#------------------------------------------------------------------------------
#$Date: 2017-06-14 04:30:35 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/02/7120267.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_7120267
loop_
_publ_author_name
'Shen, Cheng'
'liu, yang'
'Zhu, Zhongqin'
'Xu, Yuangang'
'Lu, Ming'
_publ_section_title
;
 Self-assembly of silver(I)-based high-energy metal-organic frameworks
 (HE-MOFs) at ambient temperature and pressure: synthesis, structure and
 superior explosive performance
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03869K
_journal_year                    2017
_chemical_formula_moiety         'C3 H2 Ag N5 O6'
_chemical_formula_sum            'C3 H2 Ag N5 O6'
_chemical_formula_weight         311.97
_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   difmap
_audit_creation_date             2017-04-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-04-19 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.245(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.346(2)
_cell_length_b                   5.3225(11)
_cell_length_c                   14.977(3)
_cell_measurement_reflns_used    2903
_cell_measurement_temperature    205
_cell_measurement_theta_max      27.657
_cell_measurement_theta_min      2.773
_cell_volume                     808.9(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      205.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5618
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.737
_diffrn_reflns_theta_min         2.007
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1188 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.6837.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.562
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0463P)²+0.1452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1675
_reflns_number_total             1873
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc03869k2.cif
_cod_data_source_block           mo_2017264-nlg-x-87_0m
_cod_database_code               7120267
_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 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B)
;
_shelx_shelxl_version_number     2014/7
_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_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.17384(2) 0.64281(5) 0.77375(2) 0.03633(12) Uani 1 1 d . . .
O1 O 0.0005(2) 0.4046(4) 0.82075(14) 0.0301(4) Uani 1 1 d . . .
H1A H 0.0362 0.3171 0.8637 0.045 Uiso 1 1 d R . .
H1B H -0.0518 0.5093 0.8431 0.045 Uiso 1 1 d R . .
O2 O 0.4587(2) 0.8216(4) 0.72199(13) 0.0277(4) Uani 1 1 d . . .
O3 O 0.1838(2) 0.2799(4) 0.65150(13) 0.0309(5) Uani 1 1 d . . .
O4 O 0.0702(2) 0.2290(4) 0.51499(14) 0.0325(5) Uani 1 1 d . A -1
O5 O 0.1272(2) 0.5303(4) 0.39190(12) 0.0311(5) Uani 1 1 d . . .
O6 O 0.2699(2) 0.8196(4) 0.44261(14) 0.0291(4) Uani 1 1 d . . .
N1 N 0.3323(2) 0.7389(5) 0.68523(15) 0.0244(5) Uani 1 1 d . . .
N2 N 0.5428(2) 0.7768(5) 0.66422(15) 0.0261(5) Uani 1 1 d . . .
N3 N 0.5357(2) 0.5740(5) 0.52696(15) 0.0229(4) Uani 1 1 d . . .
N4 N 0.1561(2) 0.3425(4) 0.56917(15) 0.0217(5) Uani 1 1 d . . .
N5 N 0.2046(2) 0.6288(4) 0.45615(15) 0.0224(5) Uani 1 1 d . . .
C1 C 0.4719(3) 0.6631(5) 0.59422(18) 0.0208(5) Uani 1 1 d . . .
C2 C 0.3384(3) 0.6429(4) 0.60636(17) 0.0197(5) Uani 1 1 d . . .
C3 C 0.2262(2) 0.5403(5) 0.54374(16) 0.0205(5) Uani 1 1 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'
Ag Ag -0.8971 1.1015 '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
O1 Ag1 O1 87.85(5) . 2_556
O1 Ag1 O5 78.57(6) 2_556 4_576
O1 Ag1 O5 84.58(7) . 4_576
O1 Ag1 O6 128.42(7) 2_556 4_576
O1 Ag1 O6 85.38(7) . 4_576
O6 Ag1 O5 49.91(6) 4_576 4_576
N1 Ag1 O1 156.50(8) . .
N1 Ag1 O1 93.74(8) . 2_556
N1 Ag1 O5 118.73(8) . 4_576
N1 Ag1 O6 111.29(7) . 4_576
Ag1 O1 Ag1 128.75(9) . 2_546
Ag1 O1 H1A 107.1 2_546 .
