#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:21:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179574 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/39/4503979.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_4503979
loop_
_publ_author_name
'Chen, Huan-Ching'
'Hu, Hui-Ling'
'Chan, Zhi-Kai'
'Yeh, Chun-Wei'
'Jia, Hsi-Wei'
'Wu, Chi-Phi'
'Chen, Jhy-Der'
'Wang, Ju-Chun'
_publ_section_title
;
 Ag(I) Complexes Containing FlexibleN,N‘-Di(2-pyridyl)adipoamide
 Ligands:  Syntheses, Structures, and Ligand Conformations
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              698
_journal_paper_doi               10.1021/cg060619y
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C18 H21 Ag Cl N5 O6'
_chemical_formula_weight         546.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                111.169(10)
_cell_angle_beta                 93.351(13)
_cell_angle_gamma                93.971(13)
_cell_formula_units_Z            2
_cell_length_a                   9.8733(19)
_cell_length_b                   10.3078(18)
_cell_length_c                   11.5645(14)
_cell_measurement_reflns_used    962
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.82
_cell_volume                     1090.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0220
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10548
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.8893
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7588
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.7104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                6279
_reflns_number_total             7588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060619ysi20061229_020634.cif
_cod_data_source_block           6
_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      P1
_cod_database_code               4503979
loop_
_symmetry_equiv_pos_as_xyz
'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
Ag1 Ag 0.50044(3) 0.58313(3) 0.48791(3) 0.05541(17) Uani 1 1 d .
Ag2 Ag 1.01250(3) 0.57285(3) -0.52050(3) 0.05320(16) Uani 1 1 d .
O1 O 0.8867(5) 0.4452(6) 0.2124(5) 0.0626(15) Uani 1 1 d .
O2 O 0.6287(4) 0.7118(5) -0.2435(4) 0.0507(13) Uani 1 1 d .
O3 O 1.3926(4) 0.4653(6) -0.7736(5) 0.0595(15) Uani 1 1 d .
O4 O 1.1219(5) 0.6919(6) -1.2550(4) 0.0600(16) Uani 1 1 d .
N1 N 0.6387(5) 0.4236(5) 0.4699(5) 0.0412(14) Uani 1 1 d .
N2 N 0.6771(5) 0.4203(5) 0.2729(5) 0.0444(14) Uani 1 1 d .
H2 H 0.5924 0.4280 0.2574 0.053 Uiso 1 1 calc R
N3 N 0.8410(5) 0.7267(6) -0.3065(4) 0.0415(14) Uani 1 1 d .
H3A H 0.9248 0.7137 -0.2939 0.050 Uiso 1 1 calc R
N4 N 0.8800(6) 0.7269(6) -0.5006(5) 0.0444(15) Uani 1 1 d .
N5 N 1.1516(5) 0.4163(6) -0.5373(5) 0.0457(15) Uani 1 1 d .
N6 N 1.1846(5) 0.4078(6) -0.7370(5) 0.0436(14) Uani 1 1 d .
H6A H 1.0993 0.4091 -0.7557 0.052 Uiso 1 1 calc R
N7 N 1.3395(5) 0.7434(6) -1.2949(5) 0.0430(14) Uani 1 1 d .
H7N H 1.4245 0.7393 -1.2771 0.052 Uiso 1 1 calc R
N8 N 1.3698(6) 0.7411(6) -1.4906(5) 0.0423(15) Uani 1 1 d .
C1 C 0.6561(7) 0.3797(6) 0.5587(6) 0.0429(16) Uani 1 1 d .
H1A H 0.6024 0.4081 0.6252 0.052 Uiso 1 1 calc R
C2 C 0.7611(9) 0.2841(8) 0.5569(8) 0.073(2) Uani 1 1 d .
H2B H 0.7833 0.2582 0.6243 0.087 Uiso 1 1 calc R
C3 C 0.8204(8) 0.2384(7) 0.4538(8) 0.063(2) Uani 1 1 d .
H3B H 0.8806 0.1704 0.4434 0.075 Uiso 1 1 calc R
C4 C 0.7975(8) 0.2855(8) 0.3658(8) 0.065(2) Uani 1 1 d .
H4A H 0.8496 0.2556 0.2983 0.078 Uiso 1 1 calc R
C5 C 0.7059(5) 0.3730(7) 0.3636(6) 0.0418(17) Uani 1 1 d .
C6 C 0.7615(6) 0.4563(6) 0.2045(5) 0.0406(16) Uani 1 1 d .
C7 C 0.6955(7) 0.5172(7) 0.1165(6) 0.0490(17) Uani 1 1 d .
