#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207882.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_7207882
loop_
_publ_author_name
'Chainok, Kittipong'
'Neville, Suzanne M.'
'Forsyth, Craig M.'
'Gee, William J.'
'Murray, Keith S.'
'Batten, Stuart R.'
_publ_section_title
;
 Supramolecular architecture of silver(I) coordination polymers containing
 polydentate N-donor ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3717
_journal_paper_doi               10.1039/c2ce25225b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C20 H11 Ag2 N15'
_chemical_formula_sum            'C20 H11 Ag2 N15'
_chemical_formula_weight         677.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.735(2)
_cell_angle_beta                 99.024(2)
_cell_angle_gamma                94.537(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5876(3)
_cell_length_b                   11.6328(6)
_cell_length_c                   13.6088(7)
_cell_measurement_reflns_used    16969
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.99
_cell_measurement_theta_min      1.54
_cell_volume                     1162.33(10)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker Axs 2005)'
_computing_molecular_graphics    'X-seed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.664
_diffrn_measurement_device_type  'Bruker X8 Apex KAPPA CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16969
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.99
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.729
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.866
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0216
_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)+(0.0221P)²+0.8668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                5731
_reflns_number_total             6296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25225b.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207882
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ag2 Ag 0.087289(19) 0.290455(12) 0.598292(12) 0.02579(5) Uani 1 1 d .
Ag1 Ag 0.56366(2) 0.850429(12) 0.875524(12) 0.02762(5) Uani 1 1 d .
N5 N 0.4527(2) 0.72332(14) 0.97676(11) 0.0207(3) Uani 1 1 d .
N12 N 0.1875(2) 0.40898(13) 0.47681(11) 0.0181(3) Uani 1 1 d .
N7 N 0.3533(2) 0.69528(13) 0.77217(11) 0.0172(3) Uani 1 1 d .
N9 N 0.15400(19) 0.49072(13) 0.67182(11) 0.0163(3) Uani 1 1 d .
N10 N 0.1302(2) 0.54465(14) 0.76930(11) 0.0182(3) Uani 1 1 d .
N6 N 0.2556(2) 0.55026(14) 0.96951(12) 0.0231(3) Uani 1 1 d .
N8 N 0.2778(2) 0.67924(13) 0.66755(11) 0.0172(3) Uani 1 1 d .
N3 N 0.7618(3) 1.00146(16) 0.89543(14) 0.0331(4) Uani 1 1 d .
C11 C 0.2711(2) 0.62702(14) 0.81898(13) 0.0162(3) Uani 1 1 d .
C13 C 0.2524(2) 0.51993(14) 0.51915(12) 0.0150(3) Uani 1 1 d .
C12 C 0.2257(2) 0.56216(14) 0.62385(12) 0.0149(3) Uani 1 1 d .
C16 C 0.2147(2) 0.37329(16) 0.38240(14) 0.0207(3) Uani 1 1 d .
H16 H 0.1734 0.2968 0.3500 0.025 Uiso 1 1 calc R
C10 C 0.3306(2) 0.63442(15) 0.92921(13) 0.0175(3) Uani 1 1 d .
N11 N 0.3382(2) 0.59748(13) 0.47689(11) 0.0201(3) Uani 1 1 d .
N15 N 0.5657(2) -0.13939(15) 0.65116(14) 0.0273(3) Uani 1 1 d .
N14 N 0.8489(2) 0.15668(15) 0.54494(14) 0.0289(4) Uani 1 1 d .
C20 C 0.5773(2) -0.04507(16) 0.63636(14) 0.0204(3) Uani 1 1 d .
C15 C 0.3023(3) 0.44651(17) 0.33140(13) 0.0219(4) Uani 1 1 d .
H15 H 0.3203 0.4209 0.2655 0.026 Uiso 1 1 calc R
N13 N 0.3322(2) 0.19567(16) 0.64423(16) 0.0346(4) Uani 1 1 d .
C14 C 0.3621(3) 0.55885(17) 0.38186(14) 0.0242(4) Uani 1 1 d .
