#------------------------------------------------------------------------------
#$Date: 2019-09-08 06:42:53 +0300 (Sun, 08 Sep 2019) $
#$Revision: 218079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2021770
loop_
_publ_author_name
'Marandi, Farzin'
'Moeini, Keyvan'
'Krautscheid, Harald'
_publ_section_title
;
Coordination of a triazine ligand with Cu^II^ and Ag^I^ investigated by
spectral, structural, theoretical and docking studies
;
_journal_coeditor_code LF3098
_journal_issue 10
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619011719
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Ag2 (N O3)2 (C14 H10 N4)2]'
_chemical_formula_sum 'C14 H10 Ag N5 O3'
_chemical_formula_weight 404.14
_chemical_name_systematic
Bis[\m-5-phenyl-3-(pyridin-2-yl)-1,2,4-triazine]-\k^3^N^1^:N^2^,N^3^;N^2^,N^3^:N^1^-bis[(nitrato-\kO)silver(I)]
_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 geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2014/7
_cell_angle_alpha 90
_cell_angle_beta 102.414(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.14350(10)
_cell_length_b 16.2987(4)
_cell_length_c 13.9126(3)
_cell_measurement_reflns_used 17682
_cell_measurement_temperature 180(2)
_cell_measurement_theta_max 70.4
_cell_measurement_theta_min 3.2
_cell_volume 1360.51(5)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012), ORTEPIII (Burnett & Johnson, 1996) and
DIAMOND
(Bergerhoff, et al., 1996)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 180(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type 'Stoe STADIVARI'
_diffrn_measurement_method 'omega scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54186
_diffrn_reflns_av_R_equivalents 0.0225
_diffrn_reflns_av_unetI/netI 0.0157
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 14066
_diffrn_reflns_theta_full 67.686
_diffrn_reflns_theta_max 67.936
_diffrn_reflns_theta_min 4.236
_diffrn_source microfocus
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 12.125
_exptl_absorpt_correction_T_max 0.2076
_exptl_absorpt_correction_T_min 0.0647
_exptl_absorpt_correction_type numerical
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 2016) and LANA (Koziskova et al.,
2016)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.973
_exptl_crystal_description rod
_exptl_crystal_F_000 800
_exptl_crystal_size_max 0.300
_exptl_crystal_size_mid 0.058
_exptl_crystal_size_min 0.044
_refine_diff_density_max 0.573
_refine_diff_density_min -0.475
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.085