H7A H 0.6613 0.6045 0.1654 0.059 Uiso 1 1 calc R
H7B H 0.6180 0.4535 0.0687 0.059 Uiso 1 1 calc R
C8 C 0.7943(6) 0.5456(7) 0.0224(5) 0.0423(16) Uani 1 1 d .
H8B H 0.8722 0.6093 0.0693 0.051 Uiso 1 1 calc R
H8C H 0.8277 0.4585 -0.0281 0.051 Uiso 1 1 calc R
C9 C 0.7216(7) 0.6082(8) -0.0626(7) 0.0525(19) Uani 1 1 d .
H9A H 0.6511 0.5396 -0.1173 0.063 Uiso 1 1 calc R
H9B H 0.6781 0.6886 -0.0123 0.063 Uiso 1 1 calc R
C10 C 0.8137(6) 0.6496(8) -0.1354(6) 0.0497(19) Uani 1 1 d .
H10A H 0.8629 0.5706 -0.1792 0.060 Uiso 1 1 calc R
H10B H 0.8798 0.7230 -0.0800 0.060 Uiso 1 1 calc R
C11 C 0.7476(6) 0.7011(7) -0.2286(6) 0.0427(17) Uani 1 1 d .
C12 C 0.8042(7) 0.7746(6) -0.4087(6) 0.0378(16) Uani 1 1 d .
C13 C 0.7047(6) 0.8721(6) -0.3941(7) 0.0433(16) Uani 1 1 d .
H13A H 0.6600 0.9071 -0.3222 0.052 Uiso 1 1 calc R
C14 C 0.6790(8) 0.9126(8) -0.5021(8) 0.0577(19) Uani 1 1 d .
H14A H 0.6087 0.9664 -0.5074 0.069 Uiso 1 1 calc R
C15 C 0.7681(8) 0.8646(8) -0.5985(6) 0.0534(18) Uani 1 1 d .
H15A H 0.7628 0.8979 -0.6632 0.064 Uiso 1 1 calc R
C16 C 0.8537(10) 0.7788(10) -0.5997(8) 0.071(3) Uani 1 1 d .
H16A H 0.9032 0.7469 -0.6688 0.085 Uiso 1 1 calc R
C17 C 1.1688(6) 0.3727(6) -0.4464(5) 0.0406(14) Uani 1 1 d .
H17A H 1.1160 0.4016 -0.3793 0.049 Uiso 1 1 calc R
C18 C 1.2718(9) 0.2781(8) -0.4505(9) 0.071(2) Uani 1 1 d .
H18A H 1.2960 0.2536 -0.3827 0.085 Uiso 1 1 calc R
C19 C 1.3294(8) 0.2284(8) -0.5559(9) 0.064(2) Uani 1 1 d .
H19A H 1.3885 0.1596 -0.5654 0.077 Uiso 1 1 calc R
C20 C 1.3069(8) 0.2713(8) -0.6452(7) 0.060(2) Uani 1 1 d .
H20A H 1.3573 0.2389 -0.7138 0.072 Uiso 1 1 calc R
C21 C 1.2144(6) 0.3607(7) -0.6454(6) 0.0408(17) Uani 1 1 d .
C22 C 1.2671(6) 0.4515(7) -0.8012(6) 0.0472(18) Uani 1 1 d .
C23 C 1.1957(8) 0.4843(10) -0.9076(8) 0.096(3) Uani 1 1 d .
H23A H 1.1215 0.5402 -0.8758 0.115 Uiso 1 1 calc R
H23B H 1.1565 0.3972 -0.9715 0.115 Uiso 1 1 calc R
C24 C 1.2899(7) 0.5626(8) -0.9674(6) 0.0524(18) Uani 1 1 d .
H24A H 1.3218 0.6537 -0.9054 0.063 Uiso 1 1 calc R
H24B H 1.3689 0.5114 -0.9913 0.063 Uiso 1 1 calc R
C25 C 1.2251(8) 0.5826(9) -1.0789(6) 0.0517(19) Uani 1 1 d .
H25A H 1.2158 0.4939 -1.1487 0.062 Uiso 1 1 calc R
H25B H 1.1344 0.6108 -1.0622 0.062 Uiso 1 1 calc R
C26 C 1.3002(7) 0.6839(8) -1.1128(6) 0.0564(18) Uani 1 1 d .
H26A H 1.3914 0.6560 -1.1271 0.068 Uiso 1 1 calc R
H26B H 1.3085 0.7722 -1.0427 0.068 Uiso 1 1 calc R
C27 C 1.2419(7) 0.7079(8) -1.2258(6) 0.0439(18) Uani 1 1 d .
C28 C 1.2974(7) 0.7878(6) -1.3978(6) 0.0389(17) Uani 1 1 d .
