#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:12:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179471 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/68/4336846.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_4336846
loop_
_publ_author_name
'Niko Fischer'
'Manuel Joas'
'Thomas M. Klapötke'
'Jörg Stierstorfer'
_publ_contact_author_address
;
Department Chemie
Ludwig-Maximilians Universität
Butenandtstraße 5-13 (Haus D)
D-81377 München
Bundesrepublik Deutschland
;
_publ_contact_author_email       tmk@cup.uni-muenchen.de
_publ_contact_author_fax         '+49 89 2180 77492'
_publ_contact_author_name        'Thomas M. Klapoẗke'
_publ_contact_author_phone       '+49 89 2180 77491'
_publ_section_title
;
 Transition Metal Complexes of 3-Amino-1-nitroguanidine as Laser Ignitible
 Primary Explosives: Structures and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13791
_journal_page_last               13802
_journal_paper_doi               10.1021/ic402038x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C H7 Ag N8 O7'
_chemical_formula_weight         351.02
_chemical_name_common            Ag(ANG)2(DN)
_chemical_name_systematic
'Bis(3-amino-1-nitroguanidine)silver(I) dinitramide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Joerg Stierstorfer'
_audit_creation_date
;
'Wed Jan 20 17:56:06 2010'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_audit_update_record             29.08.2012
_cell_angle_alpha                90.00
_cell_angle_beta                 92.240(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2076(9)
_cell_length_b                   22.159(2)
_cell_length_c                   5.9489(9)
_cell_measurement_reflns_used    1526
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.7608
_cell_measurement_theta_min      4.3516
_cell_volume                     949.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
;
_computing_publication_material
'PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0104007572
_diffrn_orient_matrix_UB_12      0.0228549465
_diffrn_orient_matrix_UB_13      0.0676989819
_diffrn_orient_matrix_UB_21      -0.0639261968
_diffrn_orient_matrix_UB_22      -0.0197737761
_diffrn_orient_matrix_UB_23      0.0541901577
_diffrn_orient_matrix_UB_31      0.1001854434
_diffrn_orient_matrix_UB_32      -0.0102170117
_diffrn_orient_matrix_UB_33      0.0463613788
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3662
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         4.40
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.99999
_exptl_absorpt_correction_T_min  0.70369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         6.818
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1545P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                1196
_reflns_number_total             1837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402038x_si_002_05.cif
_cod_data_source_block           fx020
_cod_database_code               4336846
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag Ag 0.58731(12) 0.21756(3) 0.74845(14) 0.0190(4) Uani 1 1 d .
N1 N 0.8805(13) 0.1113(4) 0.7518(15) 0.0180(15) Uani 1 1 d D
N8 N 0.5507(13) 0.3545(4) 0.7461(13) 0.0155(19) Uani 1 1 d .
O2 O 0.3736(12) 0.0339(4) 0.7624(14) 0.0247(14) Uani 1 1 d .
O1 O 0.2636(11) 0.1232(3) 0.6992(14) 0.0247(14) Uani 1 1 d .
O5 O 0.4884(13) 0.4055(4) 0.7481(14) 0.0253(18) Uani 1 1 d .
N5 N 0.7279(14) 0.0226(4) 0.7540(18) 0.021(2) Uani 1 1 d D
N3 N 0.5650(13) 0.1158(4) 0.7438(15) 0.0180(15) Uani 1 1 d .
O6 O 0.1739(13) 0.2697(4) 0.8728(13) 0.0288(15) Uani 1 1 d .
N2 N 0.8833(14) 0.1748(4) 0.7322(18) 0.023(2) Uani 1 1 d D
O4 O 0.7172(11) 0.3423(4) 0.7228(13) 0.0253(18) Uani 1 1 d .
C1 C 0.7228(15) 0.0811(5) 0.7503(18) 0.014(2) Uani 1 1 d .
O7 O 0.1766(12) 0.3520(4) 0.6715(14) 0.032(2) Uani 1 1 d .
