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#$Date: 2016-03-26 14:33:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180267 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/53/7115379.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_7115379
loop_
_publ_author_name
'Ji Zheng'
'Ya-Dong Yu'
'Fang-Fang Liu'
'Bao-Yu Liu'
'Gang Wei'
'Xiao-Chun Huang'
_publ_section_title
;
 Modulation of argentophilic interactions by bridging amine ligands:
 photoluminescence tuneable by excitation energy or temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              9000
_journal_paper_doi               10.1039/C4cc01523A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C20 H26 Ag4 N10 O10'
_chemical_formula_weight         997.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.741(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8790(8)
_cell_length_b                   11.7678(14)
_cell_length_c                   17.321(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1400.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7872
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.6016
_exptl_absorpt_correction_T_min  0.4841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0306
_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)+(0.0607P)²+2.2877P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                2197
_reflns_number_total             2441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01523a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      p2(1)/n
_cod_database_code               7115379
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.09242(6) -0.01808(3) 0.20787(2) 0.03667(15) Uani 1 1 d .
Ag2 Ag 0.28902(6) 0.10343(3) -0.13113(2) 0.03991(16) Uani 1 1 d .
O1 O 0.3163(6) -0.1625(3) -0.1454(2) 0.0432(9) Uani 1 1 d .
O2 O 0.3286(5) -0.3027(3) -0.0619(2) 0.0389(8) Uani 1 1 d .
H2 H 0.3175 -0.3120 -0.0154 0.058 Uiso 1 1 d R
O3 O 0.2948(6) -0.3292(3) 0.0786(2) 0.0408(8) Uani 1 1 d .
O4 O 0.2053(6) -0.2310(3) 0.1796(2) 0.0422(9) Uani 1 1 d .
O5W O 0.0182(6) 0.4228(3) 0.7777(2) 0.0541(11) Uani 1 1 d .
H5WB H -0.0505 0.4018 0.8146 0.065 Uiso 1 1 d R
H5WA H -0.0066 0.3883 0.7352 0.065 Uiso 1 1 d R
N1 N 0.2023(6) 0.2282(3) -0.0223(2) 0.0346(9) Uani 1 1 d .
N2 N 0.2635(5) -0.0016(3) -0.0296(2) 0.0236(8) Uani 1 1 d .
N3 N 0.2147(5) -0.0283(3) 0.0963(2) 0.0250(8) Uani 1 1 d .
N4 N -0.0427(7) 0.0135(4) 0.3157(3) 0.0407(10) Uani 1 1 d .
H4C H -0.0305 -0.0477 0.3457 0.061 Uiso 1 1 d R
H4A H -0.1683 0.0289 0.3064 0.061 Uiso 1 1 d R
H4B H 0.0150 0.0725 0.3394 0.061 Uiso 1 1 d R
N5 N 0.3751(7) 0.1706(4) -0.2392(2) 0.0419(10) Uani 1 1 d .
H5B H 0.4004 0.1136 -0.2710 0.063 Uiso 1 1 d R
H5C H 0.4813 0.2130 -0.2313 0.063 Uiso 1 1 d R
H5A H 0.2794 0.2130 -0.2601 0.063 Uiso 1 1 d R
C1 C 0.1869(8) 0.3421(4) -0.0201(3) 0.0442(13) Uani 1 1 d .
H1 H 0.1815 0.3817 -0.0666 0.053 Uiso 1 1 d R
C2 C 0.1787(8) 0.4023(4) 0.0468(4) 0.0426(13) Uani 1 1 d .
H2A H 0.1680 0.4811 0.0460 0.051 Uiso 1 1 d R
C3 C 0.1865(7) 0.3437(4) 0.1156(3) 0.0393(12) Uani 1 1 d .
H3 H 0.1815 0.3828 0.1621 0.047 Uiso 1 1 d R
C4 C 0.2019(7) 0.2267(4) 0.1154(3) 0.0341(11) Uani 1 1 d .
H4 H 0.2070 0.1860 0.1615 0.041 Uiso 1 1 d R
C5 C 0.2096(6) 0.1714(4) 0.0451(3) 0.0249(9) Uani 1 1 d .
C6 C 0.2274(6) 0.0466(3) 0.0378(2) 0.0235(9) Uani 1 1 d .
C7 C 0.2773(6) -0.1151(3) -0.0146(3) 0.0254(9) Uani 1 1 d .
C8 C 0.2490(6) -0.1316(4) 0.0635(3) 0.0241(9) Uani 1 1 d .
C9 C 0.3098(7) -0.1951(4) -0.0785(3) 0.0306(10) Uani 1 1 d .
C10 C 0.2483(7) -0.2369(4) 0.1110(3) 0.0295(10) 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'
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
N3 Ag1 N4 172.72(15) . .