H14 H 0.4212 0.6098 0.3489 0.029 Uiso 1 1 calc R
C18 C 0.5889(2) 0.07118(16) 0.61851(14) 0.0214(3) Uani 1 1 d .
C9 C 0.3149(3) 0.55487(18) 1.06835(15) 0.0307(4) Uani 1 1 d .
H9 H 0.2664 0.4985 1.1005 0.037 Uiso 1 1 calc R
N4 N 0.3031(3) 0.9850(2) 0.85800(19) 0.0477(5) Uani 1 1 d .
C7 C 0.5103(3) 0.72546(18) 1.07509(14) 0.0273(4) Uani 1 1 d .
H7 H 0.5959 0.7855 1.1114 0.033 Uiso 1 1 calc R
C4 C 0.8506(3) 1.08927(17) 0.91334(14) 0.0229(4) Uani 1 1 d .
C17 C 0.4467(3) 0.13844(16) 0.63223(15) 0.0243(4) Uani 1 1 d .
C19 C 0.7322(3) 0.11682(16) 0.57817(14) 0.0224(4) Uani 1 1 d .
C2 C 0.9600(3) 1.19635(16) 0.93288(14) 0.0227(4) Uani 1 1 d .
C5 C 0.1912(3) 0.97029(19) 0.79005(19) 0.0320(5) Uani 1 1 d .
C8 C 0.4456(3) 0.64065(19) 1.12392(15) 0.0322(5) Uani 1 1 d .
H8A H 0.4886 0.6413 1.1919 0.039 Uiso 1 1 calc R
C6 C 0.0498(3) 0.9521(2) 0.7033(2) 0.0445(6) Uani 1 1 d .
H6A H 0.0328 1.0255 0.6818 0.067 Uiso 1 1 calc R
H6B H -0.0595 0.9209 0.7210 0.067 Uiso 1 1 calc R
H6C H 0.0817 0.8977 0.6493 0.067 Uiso 1 1 calc R
C1 C 1.0572(3) 1.24094(17) 1.03008(16) 0.0264(4) Uani 1 1 d .
N1 N 1.1378(3) 1.27883(18) 1.10970(16) 0.0394(5) Uani 1 1 d .
C3 C 0.9764(3) 1.25659(17) 0.85314(16) 0.0297(4) Uani 1 1 d .
N2 N 0.9892(3) 1.30663(18) 0.78796(16) 0.0480(6) Uani 1 1 d .
H1 H 0.100(3) 0.496(2) 0.8015(17) 0.021(5) Uiso 1 1 d .
H3 H 0.349(3) 0.717(2) 0.6408(18) 0.029(6) Uiso 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'
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
N14 Ag2 N13 108.35(7) 1_455 .
N14 Ag2 N9 139.21(6) 1_455 .
N13 Ag2 N9 108.37(6) . .
N14 Ag2 N12 118.78(6) 1_455 .
N13 Ag2 N12 103.40(6) . .
N9 Ag2 N12 68.24(5) . .
N3 Ag1 N5 137.89(6) . .
N3 Ag1 N7 152.29(6) . .
N5 Ag1 N7 69.53(5) . .
N3 Ag1 N4 90.59(8) . .
N5 Ag1 N4 100.47(7) . .
N7 Ag1 N4 86.50(7) . .
C10 N5 C7 116.07(16) . .
C10 N5 Ag1 116.89(11) . .
C7 N5 Ag1 126.79(13) . .
C16 N12 C13 115.75(15) . .
C16 N12 Ag2 129.16(12) . .
C13 N12 Ag2 113.92(11) . .
C11 N7 N8 112.55(14) . .
C11 N7 Ag1 116.45(11) . .
N8 N7 Ag1 129.77(10) . .
C12 N9 N10 113.02(14) . .
C12 N9 Ag2 120.01(11) . .
N10 N9 Ag2 126.91(10) . .
C11 N10 N9 113.37(13) . .
C11 N10 H1 115.6(16) . .
N9 N10 H1 110.8(16) . .
C10 N6 C9 115.39(17) . .
