#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:21:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179574 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/39/4503976.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_4503976
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            'C16 H18 Ag N5 O5'
_chemical_formula_weight         468.22
_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                99.612(7)
_cell_angle_beta                 104.505(9)
_cell_angle_gamma                103.956(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3486(12)
_cell_length_b                   9.9271(10)
_cell_length_c                   11.5278(11)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      4.67
_cell_volume                     870.95(19)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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  'Bruker P4'
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3736
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.7683
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0288
_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)+(0.0000P)²+1.4389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                2852
_reflns_number_total             3045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060619ysi20061229_020634.cif
_cod_data_source_block           3
_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_cell_volume        870.95(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503976
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
Ag1 Ag 0.33843(3) 0.49950(3) 0.09292(2) 0.05276(9) Uani 1 1 d
O1 O -0.2385(3) 0.3673(2) -0.3011(2) 0.0548(6) Uani 1 1 d
O2 O -0.1512(4) -0.3360(3) -0.4767(3) 0.0778(8) Uani 1 1 d
O3 O 0.6533(3) 0.6722(3) 0.1231(2) 0.0635(7) Uani 1 1 d
O4 O 0.6011(5) 0.8368(4) 0.2373(3) 0.1128(13) Uani 1 1 d
O5 O 0.7749(5) 0.8936(4) 0.1372(4) 0.1192(15) Uani 1 1 d
N1 N 0.1912(3) 0.6196(3) -0.0157(2) 0.0407(5) Uani 1 1 d
N2 N 0.0449(3) 0.4300(3) -0.1857(2) 0.0419(6) Uani 1 1 d
H2N H 0.132(5) 0.398(4) -0.165(3) 0.056(10) Uiso 1 1 d
N3 N -0.4152(4) -0.4247(3) -0.6197(2) 0.0472(6) Uani 1 1 d
H3N H -0.503(5) -0.404(4) -0.647(3) 0.063(12) Uiso 1 1 d
N4 N -0.5249(3) -0.6185(3) -0.7873(2) 0.0438(6) Uani 1 1 d
N5 N 0.6787(4) 0.8027(3) 0.1642(3) 0.0594(8) Uani 1 1 d
C1 C 0.2241(5) 0.7578(3) 0.0429(3) 0.0516(8) Uani 1 1 d
H1 H 0.313(4) 0.793(4) 0.121(3) 0.054(10) Uiso 1 1 d
C2 C 0.1385(5) 0.8465(4) -0.0022(4) 0.0604(9) Uani 1 1 d
H2 H 0.164(5) 0.938(4) 0.044(4) 0.074(12) Uiso 1 1 d
C3 C 0.0123(5) 0.7953(4) -0.1152(4) 0.0600(9) Uani 1 1 d
H3 H -0.051(5) 0.856(4) -0.149(3) 0.072(12) Uiso 1 1 d
C4 C -0.0238(4) 0.6561(3) -0.1785(3) 0.0482(7) Uani 1 1 d
H4 H -0.101(4) 0.623(3) -0.254(3) 0.042(9) Uiso 1 1 d
C5 C 0.0683(4) 0.5710(3) -0.1255(3) 0.0381(6) Uani 1 1 d
C6 C -0.1024(4) 0.3386(3) -0.2726(3) 0.0436(7) Uani 1 1 d
C7 C -0.0791(5) 0.2001(4) -0.3298(5) 0.0659(11) Uani 1 1 d
H7B H -0.020(7) 0.216(5) -0.392(5) 0.116(19) Uiso 1 1 d
H7A H 0.000(7) 0.165(5) -0.268(5) 0.120(19) Uiso 1 1 d
C8 C -0.2373(5) 0.0738(4) -0.3818(4) 0.0557(9) Uani 1 1 d
H8B H -0.295(5) 0.055(4) -0.326(4) 0.071(12) Uiso 1 1 d
H8A H -0.324(6) 0.098(4) -0.449(4) 0.088(14) Uiso 1 1 d
C9 C -0.1954(5) -0.0592(4) -0.4339(4) 0.0605(10) Uani 1 1 d
H9A H -0.096(6) -0.073(5) -0.375(4) 0.096(15) Uiso 1 1 d
H9B H -0.164(7) -0.041(6) -0.516(5) 0.15(2) Uiso 1 1 d
C10 C -0.3437(5) -0.1929(4) -0.4806(4) 0.0582(9) Uani 1 1 d
H10A H -0.441(6) -0.181(4) -0.538(4) 0.085(14) Uiso 1 1 d
H10B H -0.395(6) -0.208(5) -0.412(5) 0.116(18) Uiso 1 1 d
C11 C -0.2927(4) -0.3227(3) -0.5240(3) 0.0471(7) Uani 1 1 d
C12 C -0.4057(4) -0.5567(3) -0.6768(3) 0.0411(7) Uani 1 1 d
C13 C -0.2857(5) -0.6222(4) -0.6231(3) 0.0527(8) Uani 1 1 d
H13 H -0.199(5) -0.576(4) -0.550(3) 0.069(12) Uiso 1 1 d
C14 C -0.2938(5) -0.7559(4) -0.6848(4) 0.0595(9) Uani 1 1 d
H14 H -0.217(5) -0.805(4) -0.655(3) 0.069(11) Uiso 1 1 d
C15 C -0.4207(5) -0.8227(4) -0.7955(4) 0.0582(9) Uani 1 1 d
H15 H -0.427(5) -0.911(4) -0.844(4) 0.076(12) Uiso 1 1 d
C16 C -0.5311(5) -0.7513(3) -0.8437(3) 0.0530(8) Uani 1 1 d
H16 H -0.616(5) -0.792(4) -0.920(3) 0.057(10) 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'
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_3
N1 Ag1 N4 175.52(9) 1_666
C5 N1 C1 117.0(3) .
