#------------------------------------------------------------------------------
#$Date: 2021-02-16 10:24:59 +0200 (Tue, 16 Feb 2021) $
#$Revision: 261997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560402.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_1560402
loop_
_publ_author_name
'Yang, Yuan-Yuan'
'Zhou, Lin-Xia'
'Zheng, Yue-Qing'
'Zhu, Hong-Lin'
'Li, Wen-Ying'
_publ_section_title
;
 Hydrothermal synthesis, photoluminescence and photocatalytic properties
 of two silver(I) complexes
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              211
_journal_page_last               218
_journal_paper_doi               10.1016/j.jssc.2017.05.009
_journal_volume                  253
_journal_year                    2017
_chemical_formula_moiety         'C15 H13 Ag N3 O6'
_chemical_formula_sum            'C15 H13 Ag N3 O6'
_chemical_formula_weight         439.15
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0781(18)
_cell_length_b                   9.7454(19)
_cell_length_c                   20.353(6)
_cell_measurement_reflns_used    15512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      3.07
_cell_volume                     1627.6(8)
_computing_cell_refinement       rapid-auto
_computing_data_collection       'rapid-auto (rigaku, 1998)'
_computing_data_reduction        'crystalstructure (rigaku/msc, 2004)'
_computing_molecular_graphics    'ortepll (Johnson, 1976)'
_computing_publication_material  shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku r-axis rapid'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15512
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count image
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR(Higashi,1995)
_exptl_crystal_colour            prism
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+15.0071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1789
_reflns_number_gt                3228
_reflns_number_total             3729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-253-211.CIF
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        1627.6(7)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'p 21/c'
_cod_database_code               1560402
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.11467(9) 0.64710(7) 0.48678(5) 0.0616(3) Uani 1 1 d . . .
O1 O -0.0265(8) 0.4578(6) 0.4175(3) 0.0613(16) Uani 1 1 d . . .
O2 O -0.1315(10) 0.5107(6) 0.2993(4) 0.076(2) Uani 1 1 d . . .
C1 C -0.0841(11) 0.4308(8) 0.3510(5) 0.0502(19) Uani 1 1 d . . .
C2 C -0.1129(10) 0.2791(7) 0.3323(4) 0.0430(17) Uani 1 1 d . . .
C3 C 0.0072(10) 0.1842(7) 0.3391(4) 0.0424(16) Uani 1 1 d . . .
N1 N 0.1752(10) 0.2289(8) 0.3605(5) 0.0610(19) Uani 1 1 d . . .
O3 O 0.1973(9) 0.3525(8) 0.3527(5) 0.086(2) Uani 1 1 d . . .
O4 O 0.2837(9) 0.1443(10) 0.3833(6) 0.115(3) Uani 1 1 d . . .
C4 C -0.0239(10) 0.0443(7) 0.3276(4) 0.0442(17) Uani 1 1 d . . .
H4A H 0.062(8) -0.009(8) 0.333(4) 0.033(19) Uiso 1 1 d . . .
C5 C -0.1796(10) -0.0044(8) 0.3090(4) 0.0449(17) Uani 1 1 d . . .
C8 C -0.2173(11) -0.1573(8) 0.2992(5) 0.053(2) Uani 1 1 d . . .
O5 O -0.0888(8) -0.2310(6) 0.3152(4) 0.0634(17) Uani 1 1 d . . .
H51 H -0.1026 -0.3162 0.3094 0.16(7) Uiso 1 1 d R . .
O6 O -0.3524(9) -0.1982(7) 0.2811(5) 0.092(3) Uani 1 1 d . . .
C6 C -0.3024(11) 0.0891(9) 0.2992(5) 0.052(2) Uani 1 1 d . . .
H6A H -0.404(9) 0.054(8) 0.292(4) 0.04(2) Uiso 1 1 d . . .
C7 C -0.2680(11) 0.2277(8) 0.3107(5) 0.051(2) Uani 1 1 d . . .
H7A H -0.353(12) 0.287(10) 0.306(5) 0.07(3) Uiso 1 1 d . . .
N2 N 0.3638(8) 0.5652(7) 0.4986(4) 0.0497(16) Uani 1 1 d . . .
C9 C 0.422(2) 0.482(2) 0.6152(10) 0.065(5) Uani 0.50 1 d P . .
H9A H 0.3243 0.5331 0.6051 0.098 Uiso 0.50 1 calc PR . .
H9B H 0.5108 0.5210 0.6564 0.098 Uiso 0.50 1 calc PR . .
H9C H 0.4066 0.3882 0.6254 0.098 Uiso 0.50 1 calc PR . .
C10 C 0.4571(10) 0.4868(9) 0.5552(5) 0.054(2) Uani 1 1 d . . .
C11 C 0.4069(9) 0.5819(8) 0.4443(5) 0.0489(19) Uani 1 1 d . . .
C12 C 0.3048(14) 0.6734(12) 0.3816(6) 0.084(3) Uani 1 1 d . . .
H12A H 0.3528 0.6783 0.3478 0.126 Uiso 1 1 calc R . .
H12B H 0.2999 0.7637 0.3994 0.126 Uiso 1 1 calc R . .
