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#$Date: 2021-02-17 14:36:26 +0200 (Wed, 17 Feb 2021) $
#$Revision: 262038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/04/1560456.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_1560456
loop_
_publ_author_name
'Xiao, Ying-Hui'
'Huang, Jing'
'Deng, Zhao-Peng'
'Huo, Li-Hua'
'Gao, Shan'
_publ_section_title
;
 Syntheses and characterizations of multinuclear, chain and layer
 silver(I) complexes assembled from bispyridine analogues of
 pyridinyl-hexahydropyrimidine
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              255
_journal_page_last               265
_journal_paper_doi               10.1016/j.jssc.2017.04.033
_journal_volume                  251
_journal_year                    2017
_chemical_formula_moiety         'C11 H16 Ag N4, Cl O4'
_chemical_formula_sum            'C11 H16 Ag Cl N4 O4'
_chemical_formula_weight         411.60
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8627(14)
_cell_length_b                   6.5304(5)
_cell_length_c                   15.4966(17)
_cell_measurement_reflns_used    813
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.80
_cell_measurement_theta_min      3.80
_cell_volume                     1504.1(2)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3592
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.538
_exptl_absorpt_correction_T_max  0.8021
_exptl_absorpt_correction_T_min  0.7588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0568
_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)+(0.0573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                1295
_reflns_number_total             1877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2017-251-255.cif
_cod_data_source_block           dcomplex4
_cod_original_sg_symbol_H-M      'P nma'
_cod_database_code               1560456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
Ag1 Ag 0.31573(4) 0.2500 0.42153(4) 0.0536(3) Uani 1 2 d S . .
Cl1 Cl 0.60801(16) -0.2500 0.81250(13) 0.0637(6) Uani 1 2 d S . .
O1 O 0.5902(7) -0.2500 0.9015(5) 0.112(3) Uani 1 2 d S . .
O2 O 0.5743(4) -0.0734(9) 0.7718(3) 0.1141(19) Uani 1 1 d . . .
O3 O 0.7033(5) -0.2500 0.7981(6) 0.120(3) Uani 1 2 d S . .
N1 N 0.4605(4) 0.2500 0.4739(4) 0.0439(14) Uani 1 2 d S . .
N2 N 0.7394(3) 0.0610(6) 0.6370(3) 0.0438(9) Uani 1 1 d D . .
H2N H 0.703(3) 0.073(9) 0.679(2) 0.066 Uiso 1 1 d D . .
N3 N 0.2347(7) 0.2500 0.5604(7) 0.104(3) Uani 1 2 d S . .
C1 C 0.4718(5) 0.2500 0.5589(5) 0.0444(17) Uani 1 2 d S . .
H1 H 0.4207 0.2500 0.5936 0.053 Uiso 1 2 calc SR . .
C2 C 0.5552(4) 0.2500 0.5993(5) 0.0439(16) Uani 1 2 d S . .
H2A H 0.5597 0.2500 0.6592 0.053 Uiso 1 2 calc SR . .
C3 C 0.6315(4) 0.2500 0.5482(4) 0.0357(14) Uani 1 2 d S . .
C4 C 0.6206(5) 0.2500 0.4596(5) 0.0438(16) Uani 1 2 d S . .
H4 H 0.6706 0.2500 0.4235 0.053 Uiso 1 2 calc SR . .
C5 C 0.5350(5) 0.2500 0.4249(5) 0.0457(17) Uani 1 2 d S . .
H5 H 0.5286 0.2500 0.3652 0.055 Uiso 1 2 calc SR . .
C6 C 0.7242(4) 0.2500 0.5879(4) 0.0380(15) Uani 1 2 d S . .
H6 H 0.7674 0.2500 0.5401 0.046 Uiso 1 2 calc SR . .
C7 C 0.8332(3) 0.0577(8) 0.6710(4) 0.0537(13) Uani 1 1 d . . .
H7A H 0.8750 0.0462 0.6232 0.064 Uiso 1 1 calc R . .
H7B H 0.8410 -0.0615 0.7076 0.064 Uiso 1 1 calc R . .
C8 C 0.8546(5) 0.2500 0.7226(5) 0.0546(19) Uani 1 2 d S . .
H8A H 0.9178 0.2500 0.7380 0.066 Uiso 1 2 calc SR . .
H8B H 0.8197 0.2500 0.7755 0.066 Uiso 1 2 calc SR . .
C9 C 0.1592(8) 0.2500 0.5599(6) 0.073(3) Uani 1 2 d S . .
C10 C 0.0621(7) 0.2500 0.5605(7) 0.084(3) Uani 1 2 d S . .
H10A H 0.0401 0.3193 0.5101 0.125 Uiso 0.50 1 calc PR A -1
H10B H 0.0409 0.3193 0.6112 0.125 Uiso 0.50 1 calc PR A -1
H10C H 0.0405 0.1114 0.5607 0.125 Uiso 0.50 1 calc PR A -1
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'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 N2 117.29(10) . 5_656
N1 Ag1 N2 117.29(10) . 4_656
N2 Ag1 N2 117.94(19) 5_656 4_656
N1 Ag1 N3 98.6(3) . .