C5 N1 Ag1 128.74(19) .
C1 N1 Ag1 114.1(2) .
C6 N2 C5 126.6(3) .
C6 N2 H2N 117(2) .
C5 N2 H2N 116(2) .
C11 N3 C12 128.0(3) .
C11 N3 H3N 115(3) .
C12 N3 H3N 117(3) .
C12 N4 C16 117.5(3) .
C12 N4 Ag1 124.34(19) 1_444
C16 N4 Ag1 115.9(2) 1_444
O5 N5 O4 119.7(4) .
O5 N5 O3 123.0(4) .
O4 N5 O3 117.3(4) .
C2 C1 N1 123.7(3) .
C2 C1 H1 119(2) .
N1 C1 H1 117(2) .
C1 C2 C3 118.7(3) .
C1 C2 H2 119(2) .
C3 C2 H2 122(2) .
C4 C3 C2 119.5(3) .
C4 C3 H3 120(2) .
C2 C3 H3 120(2) .
C3 C4 C5 118.4(3) .
C3 C4 H4 120(2) .
C5 C4 H4 121(2) .
N1 C5 C4 122.6(3) .
N1 C5 N2 115.1(3) .
C4 C5 N2 122.2(3) .
O1 C6 N2 123.3(3) .
O1 C6 C7 123.3(3) .
N2 C6 C7 113.4(3) .
C8 C7 C6 117.0(3) .
C8 C7 H7B 111(3) .
C6 C7 H7B 109(3) .
C8 C7 H7A 103(3) .
C6 C7 H7A 112(3) .
H7B C7 H7A 105(4) .
C7 C8 C9 111.7(3) .
C7 C8 H8B 113(2) .
C9 C8 H8B 109(3) .
C7 C8 H8A 108(2) .
C9 C8 H8A 111(2) .
H8B C8 H8A 104(3) .
C10 C9 C8 115.4(3) .
C10 C9 H9A 111(3) .
C8 C9 H9A 111(3) .
C10 C9 H9B 103(3) .
C8 C9 H9B 105(3) .
H9A C9 H9B 110(4) .
C9 C10 C11 113.2(3) .
C9 C10 H10A 112(3) .
C11 C10 H10A 114(3) .
C9 C10 H10B 108(3) .
C11 C10 H10B 109(3) .
H10A C10 H10B 99(4) .
O2 C11 N3 122.3(3) .
O2 C11 C10 122.3(3) .
N3 C11 C10 115.4(3) .
N4 C12 N3 114.5(3) .
N4 C12 C13 122.1(3) .
N3 C12 C13 123.4(3) .
C14 C13 C12 118.5(3) .
C14 C13 H13 120(2) .
C12 C13 H13 122(2) .
C13 C14 C15 119.8(3) .
C13 C14 H14 123(2) .
C15 C14 H14 117(2) .
C16 C15 C14 118.6(3) .
C16 C15 H15 118(2) .
C14 C15 H15 123(2) .
N4 C16 C15 123.4(3) .
N4 C16 H16 115(2) .
C15 C16 H16 121(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.222(2) .
Ag1 N4 2.230(2) 1_666
O1 C6 1.217(4) .
O2 C11 1.219(4) .
O3 N5 1.249(4) .
O4 N5 1.236(4) .
O5 N5 1.194(4) .
N1 C5 1.339(4) .
N1 C1 1.352(4) .
N2 C6 1.371(4) .
N2 C5 1.399(4) .
N2 H2N 0.86(4) .
N3 C11 1.361(4) .
N3 C12 1.394(4) .
N3 H3N 0.81(4) .
N4 C12 1.342(4) .
N4 C16 1.352(4) .
N4 Ag1 2.230(2) 1_444
C1 C2 1.352(5) .
C1 H1 0.96(3) .
C2 C3 1.377(5) .
C2 H2 0.92(4) .
C3 C4 1.373(5) .
C3 H3 0.96(4) .
C4 C5 1.389(4) .
C4 H4 0.90(3) .
C6 C7 1.502(5) .
C7 C8 1.493(5) .
C7 H7B 0.98(5) .
C7 H7A 1.01(5) .
C8 C9 1.513(5) .
C8 H8B 0.92(4) .
C8 H8A 1.03(4) .
C9 C10 1.490(5) .
C9 H9A 0.98(5) .
C9 H9B 1.07(6) .
C10 C11 1.500(5) .
C10 H10A 0.96(4) .
C10 H10B 1.00(5) .
C12 C13 1.396(4) .
C13 C14 1.374(5) .
C13 H13 0.92(4) .
C14 C15 1.376(5) .
C14 H14 0.94(4) .
C15 C16 1.360(5) .
C15 H15 0.94(4) .
C16 H16 0.93(3) .