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 208
_refine_ls_number_reflns 2432
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.085
_refine_ls_R_factor_all 0.0270
_refine_ls_R_factor_gt 0.0241
_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/[\s^2^(Fo^2^)+(0.0337P)^2^+0.7721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0605
_refine_ls_wR_factor_ref 0.0614
_reflns_number_gt 2175
_reflns_number_total 2432
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lf3098sup1.cif
_cod_data_source_block sv0187
_cod_database_code 2021770
_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 0.122
_shelx_estimated_absorpt_t_max 0.617
_shelx_hkl_file
;
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2 -3 7 256.00 4.13 0
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3 9 10 0.60 0.76 0
5 3 8 1.25 0.80 0
1 5 10 3.85 1.27 0
1 6 10 113.87 3.27 0
1 7 10 1.27 1.18 0
2 0 9 -0.15 1.01 0
2 9 10 93.29 2.65 0
3 3 10 10.68 1.27 0
4 0 8 11.52 1.32 0
2 3 10 6.99 1.17 0
3 -1 8 9.94 1.30 0
3 4 10 18.49 1.48 0
3 11 9 38.42 1.53 0
4 9 9 1.82 0.69 0
5 1 7 70.09 2.25 0
5 5 8 0.51 0.68 0
5 7 8 0.54 0.65 0
2 4 10 8.13 1.26 0
2 8 10 1.81 1.01 0
3 -2 7 46.52 2.07 0
3 1 9 132.46 3.35 0
3 5 10 12.04 1.29 0
3 6 10 66.68 2.34 0
3 7 10 2.80 0.97 0
4 -1 7 138.32 3.27 0
4 3 9 2.32 0.83 0
5 6 8 93.76 2.14 0
-1 -15 4 4.09 1.30 0
0 -16 3 150.31 3.70 0
1 -17 4 21.25 1.41 0
2 -17 5 34.71 1.44 0
2 -17 6 0.24 0.65 0
2 -12 -2 165.16 3.60 0
3 -16 4 6.67 0.92 0
3 -16 5 57.59 1.84 0
3 -14 0 42.69 2.12 0
3 -13 -1 0.45 1.00 0
-1 -14 3 55.83 2.58 0
0 -13 0 -0.51 1.10 0
1 -17 5 19.38 1.34 0
1 -17 7 0.17 0.59 0
1 -16 2 39.59 2.08 0
1 -13 -1 0.17 1.12 0
2 -16 2 7.04 1.21 0
-1 -15 5 94.64 3.00 0
-1 -13 2 2.95 1.29 0
0 -16 9 16.08 1.07 0
0 -15 2 56.76 2.56 0
0 -14 1 22.38 1.88 0
1 -17 6 41.31 1.64 0
1 -15 1 37.91 2.11 0
3 -15 2 0.35 1.03 0
-1 -15 6 16.00 1.47 0
-1 -15 8 28.03 1.54 0
1 -14 0 36.29 1.92 0
2 -14 0 56.42 2.50 0
2 -13 -1 133.95 3.36 0
3 -12 -1 93.35 2.79 0
-1 -15 7 1.89 0.99 0
-1 -14 4 112.51 3.34 0
0 -16 8 5.75 1.02 0
1 -16 3 1.20 0.92 0
2 -16 3 79.47 2.49 0
3 -14 1 44.53 2.14 0
0 -16 6 27.39 1.70 0
0 -16 7 0.81 0.85 0
0 -15 3 6.75 1.33 0
3 -15 3 19.12 1.34 0
3 -13 0 47.39 2.23 0
-1 -13 3 3.86 1.29 0
0 -14 2 13.30 1.61 0
0 -13 1 5.66 1.30 0
1 -16 4 14.98 1.40 0
1 -15 2 41.50 2.19 0
1 -13 0 140.10 3.55 0
2 -16 4 23.42 1.52 0
2 -15 2 123.22 3.34 0
2 -12 -1 0.15 1.04 0
-1 -14 5 0.56 1.24 0
0 -15 10 14.58 1.02 0
1 -16 5 49.14 2.11 0
1 -16 8 6.36 0.89 0
1 -14 1 133.71 3.66 0
2 -16 5 10.40 1.11 0
2 -16 6 13.80 1.11 0
