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#$Date: 2019-10-28 00:15:45 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/44/4514430.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_4514430
loop_
_publ_author_name
'Wang, Tingwei'
'Zhang, Qi'
'Deng, Hu'
'Shang, Liping'
'Chen, Dong'
'Li, Yan'
'Zhu, Shunguan'
'Li, Hongzhen'
_publ_section_title
;
 Evolution of Oxidizing Inorganic Metal Salts: Ultrafast Laser Initiation
 Materials Based on Energetic Cationic Coordination Polymers.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b14353
_journal_year                    2019
_chemical_formula_sum            'C3 H6 Ag Cl N6 O5'
_chemical_formula_weight         349.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.207(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5393(4)
_cell_length_b                   8.0347(5)
_cell_length_c                   13.7715(5)
_cell_measurement_reflns_used    2052
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.857
_cell_measurement_theta_min      3.496
_cell_volume                     915.97(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4741
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.519
_diffrn_reflns_theta_min         3.534
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0416
_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)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1657
_reflns_number_total             2194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b14353_si_001.cif
_cod_data_source_block           2018-12-21-ZQ-20181218-6-1a-m1
_cod_database_code               4514430
_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   0.752
_shelx_estimated_absorpt_t_max   0.824
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ag1 Ag 0.53116(4) 0.70059(5) 0.19140(2) 0.04176(17) Uani 1 1 d . .
C1 C 1.0177(5) 0.2314(6) 0.5458(3) 0.0306(10) Uani 1 1 d . .
C2 C 0.8202(4) 0.3747(6) 0.4667(3) 0.0276(9) Uani 1 1 d . .
C3 C 0.7016(4) 0.4511(6) 0.3802(3) 0.0301(10) Uani 1 1 d . .
Cl1 Cl 0.40048(11) 0.12335(14) 0.36836(7) 0.0307(3) Uani 1 1 d . .
N1 N 1.1483(4) 0.1314(6) 0.5731(3) 0.0437(10) Uani 1 1 d . .
H1A H 1.1909 0.1126 0.6355 0.052 Uiso 1 1 calc R U
H1B H 1.1889 0.0865 0.5281 0.052 Uiso 1 1 calc R U
N2 N 0.9460(4) 0.3066(5) 0.6096(3) 0.0372(10) Uani 1 1 d . .
H2 H 0.9770 0.2986 0.6738 0.045 Uiso 1 1 calc R U
N3 N 0.8167(4) 0.3982(5) 0.5594(2) 0.0383(9) Uani 1 1 d . .
N4 N 0.5982(4) 0.5560(5) 0.4071(2) 0.0333(8) Uani 1 1 d . .
H4 H 0.6049 0.5731 0.4696 0.040 Uiso 1 1 calc R U
N5 N 0.4786(4) 0.6389(5) 0.3345(3) 0.0367(9) Uani 1 1 d . .
H5A H 0.4549 0.7332 0.3617 0.044 Uiso 1 1 calc R U
H5B H 0.3900 0.5761 0.3218 0.044 Uiso 1 1 calc R U
N6 N 0.5585(4) 0.7730(5) 0.0477(2) 0.0282(8) Uani 1 1 d . .
O1 O 0.6994(3) 0.4161(5) 0.2930(2) 0.0439(9) Uani 1 1 d . .
O2 O 0.4708(5) 0.1969(5) 0.4620(3) 0.0639(11) Uani 1 1 d . .
O3 O 0.5188(4) 0.0333(6) 0.3333(3) 0.0778(13) Uani 1 1 d . .
O4 O 0.2751(4) 0.0138(5) 0.3793(3) 0.0645(11) Uani 1 1 d . .
O5 O 0.3355(4) 0.2513(5) 0.2971(3) 0.0521(9) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
N6 Ag1 N5 174.04(11) . .
N2 C1 N6 109.2(4) . 2_645
N2 C1 N1 124.6(4) . .
N6 C1 N1 126.2(4) 2_645 .
N3 C2 N6 115.4(4) . 2_645
N3 C2 C3 123.4(4) . .
N6 C2 C3 121.2(3) 2_645 .
O1 C3 N4 124.3(4) . .
O1 C3 C2 122.0(4) . .
N4 C3 C2 113.7(3) . .
O2 Cl1 O3 110.2(3) . .
O2 Cl1 O4 109.0(2) . .
O3 Cl1 O4 109.7(3) . .
O2 Cl1 O5 109.3(2) . .
O3 Cl1 O5 108.7(2) . .
O4 Cl1 O5 109.9(2) . .
C1 N2 N3 110.8(3) . .
C2 N3 N2 102.1(3) . .
C3 N4 N5 120.9(3) . .
N4 N5 Ag1 118.3(2) . .
C1 N6 C2 102.5(3) 2_655 2_655
C1 N6 Ag1 133.6(3) 2_655 .
C2 N6 Ag1 123.7(2) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.130(3) .
Ag1 N5 2.183(3) .
C1 N2 1.333(6) .
C1 N6 1.335(5) 2_645
C1 N1 1.351(6) .
C2 N3 1.299(5) .
C2 N6 1.371(5) 2_645
C2 C3 1.493(6) .
C3 O1 1.229(5) .
C3 N4 1.337(5) .
Cl1 O2 1.411(3) .
Cl1 O3 1.420(4) .
Cl1 O4 1.422(3) .
Cl1 O5 1.435(3) .
N2 N3 1.365(5) .
N4 N5 1.409(5) .
N6 C1 1.335(5) 2_655
N6 C2 1.371(5) 2_655
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
N3 C2 C3 O1 -173.9(4) .
N6 C2 C3 O1 5.9(6) 2_645
N3 C2 C3 N4 4.6(6) .
N6 C2 C3 N4 -175.5(4) 2_645
N6 C1 N2 N3 1.4(5) 2_645
N1 C1 N2 N3 -179.6(4) .
N6 C2 N3 N2 0.6(5) 2_645
C3 C2 N3 N2 -179.6(4) .
C1 N2 N3 C2 -1.2(5) .
O1 C3 N4 N5 -1.6(6) .
C2 C3 N4 N5 179.9(3) .
C3 N4 N5 Ag1 -31.0(5) .