C29 C 1.1990(6) 0.8854(7) -1.3802(8) 0.0487(18) Uani 1 1 d .
H29A H 1.1574 0.9210 -1.3066 0.058 Uiso 1 1 calc R
C30 C 1.1678(8) 0.9266(8) -1.4891(8) 0.058(2) Uani 1 1 d .
H30A H 1.0974 0.9812 -1.4914 0.069 Uiso 1 1 calc R
C31 C 1.2498(10) 0.8788(9) -1.5875(7) 0.064(2) Uani 1 1 d .
H31A H 1.2422 0.9109 -1.6529 0.077 Uiso 1 1 calc R
C32 C 1.3325(11) 0.7938(10) -1.5879(9) 0.084(3) Uani 1 1 d .
H32A H 1.3767 0.7589 -1.6601 0.101 Uiso 1 1 calc R
N9 N 0.9910(10) 1.2152(17) -0.2478(9) 0.184(6) Uani 1 1 d .
C33 C 0.9300(15) 1.1298(13) -0.0936(9) 0.145(6) Uani 1 1 d .
H33A H 0.9779 1.0590 -0.0782 0.218 Uiso 1 1 calc R
H33B H 0.8352 1.0971 -0.1158 0.218 Uiso 1 1 calc R
H33C H 0.9396 1.2130 -0.0199 0.218 Uiso 1 1 calc R
N10 N 1.5067(9) -0.0297(10) -0.7432(8) 0.120(3) Uani 1 1 d .
C34 C 0.9921(15) 1.1639(14) -0.2050(11) 0.123(4) Uani 1 1 d .
C35 C 1.5848(14) 0.0266(13) -0.9338(13) 0.155(6) Uani 1 1 d .
H35A H 1.5705 -0.0465 -1.0146 0.233 Uiso 1 1 calc R
H35B H 1.6796 0.0608 -0.9165 0.233 Uiso 1 1 calc R
H35C H 1.5314 0.1015 -0.9322 0.233 Uiso 1 1 calc R
C36 C 1.5456(9) -0.0259(11) -0.8437(8) 0.077(2) Uani 1 1 d .
Cl1 Cl 0.0121(3) 0.9705(3) 0.1643(3) 0.0943(9) Uani 1 1 d .
Cl2 Cl 0.4985(3) 1.1824(3) 0.7982(3) 0.0835(8) Uani 1 1 d .
O5 O 0.0291(3) 1.1082(5) 0.1535(6) 0.187(4) Uani 1 1 d D
O6 O -0.1222(9) 0.9346(8) 0.0999(12) 0.346(9) Uani 1 1 d D
O7 O 0.1126(14) 0.9008(15) 0.1322(10) 0.326(7) Uani 1 1 d .
O8 O 0.0233(6) 1.0303(7) 0.3024(5) 0.1081(19) Uani 1 1 d .
O9 O 0.4091(13) 1.2000(14) 0.8860(14) 0.275(6) Uani 1 1 d .
O10 O 0.4951(11) 1.3192(8) 0.7984(8) 0.168(4) Uani 1 1 d .
O11 O 0.4684(9) 1.0841(9) 0.7078(15) 0.313(10) Uani 1 1 d .
O12 O 0.6344(7) 1.2109(11) 0.8344(9) 0.221(6) 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'
Cl Cl 0.1484 0.1585 '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
N8 Ag1 N1 178.5(2) 1_457 .
N4 Ag2 N5 178.8(2) . .
C1 N1 C5 121.7(6) . .
C1 N1 Ag1 118.7(4) . .
C5 N1 Ag1 119.6(4) . .
C6 N2 C5 128.0(5) . .
C11 N3 C12 123.9(6) . .
C12 N4 C16 113.7(7) . .
C12 N4 Ag2 125.4(5) . .
C16 N4 Ag2 120.5(5) . .
C17 N5 C21 121.7(6) . .
C17 N5 Ag2 118.2(4) . .
C21 N5 Ag2 119.9(5) . .
C22 N6 C21 128.8(5) . .
C27 N7 C28 120.3(6) . .
C28 N8 C32 111.4(7) . .
C28 N8 Ag1 124.0(5) . 1_653
C32 N8 Ag1 123.9(6) . 1_653
N1 C1 C2 120.3(6) . .
C3 C2 C1 115.1(8) . .
C4 C3 C2 121.5(8) . .
C3 C4 C5 125.5(8) . .
C4 C5 N2 127.0(7) . .
C4 C5 N1 115.2(7) . .
N2 C5 N1 117.7(6) . .
O1 C6 N2 123.3(6) . .
O1 C6 C7 122.4(6) . .
N2 C6 C7 114.2(5) . .