2 -16 7 10.87 0.94 0
3 -15 4 11.06 1.10 0
3 -15 5 11.72 1.22 0
3 -15 6 53.81 1.84 0
3 -11 -1 0.40 1.10 0
1 -16 6 6.43 1.04 0
1 -16 7 38.78 1.63 0
2 -13 0 3.07 1.26 0
3 -14 2 37.76 1.97 0
4 -13 5 44.66 1.84 0
-1 -14 6 0.75 1.16 0
-1 -13 4 8.76 1.59 0
1 -15 3 31.71 1.98 0
2 -15 3 7.16 1.32 0
3 -13 1 61.35 2.68 0
3 -12 0 10.82 1.40 0
0 -7 11 4.07 1.33 0
1 -9 9 47.17 2.32 0
2 -9 10 94.04 3.07 0
4 -8 8 0.71 1.10 0
0 -6 12 24.66 1.97 0
0 -5 13 49.66 2.51 0
1 -8 11 0.36 1.06 0
1 -6 13 2.93 1.20 0
2 -8 11 38.18 2.04 0
2 -6 13 0.20 0.85 0
3 -5 13 1.21 0.61 0
1 -9 7 19.01 1.57 0
1 -9 8 34.90 2.14 0
2 -9 9 0.52 1.07 0
2 -7 12 0.59 0.83 0
3 -9 4 22.73 1.92 0
3 -9 8 97.93 3.16 0
3 -8 10 26.94 1.66 0
4 -8 7 26.54 1.72 0
0 -7 10 22.86 1.81 0
1 -8 10 34.90 2.12 0
1 -4 14 2.94 1.02 0
2 -4 14 3.21 0.83 0
3 -9 5 0.53 1.25 0
3 -9 6 103.69 3.35 0
3 -9 7 56.95 2.50 0
3 -7 11 9.18 1.16 0
3 -6 12 1.03 0.74 0
4 -8 6 28.67 1.96 0
4 -7 9 1.30 0.81 0
0 -4 13 0.53 1.12 0
2 -9 5 81.55 2.86 0
2 -9 7 110.31 3.44 0
2 -9 8 23.64 1.68 0
4 -6 10 13.70 1.37 0
5 -5 8 -0.10 0.79 0
0 -7 9 90.67 3.09 0
0 -6 11 10.01 1.66 0
0 -5 12 3.01 1.41 0
1 -7 11 49.00 2.48 0
1 -5 13 0.09 1.00 0
2 -8 10 1.04 1.15 0
3 -8 9 9.11 1.47 0
3 -4 13 0.03 0.68 0
1 -8 9 0.05 0.86 0
1 -3 14 0.73 1.12 0
2 -7 11 19.68 1.69 0
2 -5 13 29.46 1.72 0
2 -3 14 4.06 0.92 0
4 -7 8 14.83 1.45 0
1 -8 8 50.52 2.32 0
2 -8 9 92.83 3.15 0
2 -6 12 56.37 2.36 0
3 -7 10 3.57 1.12 0
3 -5 12 6.16 0.97 0
0 -6 10 0.90 0.97 0
0 -3 13 59.60 2.54 0
1 -7 10 1.94 1.23 0
3 -8 4 135.51 3.55 0
3 -6 11 5.99 1.11 0
4 -7 7 29.48 1.87 0
0 -5 11 1.69 1.29 0
0 -4 12 12.03 1.62 0
1 -4 13 13.09 1.57 0
2 -8 8 50.52 2.48 0
3 -8 5 123.92 3.43 0
3 -8 6 1.90 1.34 0
3 -8 7 90.11 3.05 0
3 -3 13 2.39 0.76 0
4 -6 9 16.34 1.46 0
4 -4 11 3.68 0.91 0
2 11 -12 20.25 1.34 0
2 12 -9 35.80 1.73 0
2 12 -8 35.61 1.78 0
3 10 -4 157.71 3.37 0
3 11 -12 2.48 0.81 0
4 7 -3 143.18 3.19 0
5 6 -5 1.38 1.13 0
5 8 -7 4.54 1.15 0
3 11 -6 8.44 1.15 0
4 8 -4 26.15 1.65 0
4 10 -12 0.95 0.58 0
5 7 -6 1.42 1.06 0
5 8 -12 9.57 0.93 0
1 11 -6 157.60 3.31 0
2 10 -13 0.58 0.76 0
4 10 -7 11.89 1.18 0
5 8 -8 6.97 1.18 0
1 11 -8 75.81 2.51 0
1 11 -7 21.43 1.49 0
2 11 -11 11.41 1.14 0
3 10 -13 2.00 0.70 0
3 10 -5 8.83 1.19 0
3 11 -7 32.16 1.62 0
4 9 -13 -0.08 0.63 0
4 10 -11 2.09 0.75 0
4 10 -8 33.63 1.79 0
5 7 -13 9.65 0.96 0
5 8 -9 19.29 1.55 0
3 9 -14 5.63 0.75 0
3 9 -4 27.83 1.55 0
3 11 -9 12.15 1.31 0
3 11 -8 23.90 1.55 0
4 9 -6 23.49 1.65 0
4 10 -10 10.32 1.15 0
4 10 -9 3.41 0.96 0
5 6 -6 100.08 2.88 0
5 7 -7 45.04 2.13 0