Ag1 O1 H1A 106.3 . .
Ag1 O1 H1B 108.9 . .
Ag1 O1 H1B 98.0 2_546 .
H1A O1 H1B 105.9 . .
N2 O2 N1 111.19(19) . .
N5 O5 Ag1 93.90(16) . 4_575
N5 O6 Ag1 96.08(15) . 4_575
O2 N1 Ag1 123.41(15) . .
C2 N1 Ag1 126.03(19) . .
C2 N1 O2 106.0(2) . .
C1 N2 O2 105.2(2) . .
N3 N3 C1 112.1(3) 3_666 .
O3 N4 C3 116.3(2) . .
O4 N4 O3 120.8(2) . .
O4 N4 C3 122.9(2) . .
O5 N5 O6 120.1(2) . .
O5 N5 C3 123.9(2) . .
O6 N5 C3 116.0(2) . .
N2 C1 N3 117.9(2) . .
N2 C1 C2 109.7(2) . .
N3 C1 C2 132.2(2) . .
N1 C2 C1 107.7(2) . .
N1 C2 C3 124.2(3) . .
C1 C2 C3 128.1(2) . .
N4 C3 C2 120.6(2) . .
N5 C3 N4 122.2(2) . .
N5 C3 C2 116.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.411(2) .
Ag1 O1 2.491(2) 2_556
Ag1 O5 2.593(2) 4_576
Ag1 O6 2.539(2) 4_576
Ag1 N1 2.357(2) .
O1 Ag1 2.491(2) 2_546
O1 H1A 0.8218 .
O1 H1B 0.8868 .
O2 N1 1.388(3) .
O2 N2 1.362(3) .
O3 N4 1.255(3) .
O4 N4 1.237(3) .
O5 Ag1 2.593(2) 4_575
O5 N5 1.241(3) .
O6 Ag1 2.539(2) 4_575
O6 N5 1.258(3) .
N1 C2 1.300(3) .
N2 C1 1.305(3) .
N3 N3 1.259(4) 3_666
N3 C1 1.391(4) .
N4 C3 1.374(3) .
N5 C3 1.371(3) .
C1 C2 1.431(4) .
C2 C3 1.450(3) .
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
O1 H1A O4 0.82 2.24 2.945(3) 144.4 4_566
O1 H1A O5 0.82 2.08 2.769(3) 141.2 4_566
O1 H1B O3 0.89 2.00 2.848(3) 160.2 2_556
O1 H1B O4 0.89 2.47 3.205(3) 141.2 2_556
O1 H1B N4 0.89 2.57 3.438(3) 167.5 2_556
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
Ag1 O5 N5 O6 -1.3(2) 4_575
Ag1 O5 N5 C3 179.6(2) 4_575
Ag1 O6 N5 O5 1.3(3) 4_575
Ag1 O6 N5 C3 -179.49(19) 4_575
Ag1 N1 C2 C1 -155.80(17) .
Ag1 N1 C2 C3 25.2(4) .
O2 N1 C2 C1 0.8(3) .
O2 N1 C2 C3 -178.2(2) .
O2 N2 C1 N3 -174.4(2) .
O2 N2 C1 C2 2.1(3) .
O3 N4 C3 N5 -179.3(2) .
O3 N4 C3 C2 8.8(4) .
O4 N4 C3 N5 1.0(4) .
O4 N4 C3 C2 -170.9(2) .
O5 N5 C3 N4 -4.7(4) .
O5 N5 C3 C2 167.5(2) .
O6 N5 C3 N4 176.1(2) .
O6 N5 C3 C2 -11.7(3) .
N1 O2 N2 C1 -1.6(3) .
N1 C2 C3 N4 -59.8(4) .
N1 C2 C3 N5 127.9(3) .
N2 O2 N1 Ag1 157.83(17) .
N2 O2 N1 C2 0.5(3) .
N2 C1 C2 N1 -1.9(3) .
N2 C1 C2 C3 177.1(2) .
N3 N3 C1 N2 166.6(3) 3_666
N3 N3 C1 C2 -8.9(5) 3_666
N3 C1 C2 N1 174.0(3) .
N3 C1 C2 C3 -7.1(5) .
C1 C2 C3 N4 121.5(3) .
C1 C2 C3 N5 -50.8(4) .
