#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/64/7206465.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_7206465
loop_
_publ_author_name
'Bai, Hong-Ye'
'Yang, Jin'
'Liu, Bo'
'Ma, Jian-Fang'
'Kan, Wei-Qiu'
'Liu, Yun-Yu'
'Liu, Ying-Ying'
_publ_section_title
;
 Syntheses, structures, and photoluminescence of five silver(i)
 coordination polymers based on tetrakis(imidazol-1-ylmethyl)methane
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5877
_journal_paper_doi               10.1039/c0ce00834f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C8.5 H10 Ag1 N4, N O3, 0.5 (H2 O)'
_chemical_formula_sum            'C8.5 H11 Ag N5 O3.5'
_chemical_formula_weight         347.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.128(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   7.759(5)
_cell_length_b                   23.455(5)
_cell_length_c                   13.184(5)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      4.4
_cell_volume                     2380.8(19)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5440
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    1.706
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0411
_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)+(0.0789P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                1925
_reflns_number_total             2754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00834f.txt
_cod_data_source_block           compound-1
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8.50 H11 Ag N5 O3.50'
_cod_database_code               7206465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.32797(5) 0.839611(13) 0.11211(3) 0.05301(18) Uani 1 1 d .
C1 C 0.2163(5) 0.72986(15) 0.2130(3) 0.0355(9) Uani 1 1 d .
H1 H 0.1508 0.7510 0.2539 0.043 Uiso 1 1 calc R
C2 C 0.3838(6) 0.70689(17) 0.1027(3) 0.0379(9) Uani 1 1 d .
H2 H 0.4561 0.7095 0.0517 0.045 Uiso 1 1 calc R
C3 C 0.3368(5) 0.65804(16) 0.1466(3) 0.0352(9) Uani 1 1 d .
H3 H 0.3715 0.6212 0.1324 0.042 Uiso 1 1 calc R
C4 C 0.1597(5) 0.63589(15) 0.2908(2) 0.0269(7) Uani 1 1 d .
H4A H 0.1277 0.6595 0.3459 0.032 Uiso 1 1 calc R
H4B H 0.2522 0.6107 0.3197 0.032 Uiso 1 1 calc R
C5 C 0.0000 0.59861(18) 0.2500 0.0214(9) Uani 1 2 d S
C6 C -0.0497(5) 0.56309(14) 0.3409(2) 0.0245(7) Uani 1 1 d .
H6A H -0.0592 0.5889 0.3974 0.029 Uiso 1 1 calc R
H6B H -0.1639 0.5469 0.3211 0.029 Uiso 1 1 calc R
C7 C 0.0284(5) 0.46068(14) 0.3663(2) 0.0282(8) Uani 1 1 d .
H7 H -0.0754 0.4468 0.3325 0.034 Uiso 1 1 calc R
C8 C 0.2241(5) 0.51995(16) 0.4340(3) 0.0335(8) Uani 1 1 d .
H8 H 0.2828 0.5531 0.4560 0.040 Uiso 1 1 calc R
C9 C 0.2801(5) 0.46582(18) 0.4524(3) 0.0408(9) Uani 1 1 d .
H9 H 0.3860 0.4555 0.4887 0.049 Uiso 1 1 calc R
O1 O 0.8825(5) 0.96586(15) 0.1990(3) 0.0639(9) Uani 1 1 d .
O2 O 1.0000 1.0443(2) 0.2500 0.0656(14) Uani 1 2 d S
O1W O 0.0000 0.8504(4) 0.2500 0.126(3) Uani 1 2 d SU
O3 O 0.6069(18) 0.7843(7) -0.0234(9) 0.138(6) Uani 0.50 1 d P
O4' O 0.793(3) 0.8510(7) 0.0463(14) 0.043(4) Uani 0.18 1 d PU
O4'' O 0.729(4) 0.8450(11) 0.086(2) 0.037(7) Uani 0.12 1 d PU
O4 O 0.708(3) 0.8424(7) 0.0510(15) 0.037(4) Uani 0.20 1 d PU
O5' O 0.869(3) 0.7747(9) 0.0804(15) 0.061(5) Uani 0.20 1 d PU
O5 O 0.836(2) 0.7518(7) 0.0548(11) 0.060(4) Uani 0.30 1 d PU
N1 N 0.3074(5) 0.75185(13) 0.1459(3) 0.0394(8) Uani 1 1 d .