N6 N 0.2555(15) 0.3110(5) 0.7738(16) 0.027(2) Uani 1 1 d .
N4 N 0.3987(13) 0.0883(4) 0.7344(15) 0.0172(19) Uani 1 1 d .
N7 N 0.4472(13) 0.3025(4) 0.7783(16) 0.0180(6) Uani 1 1 d .
O3 O 0.0593(12) -0.0427(4) 0.7183(16) 0.031(2) Uani 1 1 d D
H2A H 0.927(16) 0.192(5) 0.598(11) 0.02(3) Uiso 1 1 d D
H2B H 0.964(17) 0.198(6) 0.83(2) 0.04(4) Uiso 1 1 d D
H1 H 0.984(11) 0.086(5) 0.792(18) 0.02(3) Uiso 1 1 d D
H3B H 0.098(16) -0.082(2) 0.77(3) 0.07(6) Uiso 1 1 d D
H5A H 0.617(10) 0.000(5) 0.772(19) 0.02(3) Uiso 1 1 d D
H3A H 0.169(8) -0.019(4) 0.729(18) 0.02(3) Uiso 1 1 d D
H5B H 0.848(14) 0.006(10) 0.79(3) 0.12(9) Uiso 1 1 d 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
Ag 0.0193(5) 0.0053(5) 0.0325(6) 0.0005(4) 0.0028(3) 0.0026(3)
N1 0.013(4) 0.008(3) 0.032(4) -0.005(3) 0.003(3) 0.005(3)
N8 0.022(5) 0.014(5) 0.010(4) 0.005(4) 0.000(4) -0.008(4)
O2 0.021(3) 0.010(3) 0.044(4) 0.001(2) 0.004(3) -0.001(2)
O1 0.021(3) 0.010(3) 0.044(4) 0.001(2) 0.004(3) -0.001(2)
O5 0.036(5) 0.003(3) 0.037(5) 0.000(3) 0.005(4) 0.005(3)
N5 0.017(5) 0.011(4) 0.037(6) 0.004(4) 0.000(4) -0.006(4)
N3 0.013(4) 0.008(3) 0.032(4) -0.005(3) 0.003(3) 0.005(3)
O6 0.042(3) 0.022(3) 0.023(3) -0.002(3) 0.006(4) -0.005(4)
N2 0.015(5) 0.007(4) 0.046(6) 0.003(4) 0.003(4) -0.004(4)
O4 0.021(4) 0.023(4) 0.032(4) 0.003(4) 0.006(3) 0.003(4)
C1 0.016(5) 0.007(5) 0.020(5) 0.001(4) -0.002(4) 0.006(4)
O7 0.029(5) 0.025(5) 0.040(5) 0.003(4) -0.005(4) 0.011(4)
N6 0.030(6) 0.028(6) 0.023(5) -0.001(5) -0.003(4) 0.005(5)
N4 0.020(5) 0.009(4) 0.023(5) 0.002(4) 0.001(4) 0.003(4)
N7 0.0135(13) 0.0084(4) 0.0325(13) -0.005(3) 0.003(3) 0.005(3)
O3 0.020(4) 0.014(4) 0.058(6) 0.004(4) 0.006(4) 0.004(4)
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'
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
N7 Ag N3 147.4(4) . .
N7 Ag N2 142.3(3) . .
N3 Ag N2 70.1(3) . .
N7 Ag Ag 61.8(2) . 4_566
N3 Ag Ag 116.3(2) . 4_566
N2 Ag Ag 104.2(3) . 4_566
N7 Ag Ag 73.1(3) . 4_565
N3 Ag Ag 115.2(2) . 4_565
N2 Ag Ag 96.1(3) . 4_565
Ag Ag Ag 128.40(5) 4_566 4_565
C1 N1 N2 121.3(9) . .
C1 N1 H1 112(8) . .
N2 N1 H1 126(8) . .
O5 N8 O4 124.1(10) . .
O5 N8 N7 124.7(9) . .
O4 N8 N7 111.1(9) . .