C6 C7 C8 114.4(5) . .
C9 C8 C7 111.6(4) . .
C10 C9 C8 111.5(5) . .
C9 C10 C11 114.4(5) . .
O2 C11 N3 121.9(7) . .
O2 C11 C10 126.0(6) . .
N3 C11 C10 111.9(6) . .
N4 C12 C13 128.1(6) . .
N4 C12 N3 111.7(6) . .
C13 C12 N3 119.9(6) . .
C12 C13 C14 114.4(6) . .
C15 C14 C13 116.0(7) . .
C16 C15 C14 122.8(8) . .
C15 C16 N4 124.4(9) . .
N5 C17 C18 119.0(6) . .
C19 C18 C17 116.3(8) . .
C20 C19 C18 122.5(8) . .
C19 C20 C21 123.4(8) . .
N6 C21 C20 126.2(6) . .
N6 C21 N5 117.3(6) . .
C20 C21 N5 116.3(7) . .
O3 C22 N6 120.3(7) . .
O3 C22 C23 125.6(7) . .
N6 C22 C23 114.1(5) . .
C22 C23 C24 114.2(6) . .
C25 C24 C23 114.7(5) . .
C26 C25 C24 113.3(5) . .
C25 C26 C27 116.2(5) . .
O4 C27 N7 123.8(7) . .
O4 C27 C26 121.7(6) . .
N7 C27 C26 114.4(6) . .
N8 C28 C29 128.0(7) . .
N8 C28 N7 112.3(6) . .
C29 C28 N7 119.3(7) . .
C28 C29 C30 114.6(7) . .
C31 C30 C29 116.5(7) . .
C32 C31 C30 120.2(8) . .
C31 C32 N8 128.7(9) . .
N9 C34 C33 146.2(18) . .
N10 C36 C35 160.5(12) . .
O7 Cl1 O6 125.1(8) . .
O7 Cl1 O5 113.2(9) . .
O6 Cl1 O5 94.3(4) . .
O7 Cl1 O8 107.3(6) . .
O6 Cl1 O8 117.9(7) . .
O5 Cl1 O8 93.4(4) . .
O11 Cl2 O9 113.7(9) . .
O11 Cl2 O12 115.4(6) . .
O9 Cl2 O12 119.1(9) . .
O11 Cl2 O10 121.6(10) . .
O9 Cl2 O10 94.2(7) . .
O12 Cl2 O10 89.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N8 2.101(6) 1_457
Ag1 N1 2.170(5) .
Ag2 N4 2.084(6) .
Ag2 N5 2.154(6) .
O1 C6 1.251(7) .
O2 C11 1.195(8) .
O3 C22 1.246(7) .
O4 C27 1.197(8) .
N1 C1 1.271(9) .
N1 C5 1.380(8) .
N2 C6 1.306(9) .
N2 C5 1.331(9) .
N3 C11 1.403(7) .
N3 C12 1.472(8) .
N4 C12 1.303(9) .
N4 C16 1.448(11) .
N5 C17 1.291(9) .
N5 C21 1.378(8) .
N6 C22 1.296(9) .
N6 C21 1.341(9) .
N7 C27 1.397(9) .
N7 C28 1.470(8) .
N8 C28 1.289(9) .
N8 C32 1.455(11) .
N8 Ag1 2.101(6) 1_653
C1 C2 1.475(10) .
C2 C3 1.304(12) .
C3 C4 1.291(12) .
C4 C5 1.327(11) .
C6 C7 1.515(9) .
C7 C8 1.593(9) .
C8 C9 1.528(5) .
C9 C10 1.418(10) .
C10 C11 1.500(10) .
C12 C13 1.427(8) .
C13 C14 1.467(11) .
C14 C15 1.428(11) .
C15 C16 1.261(13) .
C17 C18 1.448(10) .
C18 C19 1.319(13) .
C19 C20 1.276(12) .
C20 C21 1.343(11) .
C22 C23 1.535(10) .
C23 C24 1.539(11) .
C24 C25 1.493(5) .
C25 C26 1.420(11) .
C26 C27 1.505(10) .
C28 C29 1.416(9) .
C29 C30 1.489(11) .
C30 C31 1.397(12) .
C31 C32 1.237(14) .
N9 C34 0.846(18) .
C33 C34 1.595(19) .
N10 C36 1.258(12) .
C35 C36 1.397(16) .
Cl1 O7 1.261(10) .
Cl1 O6 1.438(8) .
Cl1 O5 1.467(6) .
Cl1 O8 1.484(6) .
Cl2 O11 1.168(9) .
Cl2 O9 1.355(11) .
Cl2 O12 1.362(7) .
Cl2 O10 1.412(8) .