0 -10 8 116.97 3.25 0
1 -12 8 53.42 2.53 0
2 -14 4 42.04 2.02 0
3 -14 5 54.72 2.11 0
3 -12 9 0.24 0.83 0
3 -11 10 2.89 0.72 0
4 -13 0 23.83 1.57 0
1 -12 2 171.41 3.85 0
1 -11 9 19.63 1.74 0
2 -12 9 36.33 1.77 0
2 -11 10 33.59 1.68 0
3 -14 3 4.37 1.08 0
3 -14 4 21.18 1.53 0
3 -13 0 47.47 2.31 0
0 -10 7 1.47 1.34 0
1 -12 7 55.53 2.43 0
4 -13 6 0.92 0.63 0
1 -12 3 2.18 1.08 0
2 -13 2 126.62 3.49 0
2 -12 0 196.80 4.02 0
3 -13 7 10.31 1.04 0
3 -12 -1 94.04 2.87 0
4 -13 1 0.41 1.04 0
4 -12 -1 7.70 1.22 0
5 -12 1 0.69 0.84 0
1 -12 4 218.27 4.53 0
1 -12 5 22.34 1.82 0
2 -13 3 8.20 1.38 0
2 -13 6 5.87 1.16 0
3 -13 1 56.84 2.47 0
4 -13 2 67.39 2.44 0
4 -13 5 50.28 1.88 0
5 -12 2 32.83 1.61 0
5 -12 4 3.67 0.88 0
0 -16 -1 120.51 3.26 0
1 -18 0 -0.66 1.00 0
1 -14 -5 0.66 1.15 0
2 -18 -2 17.30 1.31 0
2 -14 -6 34.19 1.99 0
3 -18 -2 0.93 0.66 0
0 -15 -2 55.49 2.63 0
0 -14 -3 195.55 4.31 0
1 -17 -2 50.65 2.28 0
1 -11 -6 158.73 3.82 0
3 -12 -7 18.40 1.72 0
4 -15 -5 15.56 1.23 0
4 -11 -7 11.55 1.35 0
1 -18 1 43.29 1.75 0
1 -15 -4 4.02 1.21 0
2 -17 -3 8.95 1.17 0
2 -15 -5 2.71 1.15 0
2 -10 -7 16.64 1.45 0
0 -16 0 48.25 2.21 0
1 -13 -5 1.61 1.15 0
2 -16 -4 0.77 0.99 0
2 -13 -6 4.96 1.24 0
2 -9 -7 141.21 3.40 0
3 -18 -1 50.22 1.64 0
3 -17 -3 21.57 1.34 0
3 -11 -7 31.95 2.02 0
4 -13 -6 29.36 1.80 0
0 -13 -3 0.14 1.06 0
1 -17 -1 0.80 0.99 0
3 -16 -4 24.67 1.62 0
3 -15 -5 21.28 1.49 0
3 -10 -7 29.05 1.90 0
4 4 3 82.64 2.24 0
4 5 3 145.58 2.90 0
4 11 1 0.95 1.16 0
6 8 -1 15.22 1.02 0
7 3 -5 12.37 1.22 0
7 6 -5 0.17 1.00 0
5 1 1 318.81 4.51 0
5 8 1 1.55 0.88 0
5 10 0 78.92 2.45 0
5 13 -3 2.53 0.74 0
6 2 -1 0.14 0.91 0
6 7 -1 38.82 1.77 0
7 4 -5 7.17 1.02 0
7 5 -5 18.64 1.44 0
3 10 2 205.95 3.72 0
4 12 0 18.50 1.40 0
4 13 -1 31.50 1.57 0
5 2 1 0.83 0.94 0
5 7 1 113.82 2.92 0
6 3 -1 41.25 2.02 0
6 6 -1 -0.05 0.76 0
6 9 -2 9.42 0.99 0
6 10 -3 1.03 0.65 0
6 11 -4 2.20 0.62 0
7 3 -6 -0.73 0.95 0
4 8 2 14.56 1.31 0
5 6 1 18.38 1.36 0
5 11 -1 15.13 1.37 0
5 12 -2 0.61 0.71 0
6 4 -1 6.55 1.15 0
7 4 -6 22.47 1.48 0
7 5 -6 0.92 0.95 0
4 10 1 102.64 2.76 0
5 0 0 129.34 2.88 0
5 3 1 143.30 2.99 0
5 4 1 6.79 1.25 0
5 5 1 168.54 3.53 0
5 9 0 95.35 2.66 0
6 1 -2 2.54 0.97 0
6 8 -2 35.53 1.68 0
6 11 -5 9.83 0.81 0
4 7 2 2.08 0.72 0
2 2 -11 13.06 1.50 0
3 0 -13 -0.16 1.23 0
3 4 -9 1.48 0.96 0
4 0 -13 0.11 1.03 0
4 3 -10 0.28 1.02 0
4 4 -8 92.27 3.00 0
5 0 -12 19.04 1.61 0
5 1 -11 10.59 1.36 0
6 -2 -11 1.20 0.92 0
6 -1 -10 0.78 1.13 0
6 0 -8 17.71 1.62 0
6 0 -7 -0.17 1.07 0
4 1 -12 2.56 1.14 0
4 4 -7 1.34 0.85 0
5 -2 -13 0.43 0.71 0