N2 Ag1 N3 99.49(16) 5_656 .
N2 Ag1 N3 99.49(16) 4_656 .
O1 Cl1 O2 111.9(3) . 8
O1 Cl1 O2 111.9(3) . .
O2 Cl1 O2 110.1(5) 8 .
O1 Cl1 O3 109.8(6) . .
O2 Cl1 O3 106.4(3) 8 .
O2 Cl1 O3 106.4(3) . .
C1 N1 C5 117.2(6) . .
C1 N1 Ag1 117.9(5) . .
C5 N1 Ag1 124.9(5) . .
C6 N2 C7 109.9(4) . .
C6 N2 Ag1 118.0(3) . 5_656
C7 N2 Ag1 116.5(3) . 5_656
C6 N2 H2N 103(4) . .
C7 N2 H2N 109(4) . .
Ag1 N2 H2N 99(4) 5_656 .
C9 N3 Ag1 118.8(9) . .
N1 C1 C2 124.0(7) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.3(7) . .
C3 C2 H2A 120.9 . .
C1 C2 H2A 120.9 . .
C2 C3 C4 118.2(6) . .
C2 C3 C6 121.0(6) . .
C4 C3 C6 120.8(6) . .
C5 C4 C3 119.6(7) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 122.7(7) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 N2 114.6(5) 8_565 .
N2 C6 C3 110.6(4) 8_565 .
N2 C6 C3 110.6(4) . .
N2 C6 H6 106.9 8_565 .
N2 C6 H6 106.9 . .
C3 C6 H6 106.9 . .
N2 C7 C8 111.6(5) . .
N2 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
N2 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C7 C8 C7 111.2(6) . 8_565
C7 C8 H8A 109.4 . .
C7 C8 H8A 109.4 8_565 .
C7 C8 H8B 109.4 . .
C7 C8 H8B 109.4 8_565 .
H8A C8 H8B 108.0 . .
N3 C9 C10 179.2(12) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.300(5) .
Ag1 N2 2.370(4) 5_656
Ag1 N2 2.370(4) 4_656
Ag1 N3 2.466(9) .
Cl1 O1 1.405(7) .
Cl1 O2 1.407(5) 8
Cl1 O2 1.407(5) .
Cl1 O3 1.433(8) .
N1 C1 1.328(9) .
N1 C5 1.342(9) .
N2 C6 1.467(5) .
N2 C7 1.491(6) .
N2 Ag1 2.370(4) 5_656
N2 H2N 0.86(3) .
N3 C9 1.122(14) .
C1 C2 1.389(9) .
C1 H1 0.9300 .
C2 C3 1.383(9) .
C2 H2A 0.9300 .
C3 C4 1.384(9) .
C3 C6 1.508(9) .
C4 C5 1.382(9) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 N2 1.467(5) 8_565
C6 H6 0.9800 .
C7 C8 1.522(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C7 1.522(7) 8_565
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.444(14) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
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
N2 H2N O2 0.86(3) 2.57(3) 3.340(7) 150(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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 Ag1 N1 C1 -105.38(14) 5_656 . . .
N2 Ag1 N1 C1 105.38(14) 4_656 . . .
N3 Ag1 N1 C1 0.0 . . . .
N2 Ag1 N1 C5 74.62(14) 5_656 . . .
N2 Ag1 N1 C5 -74.62(14) 4_656 . . .
N3 Ag1 N1 C5 180.0 . . . .
N1 Ag1 N3 C9 180.000(2) . . . .
N2 Ag1 N3 C9 -60.32(10) 5_656 . . .
N2 Ag1 N3 C9 60.32(10) 4_656 . . .
C5 N1 C1 C2 0.000(2) . . . .
Ag1 N1 C1 C2 180.000(1) . . . .
N1 C1 C2 C3 0.000(2) . . . .
C1 C2 C3 C4 0.000(1) . . . .
C1 C2 C3 C6 180.000(1) . . . .
C2 C3 C4 C5 0.000(1) . . . .
C6 C3 C4 C5 180.000(1) . . . .
C1 N1 C5 C4 0.000(1) . . . .
Ag1 N1 C5 C4 180.0 . . . .
C3 C4 C5 N1 0.000(1) . . . .
C7 N2 C6 N2 -57.7(7) . . . 8_565
Ag1 N2 C6 N2 165.4(3) 5_656 . . 8_565
C7 N2 C6 C3 176.4(5) . . . .
Ag1 N2 C6 C3 39.6(6) 5_656 . . .
C2 C3 C6 N2 -64.0(4) . . . 8_565
C4 C3 C6 N2 116.0(4) . . . 8_565
C2 C3 C6 N2 64.0(4) . . . .
C4 C3 C6 N2 -116.0(4) . . . .
C6 N2 C7 C8 53.8(6) . . . .
Ag1 N2 C7 C8 -168.6(4) 5_656 . . .
N2 C7 C8 C7 -52.6(8) . . . 8_565
Ag1 N3 C9 C10 180.00(17) . . . .