H12C H 0.1967 0.6364 0.3576 0.126 Uiso 1 1 calc R . .
N3 N 0.0466(7) 0.8669(6) 0.4966(3) 0.0404(13) Uani 1 1 d . . .
C13 C -0.2251(16) 0.7866(13) 0.4629(8) 0.038(3) Uani 0.50 1 d P . .
H13A H -0.3296 0.8238 0.4546 0.045 Uiso 0.50 1 calc PR . .
H13B H -0.1923 0.7209 0.5017 0.045 Uiso 0.50 1 calc PR . .
H13C H -0.2323 0.7424 0.4195 0.045 Uiso 0.50 1 calc PR . .
C14 C -0.1085(9) 0.8942(8) 0.4821(4) 0.0442(17) Uani 1 1 d . . .
C15 C 0.1556(8) 0.9695(8) 0.5146(4) 0.0405(16) Uani 1 1 d . . .
C16 C 0.3303(11) 0.9359(11) 0.5317(7) 0.076(3) Uani 1 1 d . . .
H16A H 0.3473 0.8388 0.5390 0.114 Uiso 1 1 calc R . .
H16B H 0.4013 0.9834 0.5750 0.114 Uiso 1 1 calc R . .
H16C H 0.3537 0.9640 0.4919 0.114 Uiso 1 1 calc R . .
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 -1.0850 1.1010 '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
N3 Ag N2 127.6(2) . .
N3 Ag O1 134.4(2) . .
N2 Ag O1 92.8(2) . .
N3 Ag O1 97.0(2) . 3_566
N2 Ag O1 112.7(2) . 3_566
O1 Ag O1 83.0(2) . 3_566
C1 O1 Ag 133.2(6) . .
C1 O1 Ag 127.2(5) . 3_566
Ag O1 Ag 97.0(2) . 3_566
O2 C1 O1 128.6(8) . .
O2 C1 C2 116.2(7) . .
O1 C1 C2 115.0(7) . .
C7 C2 C3 116.2(7) . .
C7 C2 C1 118.4(7) . .
C3 C2 C1 125.3(7) . .
C4 C3 C2 122.7(7) . .
C4 C3 N1 117.0(7) . .
C2 C3 N1 120.3(7) . .
O4 N1 O3 124.0(9) . .
O4 N1 C3 118.9(8) . .
O3 N1 C3 117.2(8) . .
C5 C4 C3 119.6(8) . .
C5 C4 H4A 124(5) . .
C3 C4 H4A 116(5) . .
C4 C5 C6 118.6(7) . .
C4 C5 C8 121.2(7) . .
C6 C5 C8 120.2(8) . .
O6 C8 O5 126.4(8) . .
O6 C8 C5 120.9(8) . .
O5 C8 C5 112.6(8) . .
C8 O5 H51 116.8 . .
C7 C6 C5 120.6(8) . .
C7 C6 H6A 121(5) . .
C5 C6 H6A 118(5) . .
C2 C7 C6 122.3(8) . .
C2 C7 H7A 120(6) . .
C6 C7 H7A 118(6) . .
C11 N2 C10 118.8(7) . .
C11 N2 Ag 119.6(5) . .
C10 N2 Ag 121.2(6) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C9 118.5(10) . .
N2 C10 C11 120.7(8) . 3_666
C9 C10 C11 120.7(10) . 3_666
N2 C11 C10 120.4(8) . 3_666
N2 C11 C12 118.9(8) . .
C10 C11 C12 120.6(9) 3_666 .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 N3 C15 119.8(6) . .
C14 N3 Ag 118.1(5) . .
C15 N3 Ag 122.1(5) . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 C15 119.4(7) . 3_576
N3 C14 C13 120.3(8) . .
C15 C14 C13 120.3(8) 3_576 .
N3 C15 C14 120.8(6) . 3_576
N3 C15 C16 118.8(7) . .
C14 C15 C16 120.4(7) 3_576 .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag N3 2.262(6) .
Ag N2 2.312(6) .
Ag O1 2.343(6) .
Ag O1 2.612(6) 3_566
O1 C1 1.252(10) .
O1 Ag 2.612(6) 3_566
O2 C1 1.230(10) .
C1 C2 1.522(10) .
C2 C7 1.378(12) .
C2 C3 1.391(10) .
C3 C4 1.391(10) .
C3 N1 1.462(10) .
N1 O4 1.215(11) .
N1 O3 1.242(10) .
C4 C5 1.382(11) .
C4 H4A 0.91(7) .
C5 C6 1.386(11) .
C5 C8 1.522(11) .
C8 O6 1.189(10) .
C8 O5 1.288(10) .
O5 H51 0.8401 .
C6 C7 1.384(11) .
C6 H6A 0.94(8) .
C7 H7A 0.94(10) .
N2 C11 1.330(11) .
N2 C10 1.339(10) .
C9 C10 1.389(18) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.400(11) 3_666
C11 C10 1.400(11) 3_666
C11 C12 1.508(12) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
N3 C14 1.336(9) .
N3 C15 1.343(9) .
C13 C14 1.421(14) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.406(10) 3_576
C15 C14 1.406(10) 3_576
C15 C16 1.507(11) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