N2 N 0.2291(4) 0.67339(12) 0.2153(2) 0.0281(6) Uani 1 1 d .
N3 N 0.0681(4) 0.51661(11) 0.3782(2) 0.0243(6) Uani 1 1 d .
N4 N 0.1563(4) 0.42864(13) 0.4088(2) 0.0335(7) Uani 1 1 d .
N5 N 1.0000 0.9923(2) 0.2500 0.0389(11) Uani 1 2 d S
N6 N 0.7241(15) 0.7969(5) 0.0339(8) 0.070(2) Uani 0.50 1 d PU
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'
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'
N N 0.0061 0.0033 '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
N4 Ag1 N1 175.09(12) 4 .
N1 C1 N2 111.4(3) . .
N1 C1 H1 124.3 . .
N2 C1 H1 124.3 . .
C3 C2 N1 108.7(4) . .
C3 C2 H2 125.6 . .
N1 C2 H2 125.6 . .
C2 C3 N2 106.4(3) . .
C2 C3 H3 126.8 . .
N2 C3 H3 126.8 . .
N2 C4 C5 116.2(2) . .
N2 C4 H4A 108.2 . .
C5 C4 H4A 108.2 . .
N2 C4 H4B 108.2 . .
C5 C4 H4B 108.2 . .
H4A C4 H4B 107.4 . .
C6 C5 C6 114.8(4) 2 .
C6 C5 C4 107.81(19) 2 .
C6 C5 C4 107.40(18) . .
C6 C5 C4 107.40(18) 2 2
C6 C5 C4 107.81(19) . 2
C4 C5 C4 111.7(4) . 2
N3 C6 C5 117.1(3) . .
N3 C6 H6A 108.0 . .
C5 C6 H6A 108.0 . .
N3 C6 H6B 108.0 . .
C5 C6 H6B 108.0 . .
H6A C6 H6B 107.3 . .
N4 C7 N3 110.9(3) . .
N4 C7 H7 124.6 . .
N3 C7 H7 124.6 . .
N3 C8 C9 107.0(3) . .
N3 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
C8 C9 N4 109.2(4) . .
C8 C9 H9 125.4 . .
N4 C9 H9 125.4 . .
O5 O3 N6 97.3(19) 7_665 .
O5 O3 O5' 17.8(13) 7_665 7_665
N6 O3 O5' 113.9(17) . 7_665
O5 O3 O4 129.9(17) 7_665 .
N6 O3 O4 35.9(10) . .
O5' O3 O4 147.7(14) 7_665 .
O4 O4' O4'' 37(2) . .
O4 O4' N6 52(2) . .
O4'' O4' N6 69(3) . .
O4' O4'' N6 77(3) . .
O4' O4 N6 97(3) . .
O4' O4 O3 121(3) . .
N6 O4 O3 37.7(11) . .
O5 O5' N6 80(3) . .
O5 O5' O3 29(2) . 7_665
N6 O5' O3 105.3(16) . 7_665
O5' O5 O3 133(3) . 7_665
O5' O5 N6 71(2) . .
O3 O5 N6 144.9(17) 7_665 .
O5' O5 N6 165(3) . 7_665
O3 O5 N6 43.3(11) 7_665 7_665
N6 O5 N6 105.8(11) . 7_665
C1 N1 C2 106.1(3) . .
C1 N1 Ag1 126.1(3) . .
C2 N1 Ag1 127.9(3) . .
C1 N2 C3 107.5(3) . .
C1 N2 C4 125.1(3) . .
C3 N2 C4 126.7(3) . .
C8 N3 C7 107.3(3) . .
C8 N3 C6 128.6(3) . .
C7 N3 C6 123.9(3) . .
C7 N4 C9 105.5(3) . .
C7 N4 Ag1 124.2(3) . 4_545
C9 N4 Ag1 129.5(3) . 4_545
O2 N5 O1 120.2(3) . 2_755
O2 N5 O1 120.2(3) . .
O1 N5 O1 119.5(5) 2_755 .
O4 N6 O3 106.4(18) . .
O4 N6 O5' 113.6(18) . .
O3 N6 O5' 140.0(16) . .
O4 N6 O4'' 20.3(14) . .
O3 N6 O4'' 122(2) . .
O5' N6 O4'' 97.2(18) . .