C1 N5 H5A 120(8) . .
C1 N5 H5B 114(10) . .
H5A N5 H5B 123(10) . .
N4 N3 C1 118.9(9) . .
N4 N3 Ag 121.1(7) . .
C1 N3 Ag 120.0(7) . .
N1 N2 Ag 112.6(7) . .
N1 N2 H2A 119(8) . .
Ag N2 H2A 101(8) . .
N1 N2 H2B 120(10) . .
Ag N2 H2B 107(10) . .
H2A N2 H2B 94(10) . .
N5 C1 N1 118.9(10) . .
N5 C1 N3 125.7(11) . .
N1 C1 N3 115.4(9) . .
O7 N6 O6 124.2(11) . .
O7 N6 N7 123.5(11) . .
O6 N6 N7 112.2(9) . .
O2 N4 O1 120.6(9) . .
O2 N4 N3 125.1(9) . .
O1 N4 N3 114.4(9) . .
N8 N7 N6 115.0(9) . .
N8 N7 Ag 117.3(7) . .
N6 N7 Ag 125.8(8) . .
H3B O3 H3A 104(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ag N7 2.147(9)
Ag N3 2.260(9)
Ag N2 2.340(10)
N1 C1 1.318(15)
N1 N2 1.411(13)
N1 H1 0.950(5)
N8 O5 1.216(13)
N8 O4 1.244(12)
N8 N7 1.389(13)
O2 N4 1.232(12)
O1 N4 1.255(12)
N5 C1 1.299(13)
N5 H5A 0.950(5)
N5 H5B 0.950(5)
N3 N4 1.344(13)
N3 C1 1.373(14)
O6 N6 1.248(14)
N2 H2A 0.950(5)
N2 H2B 0.950(5)
O7 N6 1.221(13)
N6 N7 1.394(14)
O3 H3B 0.950(5)
O3 H3A 0.950(5)
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
N7 Ag N3 N4 10.1(11) .
N2 Ag N3 N4 -175.4(8) .
Ag Ag N3 N4 88.2(7) 4_566
Ag Ag N3 N4 -87.9(7) 4_565
N7 Ag N3 C1 -170.0(7) .
N2 Ag N3 C1 4.5(8) .
Ag Ag N3 C1 -92.0(8) 4_566
Ag Ag N3 C1 92.0(8) 4_565
C1 N1 N2 Ag 7.9(13) .
N7 Ag N2 N1 169.2(6) .
N3 Ag N2 N1 -6.0(7) .
Ag Ag N2 N1 107.2(7) 4_566
Ag Ag N2 N1 -120.6(7) 4_565
N2 N1 C1 N5 175.5(10) .
N2 N1 C1 N3 -4.2(15) .
N4 N3 C1 N5 -1.9(17) .
Ag N3 C1 N5 178.2(9) .
N4 N3 C1 N1 177.8(9) .
Ag N3 C1 N1 -2.0(13) .
C1 N3 N4 O2 10.7(15) .
Ag N3 N4 O2 -169.4(8) .
C1 N3 N4 O1 -171.0(9) .
Ag N3 N4 O1 8.8(12) .
O5 N8 N7 N6 11.2(14) .
O4 N8 N7 N6 -171.2(9) .
O5 N8 N7 Ag 176.7(8) .
O4 N8 N7 Ag -5.7(10) .
O7 N6 N7 N8 26.4(15) .
O6 N6 N7 N8 -158.1(9) .
O7 N6 N7 Ag -137.6(10) .
O6 N6 N7 Ag 37.8(13) .
N3 Ag N7 N8 -174.7(6) .
N2 Ag N7 N8 13.7(10) .
Ag Ag N7 N8 89.9(7) 4_566
Ag Ag N7 N8 -64.2(6) 4_565
N3 Ag N7 N6 -11.0(13) .
N2 Ag N7 N6 177.5(8) .
Ag Ag N7 N6 -106.3(9) 4_566
Ag Ag N7 N6 99.6(9) 4_565
