiso 1 1 calc R U . . .
N4 N 0.7756(2) 0.2475(2) 0.8722(3) 0.0145(4) Uani 1 1 d . . . . .
H4A H 0.838072 0.196841 0.982049 0.017 Uiso 1 1 d R U . . .
H4B H 0.825221 0.148143 0.815499 0.017 Uiso 1 1 d R U . . .
N5 N 0.5629(2) 0.2565(2) 0.8713(2) 0.0115(4) Uani 1 1 d . . . . .
C1 C 0.4530(3) 0.1075(3) 0.9441(3) 0.0122(4) Uani 1 1 d . . . . .
C2 C 0.4218(3) 0.4357(3) 0.7787(3) 0.0116(4) Uani 1 1 d . . . . .
O1 O 0.8796(2) 0.6663(2) 0.6236(2) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.7031(2) 0.9768(2) 0.6165(2) 0.0170(3) Uani 1 1 d . . . . .
O3 O 1.0305(2) 0.8772(2) 0.7096(2) 0.0163(3) Uani 1 1 d . . . . .
N6 N 0.8701(2) 0.8424(2) 0.6493(2) 0.0128(4) Uani 1 1 d . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0135(8) 0.0089(7) 0.0164(9) 0.0012(6) -0.0007(6) -0.0007(6)
N2 0.0102(8) 0.0072(7) 0.0202(9) 0.0017(6) -0.0029(6) 0.0014(6)
N3 0.0116(8) 0.0084(8) 0.0246(10) 0.0018(7) -0.0013(7) -0.0017(6)
N4 0.0077(8) 0.0127(8) 0.0201(9) -0.0011(7) -0.0040(6) -0.0008(6)
N5 0.0096(8) 0.0080(7) 0.0148(8) -0.0006(6) -0.0002(6) -0.0016(6)
C1 0.0131(9) 0.0098(9) 0.0123(9) -0.0009(7) 0.0004(7) -0.0029(7)
C2 0.0120(9) 0.0089(8) 0.0119(9) -0.0020(7) -0.0018(7) 0.0002(7)
O1 0.0151(7) 0.0098(7) 0.0351(9) -0.0045(6) -0.0050(6) -0.0010(6)
O2 0.0112(7) 0.0123(7) 0.0212(8) -0.0004(6) -0.0006(6) 0.0031(5)
O3 0.0126(7) 0.0181(7) 0.0169(7) -0.0014(6) -0.0025(5) -0.0060(6)
N6 0.0107(8) 0.0112(8) 0.0135(8) 0.0009(6) -0.0002(6) -0.0023(6)
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'
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
C1 N1 N2 104.25(15) . . ?
N1 N2 H2 124.0 . . ?
C2 N2 N1 111.93(15) . . ?
C2 N2 H2 124.0 . . ?
H3A N3 H3B 120.0 . . ?
C2 N3 H3A 120.0 . . ?
C2 N3 H3B 120.0 . . ?
H4A N4 H4B 100.6 . . ?
N5 N4 H4A 115.4 . . ?
N5 N4 H4B 102.2 . . ?
C1 N5 N4 132.68(15) . . ?
C2 N5 N4 120.81(15) . . ?
C2 N5 C1 106.45(15) . . ?
N1 C1 N5 111.31(16) . . ?
N1 C1 C1 124.6(2) . 2_657 ?
N5 C1 C1 124.1(2) . 2_657 ?
N2 C2 N5 106.05(16) . . ?
N3 C2 N2 128.91(17) . . ?
N3 C2 N5 125.04(17) . . ?
O2 N6 O1 119.67(15) . . ?
O2 N6 O3 121.10(16) . . ?
O3 N6 O1 119.22(15) . . ?
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
N1 N2 1.375(2) . ?
N1 C1 1.304(3) . ?
N2 H2 0.8800 . ?
N2 C2 1.332(2) . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
N3 C2 1.319(3) . ?
N4 H4A 0.8206 . ?
N4 H4B 0.8814 . ?
N4 N5 1.405(2) . ?
N5 C1 1.384(2) . ?
N5 C2 1.355(2) . ?
C1 C1 1.454(4) 2_657 ?
O1 N6 1.266(2) . ?
O2 N6 1.240(2) . ?
O3 N6 1.257(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C2 N3 -179.7(2) . . . . ?
N1 N2 C2 N5 -0.4(2) . . . . ?
N2 N1 C1 N5 0.1(2) . . . . ?
N2 N1 C1 C1 179.1(2) . . . 2_657 ?
N4 N5 C1 N1 -177.45(18) . . . . ?
N4 N5 C1 C1 3.5(4) . . . 2_657 ?
N4 N5 C2 N2 177.95(16) . . . . ?
N4 N5 C2 N3 -2.7(3) . . . . ?
C1 N1 N2 C2 0.2(2) . . . . ?
C1 N5 C2 N2 0.4(2) . . . . ?
C1 N5 C2 N3 179.73(19) . . . . ?
C2 N5 C1 N1 -0.3(2) . . . . ?
C2 N5 C1 C1 -179.3(2) . . . 2_657 ?