O4 N6 O5 142.3(17) . .
O3 N6 O5 111.3(13) . .
O5' N6 O5 28.7(10) . .
O4'' N6 O5 125.1(18) . .
O4 N6 O4' 30.4(11) . .
O3 N6 O4' 125.4(15) . .
O5' N6 O4' 90.7(15) . .
O4'' N6 O4' 33.6(13) . .
O5 N6 O4' 117.3(15) . .
O4 N6 O5 141.4(15) . 7_665
O3 N6 O5 39.4(11) . 7_665
O5' N6 O5 101.9(13) . 7_665
O4'' N6 O5 160.7(18) . 7_665
O5 N6 O5 74.2(11) . 7_665
O4' N6 O5 142.0(11) . 7_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.112(3) 4
Ag1 N1 2.117(3) .
C1 N1 1.305(5) .
C1 N2 1.328(4) .
C1 H1 0.9300 .
C2 C3 1.354(5) .
C2 N1 1.368(6) .
C2 H2 0.9300 .
C3 N2 1.355(5) .
C3 H3 0.9300 .
C4 N2 1.479(4) .
C4 C5 1.557(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.547(4) 2
C5 C6 1.547(4) .
C5 C4 1.557(4) 2
C6 N3 1.468(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N4 1.314(5) .
C7 N3 1.352(4) .
C7 H7 0.9300 .
C8 N3 1.338(5) .
C8 C9 1.354(5) .
C8 H8 0.9300 .
C9 N4 1.370(5) .
C9 H9 0.9300 .
O1 N5 1.231(4) .
O2 N5 1.220(6) .
O3 O5 1.062(18) 7_665
O3 N6 1.147(14) .
O3 O5' 1.60(3) 7_665
O3 O4 1.80(3) .
O4' O4 0.70(2) .
O4' O4'' 0.78(3) .
O4' N6 1.38(2) .
O4'' N6 1.32(3) .
O4 N6 1.101(18) .
O5' O5 0.67(2) .
O5' N6 1.32(2) .
O5' O3 1.60(3) 7_665
O5 O3 1.062(18) 7_665
O5 N6 1.376(18) .
O5 N6 1.66(2) 7_665
N4 Ag1 2.112(3) 4_545
N5 O1 1.231(4) 2_755
N6 O5 1.66(2) 7_665
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_4
N1 C2 C3 N2 1.1(5) . .
N2 C4 C5 C6 55.5(4) . 2
N2 C4 C5 C6 179.8(3) . .
N2 C4 C5 C4 -62.2(2) . 2
C6 C5 C6 N3 48.4(2) 2 .
C4 C5 C6 N3 -71.4(4) . .
C4 C5 C6 N3 168.1(3) 2 .
N3 C8 C9 N4 -1.0(5) . .
O4 O4' O4'' N6 55(4) . .
O4'' O4' O4 N6 -106(5) . .
O4'' O4' O4 O3 -137(5) . .
N6 O4' O4 O3 -31.1(13) . .
O5 O3 O4 O4' 27(4) 7_665 .
N6 O3 O4 O4' 57(3) . .
O5' O3 O4 O4' 30(4) 7_665 .
O5 O3 O4 N6 -29(2) 7_665 .
O5' O3 O4 N6 -27(2) 7_665 .
N6 O5' O5 O3 150(3) . 7_665
O3 O5' O5 N6 -150(3) 7_665 .
N6 O5' O5 N6 81(11) . 7_665
O3 O5' O5 N6 -69(10) 7_665 7_665
N2 C1 N1 C2 -0.2(5) . .
N2 C1 N1 Ag1 179.4(2) . .
C3 C2 N1 C1 -0.6(5) . .
C3 C2 N1 Ag1 179.9(3) . .
N4 Ag1 N1 C1 26.1(18) 4 .
N4 Ag1 N1 C2 -154.5(14) 4 .
N1 C1 N2 C3 0.9(4) . .
N1 C1 N2 C4 172.3(3) . .
C2 C3 N2 C1 -1.2(4) . .
C2 C3 N2 C4 -172.4(3) . .
C5 C4 N2 C1 109.4(4) . .
C5 C4 N2 C3 -80.9(5) . .
C9 C8 N3 C7 2.1(4) . .
C9 C8 N3 C6 178.1(3) . .
N4 C7 N3 C8 -2.5(4) . .