5 2 -9 0.02 1.08 0
3 -3 -14 0.90 0.89 0
3 1 -12 80.96 3.02 0
4 -3 -14 4.70 0.96 0
4 2 -11 2.01 0.79 0
6 -3 -11 11.27 1.20 0
6 -1 -9 27.33 1.81 0
3 2 -11 1.30 1.04 0
4 -1 -13 1.05 0.99 0
4 3 -9 79.91 2.85 0
5 -3 -13 15.04 1.30 0
5 -1 -12 -0.54 0.86 0
5 1 -10 0.39 0.97 0
5 2 -8 1.54 1.15 0
5 2 -5 1.05 1.19 0
6 -1 -8 0.14 0.99 0
3 -1 -13 10.98 1.51 0
4 -4 -14 8.01 1.04 0
5 0 -11 0.45 0.93 0
5 2 -7 6.78 1.42 0
5 2 -6 63.23 2.64 0
6 -4 -11 -0.35 0.83 0
6 -1 -7 11.21 1.45 0
-1 -1 11 93.37 3.46 0
-1 0 12 80.11 3.24 0
-1 2 13 0.69 1.29 0
0 -3 11 8.88 1.53 0
1 -5 9 207.20 4.28 0
1 -3 12 1.27 1.14 0
2 -5 9 0.71 1.07 0
2 1 14 0.22 0.81 0
4 0 11 0.11 0.73 0
0 2 14 38.60 2.03 0
2 -1 13 43.10 2.13 0
3 1 13 4.69 0.93 0
-1 1 12 0.45 1.32 0
0 0 13 -0.10 1.20 0
1 -1 13 4.43 1.18 0
1 1 14 0.11 0.95 0
2 2 14 16.62 1.25 0
3 -4 9 7.27 1.40 0
4 -1 10 0.20 1.05 0
0 3 14 1.23 0.93 0
1 -4 10 181.01 3.97 0
2 -5 8 46.26 2.21 0
2 -3 11 46.56 2.38 0
2 -2 12 40.29 2.09 0
3 -3 10 11.00 1.46 0
3 -2 11 3.19 1.18 0
3 2 13 1.50 0.72 0
4 -2 9 0.96 0.98 0
-1 0 11 0.65 1.38 0
0 -2 11 2.49 1.34 0
0 4 14 35.31 2.07 0
1 -3 11 123.18 3.61 0
1 -2 12 11.07 1.31 0
2 0 13 0.41 1.01 0
2 3 14 3.81 0.85 0
4 1 11 43.32 1.79 0
;
_shelx_hkl_checksum 70594
_shelx_res_file
;
sv0187.res created by SHELXL-2014/7
TITL SV0187: [Ag(C14H10N4)]NO3 in P2(1)/c
CELL 1.54186 6.1435 16.2987 13.9126 90.000 102.414 90.000
ZERR 4.00 0.0001 0.0004 0.0003 0.000 0.002 0.000
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Ag
UNIT 56 40 20 12 4
TEMP -93
SIZE 0.044 0.058 0.30
OMIT -2 136
L.S. 8
PLAN -5
BOND
FMAP 2
ACTA
WGHT 0.033700 0.772100
FVAR 0.20958 0.72585
AG1 5 0.216484 0.509902 0.428357 11.00000 0.03206 0.02377 =
0.06335 0.00302 -0.00759 -0.00061
C1 1 -0.165319 0.632949 0.325002 11.00000 0.02831 0.02975 =
0.03497 -0.00006 0.00145 -0.00422
AFIX 43
H1 2 -0.245791 0.583021 0.311279 11.00000 -1.20000
AFIX 0
C2 1 -0.271210 0.705540 0.291174 11.00000 0.02554 0.03544 =
0.03415 0.00092 0.00008 -0.00051
AFIX 43
H2 2 -0.421642 0.705251 0.255590 11.00000 -1.20000
AFIX 0
C3 1 -0.155352 0.778408 0.309818 11.00000 0.03555 0.02883 =
0.03953 0.00057 -0.00070 0.00229
AFIX 43
H3 2 -0.224420 0.829060 0.287317 11.00000 -1.20000
AFIX 0
C4 1 0.063885 0.776189 0.362051 11.00000 0.03256 0.02536 =
0.04210 -0.00105 -0.00019 -0.00303
AFIX 43
H4 2 0.147904 0.825395 0.375196 11.00000 -1.20000
AFIX 0
C5 1 0.158989 0.701569 0.394821 11.00000 0.02638 0.02854 =
0.03221 -0.00370 0.00574 -0.00370
C6 1 0.391021 0.697609 0.454015 11.00000 0.02464 0.02702 =