C12 N8 N7 112.94(13) . .
C12 N8 H3 117.6(17) . .
N7 N8 H3 106.4(17) . .
C4 N3 Ag1 170.53(19) . .
N7 C11 N10 121.88(16) . .
N7 C11 C10 119.38(15) . .
N10 C11 C10 118.73(15) . .
N11 C13 N12 127.06(16) . .
N11 C13 C12 115.71(15) . .
N12 C13 C12 117.22(14) . .
N9 C12 N8 121.54(15) . .
N9 C12 C13 119.42(15) . .
N8 C12 C13 119.03(14) . .
N12 C16 C15 121.99(16) . .
N12 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
N6 C10 N5 127.30(16) . .
N6 C10 C11 115.68(15) . .
N5 C10 C11 117.03(15) . .
C13 N11 C14 115.54(16) . .
C19 N14 Ag2 137.76(16) . 1_655
N15 C20 C18 179.1(2) . .
C14 C15 C16 117.32(17) . .
C14 C15 H15 121.3 . .
C16 C15 H15 121.3 . .
C17 N13 Ag2 156.73(19) . .
N11 C14 C15 122.33(17) . .
N11 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C17 C18 C19 119.04(17) . .
C17 C18 C20 119.50(17) . .
C19 C18 C20 121.18(17) . .
N6 C9 C8 122.02(18) . .
N6 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C5 N4 Ag1 123.23(19) . .
N5 C7 C8 121.49(19) . .
N5 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
N3 C4 C2 178.6(2) . .
N13 C17 C18 178.6(2) . .
N14 C19 C18 178.6(2) . .
C1 C2 C4 120.53(18) . .
C1 C2 C3 120.14(18) . .
C4 C2 C3 119.29(17) . .
N4 C5 C6 179.6(3) . .
C7 C8 C9 117.66(18) . .
C7 C8 H8A 121.2 . .
C9 C8 H8A 121.2 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N1 C1 C2 179.2(2) . .
N2 C3 C2 179.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag2 N14 2.2318(17) 1_455
Ag2 N13 2.2920(18) .
Ag2 N9 2.3560(14) .
Ag2 N12 2.4923(15) .
Ag1 N3 2.1711(18) .
Ag1 N5 2.3770(15) .
Ag1 N7 2.4011(15) .
Ag1 N4 2.624(2) .
N5 C10 1.334(2) .
N5 C7 1.336(2) .
N12 C16 1.335(2) .
N12 C13 1.341(2) .
N7 C11 1.282(2) .
N7 N8 1.424(2) .
N9 C12 1.279(2) .
N9 N10 1.413(2) .
N10 C11 1.382(2) .
N10 H1 0.82(2) .
N6 C10 1.332(2) .
N6 C9 1.340(3) .
N8 C12 1.390(2) .
N8 H3 0.83(3) .
N3 C4 1.145(3) .
C11 C10 1.483(2) .
C13 N11 1.330(2) .
C13 C12 1.477(2) .
C16 C15 1.380(3) .
C16 H16 0.9300 .
N11 C14 1.341(2) .
N15 C20 1.148(2) .
N14 C19 1.156(3) .
N14 Ag2 2.2318(17) 1_655
C20 C18 1.412(2) .
C15 C14 1.375(3) .
C15 H15 0.9300 .
N13 C17 1.150(3) .
C14 H14 0.9300 .
C18 C17 1.399(3) .
C18 C19 1.400(3) .
C9 C8 1.380(3) .
C9 H9 0.9300 .
N4 C5 1.132(3) .
C7 C8 1.380(3) .
C7 H7 0.9300 .
C4 C2 1.402(3) .
C2 C1 1.402(3) .
C2 C3 1.404(3) .
C5 C6 1.439(3) .
C8 H8A 0.9300 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C1 N1 1.153(3) .
C3 N2 1.152(3) .
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
N10 H1 N2 0.82(2) 2.26(2) 2.954(2) 144(2) 1_445
N8 H3 N15 0.83(3) 2.22(3) 2.976(2) 151(2) 1_565