N4 C7 N3 C6 -178.8(3) . .
C5 C6 N3 C8 74.6(4) . .
C5 C6 N3 C7 -110.0(3) . .
N3 C7 N4 C9 1.9(4) . .
N3 C7 N4 Ag1 -168.9(2) . 4_545
C8 C9 N4 C7 -0.6(4) . .
C8 C9 N4 Ag1 169.6(3) . 4_545
O4' O4 N6 O3 -134(2) . .
O4' O4 N6 O5' 44(3) . .
O3 O4 N6 O5' 178(2) . .
O4' O4 N6 O4'' 82(5) . .
O3 O4 N6 O4'' -144(5) . .
O4' O4 N6 O5 44(4) . .
O3 O4 N6 O5 178(3) . .
O3 O4 N6 O4' 134(2) . .
O4' O4 N6 O5 -111(3) . 7_665
O3 O4 N6 O5 22.7(16) . 7_665
O5 O3 N6 O4 157.7(16) 7_665 .
O5' O3 N6 O4 164.6(14) 7_665 .
O5 O3 N6 O5' -19(2) 7_665 .
O5' O3 N6 O5' -12(3) 7_665 .
O4 O3 N6 O5' -177(3) . .
O5 O3 N6 O4'' 172(2) 7_665 .
O5' O3 N6 O4'' 178.5(19) 7_665 .
O4 O3 N6 O4'' 14(2) . .
O5 O3 N6 O5 -20.8(19) 7_665 .
O5' O3 N6 O5 -13.9(16) 7_665 .
O4 O3 N6 O5 -178(2) . .
O5 O3 N6 O4' 131.1(17) 7_665 .
O5' O3 N6 O4' 138.0(15) 7_665 .
O4 O3 N6 O4' -26.6(15) . .
O5' O3 N6 O5 6.9(13) 7_665 7_665
O4 O3 N6 O5 -157.7(16) . 7_665
O5 O5' N6 O4 -180(2) . .
O3 O5' N6 O4 -165.1(15) 7_665 .
O5 O5' N6 O3 -3(4) . .
O3 O5' N6 O3 12(3) 7_665 .
O5 O5' N6 O4'' 168(3) . .
O3 O5' N6 O4'' -177.5(17) 7_665 .
O3 O5' N6 O5 14.7(17) 7_665 .
O5 O5' N6 O4' -159(2) . .
O3 O5' N6 O4' -144.5(13) 7_665 .
O5 O5' N6 O5 -15(3) . 7_665
O3 O5' N6 O5 -0.6(16) 7_665 7_665
O4' O4'' N6 O4 -65(5) . .
O4' O4'' N6 O3 -107(3) . .
O4' O4'' N6 O5' 80(3) . .
O4' O4'' N6 O5 87(3) . .
O4' O4'' N6 O5 -91(5) . 7_665
O5' O5 N6 O4 0(4) . .
O3 O5 N6 O4 -140(3) 7_665 .
N6 O5 N6 O4 -164(2) 7_665 .
O5' O5 N6 O3 178(2) . .
O3 O5 N6 O3 38(4) 7_665 .
N6 O5 N6 O3 13.5(13) 7_665 .
O3 O5 N6 O5' -140(5) 7_665 .
N6 O5 N6 O5' -164(3) 7_665 .
O5' O5 N6 O4'' -15(3) . .
O3 O5 N6 O4'' -155(3) 7_665 .
N6 O5 N6 O4'' -179(2) 7_665 .
O5' O5 N6 O4' 24(3) . .
O3 O5 N6 O4' -117(3) 7_665 .
N6 O5 N6 O4' -140.8(13) 7_665 .
O5' O5 N6 O5 164(3) . 7_665
O3 O5 N6 O5 24(3) 7_665 7_665
N6 O5 N6 O5 0.000(2) 7_665 7_665
O4'' O4' N6 O4 38(3) . .
O4 O4' N6 O3 58(3) . .
O4'' O4' N6 O3 97(3) . .
O4 O4' N6 O5' -140(3) . .
O4'' O4' N6 O5' -102(3) . .
O4 O4' N6 O4'' -38(3) . .
O4 O4' N6 O5 -152(3) . .
O4'' O4' N6 O5 -113(3) . .
O4 O4' N6 O5 109(3) . 7_665
O4'' O4' N6 O5 147(3) . 7_665