0.03404 -0.00123 0.00571 -0.00285
C7 1 0.796374 0.686414 0.559614 11.00000 0.02160 0.02946 =
0.03187 -0.00279 -0.00001 -0.00126
AFIX 43
H7 2 0.943585 0.682845 0.598383 11.00000 -1.20000
AFIX 0
C8 1 0.700625 0.763793 0.536177 11.00000 0.02644 0.03231 =
0.03016 -0.00061 0.00514 -0.00178
C9 1 0.819596 0.840451 0.570792 11.00000 0.03211 0.02807 =
0.03092 0.00103 0.00151 -0.00446
C10 1 1.048564 0.841464 0.612132 11.00000 0.03019 0.03200 =
0.04172 -0.00186 0.00430 -0.00249
AFIX 43
H10 2 1.133251 0.792420 0.614921 11.00000 -1.20000
AFIX 0
C11 1 1.151417 0.913809 0.648888 11.00000 0.03009 0.04033 =
0.04696 -0.00243 -0.00049 -0.00883
AFIX 43
H11 2 1.306914 0.914337 0.676508 11.00000 -1.20000
AFIX 0
C12 1 1.029539 0.985209 0.645678 11.00000 0.04743 0.02794 =
0.05874 0.00048 -0.01260 -0.01011
AFIX 43
H12 2 1.101283 1.034752 0.670839 11.00000 -1.20000
AFIX 0
C13 1 0.802105 0.984735 0.605708 11.00000 0.04920 0.02665 =
0.06910 0.00371 -0.01280 -0.00097
AFIX 43
H13 2 0.717789 1.033693 0.604840 11.00000 -1.20000
AFIX 0
C14 1 0.697968 0.912930 0.567083 11.00000 0.03458 0.03010 =
0.04954 0.00294 -0.00797 -0.00133
AFIX 43
H14 2 0.543193 0.913136 0.537992 11.00000 -1.20000
AFIX 0
N1 3 0.045778 0.629946 0.376279 11.00000 0.02578 0.02686 =
0.03394 -0.00017 0.00222 -0.00306
N2 3 0.478190 0.623245 0.472807 11.00000 0.02315 0.03010 =
0.04006 -0.00132 0.00020 -0.00035
N3 3 0.686619 0.618168 0.529028 11.00000 0.02384 0.02899 =
0.03880 0.00002 0.00194 0.00179
N4 3 0.493428 0.768704 0.482467 11.00000 0.02647 0.02820 =
0.03240 -0.00132 0.00233 -0.00122
N5 3 0.351489 0.593120 0.677027 11.00000 0.02780 0.03595 =
0.04357 0.00456 -0.00328 -0.00709
O1 4 0.355337 0.668826 0.679321 11.00000 0.04552 0.03303 =
0.08657 -0.01657 -0.00732 0.00204
O2 4 0.518490 0.551121 0.713141 11.00000 0.03515 0.04809 =
0.07062 0.01360 -0.00818 0.00511
O3A 4 0.191950 0.556194 0.620538 21.00000 0.03999
O3B 4 0.154846 0.568134 0.670896 -21.00000 0.05025
HKLF 4
REM SV0187: [Ag(C14H10N4)]NO3 in P2(1)/c
REM R1 = 0.0241 for 2175 Fo > 4sig(Fo) and 0.0270 for all 2432 data
REM 208 parameters refined using 0 restraints
END
WGHT 0.0357 0.6862
REM Highest difference peak 0.573, deepest hole -0.475, 1-sigma level 0.064
Q1 1 0.1414 0.5782 0.7160 11.00000 0.05 0.57
Q2 1 0.2372 0.5492 0.5849 11.00000 0.05 0.53
Q3 1 0.2539 0.6914 0.4273 11.00000 0.05 0.51
Q4 1 0.3623 0.5531 0.4520 11.00000 0.05 0.38
Q5 1 0.7634 0.7191 0.5558 11.00000 0.05 0.35
;
_shelx_res_checksum 93434
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ag Ag1 0.21648(3) 0.50990(2) 0.42836(2) 0.04241(9) Uani d 1