N3 Ag1 O4 69.71(12) . .
N4 Ag1 O4 117.43(14) . .
N3 Ag1 Ag2 87.44(10) . 3
N4 Ag1 Ag2 92.11(13) . 3
O4 Ag1 Ag2 82.15(9) . 3
N5 Ag2 N2 163.33(16) . .
N5 Ag2 N1 122.13(15) . .
N2 Ag2 N1 71.88(13) . .
N5 Ag2 Ag1 90.50(13) . 3
N2 Ag2 Ag1 93.70(10) . 3
N1 Ag2 Ag1 106.99(10) . 3
N5 Ag2 O1 106.16(14) . .
N2 Ag2 O1 60.20(11) . .
N1 Ag2 O1 131.68(11) . .
Ag1 Ag2 O1 72.05(7) 3 .
C9 O1 Ag2 103.4(3) . .
C9 O2 H2 109.5 . .
C10 O4 Ag1 108.2(3) . .
H5WB O5W H5WA 114.6 . .
C5 N1 C1 118.1(4) . .
C5 N1 Ag2 111.4(3) . .
C1 N1 Ag2 129.2(3) . .
C6 N2 C7 105.3(4) . .
C6 N2 Ag2 119.7(3) . .
C7 N2 Ag2 135.0(3) . .
C6 N3 C8 104.4(4) . .
C6 N3 Ag1 133.0(3) . .
C8 N3 Ag1 120.5(3) . .
Ag1 N4 H4C 109.5 . .
Ag1 N4 H4A 109.5 . .
H4C N4 H4A 109.5 . .
Ag1 N4 H4B 109.5 . .
H4C N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
Ag2 N5 H5B 109.5 . .
Ag2 N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
Ag2 N5 H5A 109.5 . .
H5B N5 H5A 109.5 . .
H5C N5 H5A 109.5 . .
N1 C1 C2 123.3(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 118.3(5) . .
C1 C2 H2A 120.8 . .
C3 C2 H2A 120.8 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.5(5) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
N1 C5 C4 121.9(4) . .
N1 C5 C6 114.8(4) . .
C4 C5 C6 123.3(4) . .
N2 C6 N3 113.7(4) . .
N2 C6 C5 121.2(4) . .
N3 C6 C5 125.1(4) . .
N2 C7 C8 108.1(4) . .
N2 C7 C9 119.5(4) . .
C8 C7 C9 132.4(4) . .
N3 C8 C7 108.4(4) . .
N3 C8 C10 120.3(4) . .
C7 C8 C10 131.2(4) . .
O1 C9 O2 120.4(4) . .
O1 C9 C7 121.6(4) . .
O2 C9 C7 118.0(4) . .
O4 C10 O3 123.2(4) . .
O4 C10 C8 119.4(4) . .
O3 C10 C8 117.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.147(4) .
Ag1 N4 2.158(4) .
Ag1 O4 2.675(4) .
Ag1 Ag2 3.0540(6) 3
Ag2 N5 2.141(4) .
Ag2 N2 2.164(4) .
Ag2 N1 2.485(4) .
Ag2 Ag1 3.0540(6) 3
Ag2 O1 3.145(4) .
O1 C9 1.224(6) .
O2 C9 1.304(6) .
O2 H2 0.8200 .
O3 C10 1.270(6) .
O4 C10 1.240(6) .
O5W H5WB 0.8500 .
O5W H5WA 0.8499 .
N1 C5 1.344(6) .
N1 C1 1.346(6) .
N2 C6 1.332(6) .
N2 C7 1.363(5) .
N3 C6 1.349(6) .
N3 C8 1.367(6) .
N4 H4C 0.8900 .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N5 H5B 0.8900 .
N5 H5C 0.8900 .
N5 H5A 0.8900 .
C1 C2 1.362(8) .
C1 H1 0.9300 .
C2 C3 1.376(8) .
C2 H2A 0.9300 .
C3 C4 1.381(7) .
C3 H3 0.9299 .
C4 C5 1.384(7) .
C4 H4 0.9300 .
C5 C6 1.479(6) .
C7 C8 1.390(6) .
C7 C9 1.478(6) .
C8 C10 1.488(6) .
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
O5W H5WB O4 0.85 2.28 2.849(5) 124.6 3_556
O5W H5WA O1 0.85 2.16 2.793(5) 130.5 2
N4 H4C O2 0.89 2.60 3.408(6) 151.7 4_556
N4 H4A O5W 0.89 2.26 3.151(6) 176.3 4_565
N4 H4B O3 0.89 2.21 3.064(6) 160.3 2
N5 H5B O5W 0.89 2.32 3.087(6) 144.6 2_545
N5 H5C O4 0.89 2.30 3.101(6) 148.9 3_655
N5 H5A O1 0.89 2.27 3.056(6) 147.1 2_554