C C1 -0.1653(4) 0.63295(16) 0.32500(19) 0.0318(5) Uani d 1
H H1 -0.2458 0.5830 0.3113 0.038 Uiso calc 1
C C2 -0.2712(4) 0.70554(17) 0.29117(19) 0.0327(6) Uani d 1
H H2 -0.4216 0.7053 0.2556 0.039 Uiso calc 1
C C3 -0.1554(5) 0.77841(17) 0.3098(2) 0.0360(6) Uani d 1
H H3 -0.2244 0.8291 0.2873 0.043 Uiso calc 1
C C4 0.0639(5) 0.77619(16) 0.3621(2) 0.0346(6) Uani d 1
H H4 0.1479 0.8254 0.3752 0.041 Uiso calc 1
C C5 0.1590(4) 0.70157(16) 0.39482(19) 0.0291(5) Uani d 1
C C6 0.3910(4) 0.69761(15) 0.45402(19) 0.0287(5) Uani d 1
C C7 0.7964(4) 0.68641(16) 0.55961(18) 0.0285(5) Uani d 1
H H7 0.9436 0.6828 0.5984 0.034 Uiso calc 1
C C8 0.7006(4) 0.76379(16) 0.53618(19) 0.0298(5) Uani d 1
C C9 0.8196(4) 0.84045(16) 0.57079(19) 0.0312(6) Uani d 1
C C10 1.0486(4) 0.84146(17) 0.6121(2) 0.0352(6) Uani d 1
H H10 1.1333 0.7924 0.6149 0.042 Uiso calc 1
C C11 1.1514(5) 0.91381(18) 0.6489(2) 0.0404(7) Uani d 1
H H11 1.3069 0.9143 0.6765 0.049 Uiso calc 1
C C12 1.0295(6) 0.98521(18) 0.6457(3) 0.0483(8) Uani d 1
H H12 1.1013 1.0348 0.6708 0.058 Uiso calc 1
C C13 0.8021(6) 0.98474(18) 0.6057(3) 0.0521(8) Uani d 1
H H13 0.7178 1.0337 0.6048 0.063 Uiso calc 1
C C14 0.6980(5) 0.91293(18) 0.5671(2) 0.0406(7) Uani d 1
H H14 0.5432 0.9131 0.5380 0.049 Uiso calc 1
N N1 0.0458(3) 0.62995(13) 0.37628(16) 0.0295(5) Uani d 1
N N2 0.4782(4) 0.62325(14) 0.47281(17) 0.0321(5) Uani d 1
N N3 0.6866(4) 0.61817(13) 0.52903(17) 0.0313(5) Uani d 1
N N4 0.4934(3) 0.76870(13) 0.48247(15) 0.0296(5) Uani d 1
N N5 0.3515(4) 0.59312(15) 0.67703(18) 0.0374(5) Uani d 1
O O1 0.3553(4) 0.66883(13) 0.6793(2) 0.0583(6) Uani d 1
O O2 0.5185(4) 0.55112(14) 0.71314(18) 0.0542(6) Uani d 1
O O3A 0.1920(5) 0.55619(18) 0.6205(3) 0.0400(10) Uiso d 0.726(9)
O O3B 0.1548(15) 0.5681(5) 0.6709(8) 0.050(3) Uiso d 0.274(9)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.03206(13) 0.02377(12) 0.06335(16) -0.00061(7) -0.00759(9) 0.00302(9)
C1 0.0283(14) 0.0297(13) 0.0350(14) -0.0042(10) 0.0015(10) -0.0001(10)
C2 0.0255(14) 0.0354(14) 0.0341(14) -0.0005(10) 0.0001(10) 0.0009(11)
C3 0.0356(16) 0.0288(14) 0.0395(15) 0.0023(11) -0.0007(11) 0.0006(11)
C4 0.0326(15) 0.0254(13) 0.0421(15) -0.0030(10) -0.0002(11) -0.0010(11)
C5 0.0264(14) 0.0285(13) 0.0322(13) -0.0037(9) 0.0057(10) -0.0037(10)
C6 0.0246(14) 0.0270(13) 0.0340(13) -0.0028(10) 0.0057(10) -0.0012(10)
C7 0.0216(13) 0.0295(13) 0.0319(13) -0.0013(9) 0.0000(10) -0.0028(10)
C8 0.0264(14) 0.0323(14) 0.0302(13) -0.0018(10) 0.0051(10) -0.0006(10)
C9 0.0321(15) 0.0281(14) 0.0309(13) -0.0045(10) 0.0015(10) 0.0010(10)
C10 0.0302(15) 0.0320(15) 0.0417(15) -0.0025(10) 0.0043(11) -0.0019(11)
C11 0.0301(16) 0.0403(16) 0.0470(17) -0.0088(11) -0.0005(12) -0.0024(13)
C12 0.0474(19) 0.0279(15) 0.0587(19) -0.0101(12) -0.0126(14) 0.0005(13)
C13 0.049(2) 0.0266(16) 0.069(2) -0.0010(12) -0.0128(15) 0.0037(14)
C14 0.0346(16) 0.0301(15) 0.0495(17) -0.0013(11) -0.0080(12) 0.0029(12)
N1 0.0258(12) 0.0269(11) 0.0339(11) -0.0031(8) 0.0022(8) -0.0002(9)
N2 0.0232(11) 0.0301(12) 0.0401(13) -0.0004(8) 0.0002(9) -0.0013(9)
N3 0.0238(12) 0.0290(12) 0.0388(12) 0.0018(8) 0.0019(9) 0.0000(9)
N4 0.0265(12) 0.0282(11) 0.0324(12) -0.0012(8) 0.0023(9) -0.0013(8)
N5 0.0278(13) 0.0359(14) 0.0436(14) -0.0071(9) -0.0033(10) 0.0046(10)
O1 0.0455(14) 0.0330(13) 0.0866(18) 0.0020(9) -0.0073(12) -0.0166(11)
O2 0.0351(12) 0.0481(13) 0.0706(15) 0.0051(9) -0.0082(10) 0.0136(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N3 Ag1 N1 3_666 . 168.20(8)
N3 Ag1 N2 3_666 . 121.39(7)
N1 Ag1 N2 . . 70.21(8)
N1 C1 C2 . . 122.9(2)
C3 C2 C1 . . 119.1(3)
C2 C3 C4 . . 118.7(3)
C5 C4 C3 . . 119.3(2)
N1 C5 C4 . . 122.1(2)
N1 C5 C6 . . 117.4(2)
C4 C5 C6 . . 120.5(2)
N2 C6 N4 . . 126.0(2)
N2 C6 C5 . . 116.5(2)
N4 C6 C5 . . 117.4(2)
N3 C7 C8 . . 121.5(2)
N4 C8 C7 . . 119.2(2)
N4 C8 C9 . . 118.6(2)
C7 C8 C9 . . 122.2(2)
C14 C9 C10 . . 119.3(2)
C14 C9 C8 . . 118.8(2)
C10 C9 C8 . . 121.8(2)
C11 C10 C9 . . 120.0(3)
C12 C11 C10 . . 120.4(3)
C11 C12 C13 . . 120.1(3)
C14 C13 C12 . . 120.1(3)
C13 C14 C9 . . 120.2(3)
C1 N1 C5 . . 117.9(2)
C1 N1 Ag1 . . 122.05(17)
C5 N1 Ag1 . . 120.01(17)
C6 N2 N3 . . 117.5(2)
C6 N2 Ag1 . . 115.17(17)
N3 N2 Ag1 . . 126.22(16)
C7 N3 N2 . . 119.2(2)
C7 N3 Ag1 . 3_666 128.10(18)
N2 N3 Ag1 . 3_666 112.27(15)
C8 N4 C6 . . 116.5(2)
O1 N5 O2 . . 122.0(2)
O1 N5 O3B . . 109.7(5)
O2 N5 O3B . . 123.0(5)
O1 N5 O3A . . 119.9(3)
O2 N5 O3A . . 116.7(3)
O3B N5 O3A . . 37.2(4)
O3B O3A N5 . . 70.9(7)
O3A O3B N5 . . 72.0(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N3 3_666 2.216(2)
Ag1 N1 . 2.264(2)
Ag1 N2 . 2.440(2)
C1 N1 . 1.340(3)
C1 C2 . 1.383(4)
C2 C3 . 1.380(4)
C3 C4 . 1.387(4)
C4 C5 . 1.383(4)
C5 N1 . 1.355(3)
C5 C6 . 1.486(4)
C6 N2 . 1.328(3)
C6 N4 . 1.337(3)
C7 N3 . 1.323(3)
C7 C8 . 1.400(4)
C8 N4 . 1.333(3)
C8 C9 . 1.475(4)
C9 C14 . 1.393(4)
C9 C10 . 1.401(4)
C10 C11 . 1.383(4)
C11 C12 . 1.379(4)
C12 C13 . 1.388(5)
C13 C14 . 1.386(4)
N2 N3 . 1.352(3)
N3 Ag1 3_666 2.216(2)
N5 O1 . 1.234(3)
N5 O2 . 1.246(3)
N5 O3B . 1.260(9)
N5 O3A . 1.269(4)
O3A O3B . 0.806(10)
_cod_database_fobs_code 2021770