#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334866.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_4334866
loop_
_publ_author_name
'Zhu-Yan Zhang'
'Zhao-Peng Deng'
'Li-Hua Huo'
'Hui Zhao'
'Shan Gao'
_publ_section_title
;
 Well-Designed Strategy To Construct Helical Silver(I) Coordination
 Polymers from Flexible Unsymmetrical Bis(pyridyl) Ligands: Syntheses,
 Structures, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5914
_journal_page_last               5923
_journal_paper_doi               10.1021/ic400055t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C11 H11 Ag N4 O3'
_chemical_formula_sum            'C11 H11 Ag N4 O3'
_chemical_formula_weight         355.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1294(3)
_cell_length_b                   11.9506(4)
_cell_length_c                   15.2184(5)
_cell_measurement_reflns_used    1112
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.19
_cell_volume                     1296.62(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_structure_refinement  'ORTEP-II (Johnson, 1976)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3201
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.7993
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0449
_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)+(0.0239P)²+0.4604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2019
_reflns_number_total             2965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400055t_si_002_4.cif
_cod_data_source_block           complex4
_cod_database_code               4334866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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 0.48124(7) 0.65201(4) 0.05286(3) 0.05228(16) Uani 1 1 d .
O1 O 0.5790(9) 0.7785(4) -0.0698(4) 0.0553(12) Uani 1 1 d .
O2 O 0.6067(9) 0.9301(4) -0.1371(4) 0.090(2) Uani 1 1 d .
O3 O 0.3665(8) 0.9009(6) -0.0630(6) 0.134(3) Uani 1 1 d .
N1 N 0.4999(9) 0.7721(4) 0.1620(3) 0.0500(12) Uani 1 1 d .
N2 N 0.1893(9) 0.8768(4) 0.3319(4) 0.0636(16) Uani 1 1 d .
H2N H 0.1932 0.9248 0.3740 0.076 Uiso 1 1 calc R
N3 N 0.0255(8) 0.5023(4) 0.4746(3) 0.0486(12) Uani 1 1 d .
N4 N 0.5116(9) 0.8690(4) -0.0906(3) 0.0526(12) Uani 1 1 d .
C1 C 0.3638(9) 0.7787(5) 0.2194(4) 0.0454(15) Uani 1 1 d .
H1A H 0.2791 0.7197 0.2230 0.055 Uiso 1 1 calc R
C2 C 0.3393(10) 0.8704(5) 0.2758(4) 0.0460(16) Uani 1 1 d .
C3 C 0.4723(11) 0.9532(5) 0.2723(4) 0.0570(18) Uani 1 1 d .
H3A H 0.4636 1.0146 0.3096 0.068 Uiso 1 1 calc R
C4 C 0.6174(11) 0.9456(6) 0.2141(5) 0.066(2) Uani 1 1 d .
H4A H 0.7080 1.0015 0.2114 0.079 Uiso 1 1 calc R
C5 C 0.6280(9) 0.8528(6) 0.1585(5) 0.0631(18) Uani 1 1 d .
H5A H 0.7262 0.8474 0.1185 0.076 Uiso 1 1 calc R
C6 C 0.0273(10) 0.8078(5) 0.3237(4) 0.0597(17) Uani 1 1 d .
H6A H 0.0109 0.7895 0.2621 0.072 Uiso 1 1 calc R
H6B H -0.0812 0.8510 0.3419 0.072 Uiso 1 1 calc R
C7 C 0.1540(11) 0.5809(6) 0.4851(5) 0.067(2) Uani 1 1 d .
H7A H 0.2469 0.5688 0.5270 0.081 Uiso 1 1 calc R
C8 C 0.1594(10) 0.6801(5) 0.4380(5) 0.0637(19) Uani 1 1 d .
H8A H 0.2522 0.7328 0.4494 0.076 Uiso 1 1 calc R
C9 C 0.0294(9) 0.6997(5) 0.3757(4) 0.0506(12) Uani 1 1 d .
C10 C -0.1025(10) 0.6200(6) 0.3625(5) 0.064(2) Uani 1 1 d .
H10A H -0.1937 0.6306 0.3196 0.077 Uiso 1 1 calc R
C11 C -0.1033(10) 0.5216(6) 0.4129(5) 0.064(2) Uani 1 1 d .
H11A H -0.1962 0.4684 0.4030 0.076 Uiso 1 1 calc R
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 N1 163.56(17) 2_564 .
N3 Ag1 O1 96.24(18) 2_564 .
N1 Ag1 O1 98.77(19) . .
N4 O1 Ag1 128.1(5) . .
C1 N1 C5 119.5(5) . .
C1 N1 Ag1 119.9(4) . .
C5 N1 Ag1 119.0(4) . .
C2 N2 C6 123.0(5) . .
C2 N2 H2N 118.5 . .
C6 N2 H2N 118.5 . .
C7 N3 C11 116.1(6) . .
C7 N3 Ag1 123.1(5) . 2_565
C11 N3 Ag1 120.8(4) . 2_565
O3 N4 O2 119.9(6) . .
O3 N4 O1 122.5(7) . .
O2 N4 O1 117.4(7) . .
N1 C1 C2 123.2(6) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
N2 C2 C3 121.5(6) . .
N2 C2 C1 121.5(6) . .
C3 C2 C1 117.0(6) . .
C4 C3 C2 120.1(6) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 119.1(7) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
N1 C5 C4 121.0(6) . .
N1 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
N2 C6 C9 116.1(6) . .
N2 C6 H6A 108.3 . .
C9 C6 H6A 108.3 . .
N2 C6 H6B 108.3 . .
C9 C6 H6B 108.3 . .
H6A C6 H6B 107.4 . .
N3 C7 C8 124.3(7) . .
N3 C7 H7A 117.8 . .
C8 C7 H7A 117.8 . .
C9 C8 C7 119.6(6) . .
C9 C8 H8A 120.2 . .
C7 C8 H8A 120.2 . .
C8 C9 C10 117.4(6) . .
C8 C9 C6 121.5(6) . .
C10 C9 C6 121.1(6) . .
C9 C10 C11 120.8(7) . .
C9 C10 H10A 119.6 . .
C11 C10 H10A 119.6 . .
N3 C11 C10 121.8(7) . .
N3 C11 H11A 119.1 . .
C10 C11 H11A 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.196(4) 2_564
Ag1 N1 2.199(4) .
Ag1 O1 2.501(5) .
O1 N4 1.224(6) .
O2 N4 1.222(7) .
O3 N4 1.180(8) .
N1 C1 1.308(8) .
N1 C5 1.329(8) .
N2 C2 1.371(8) .
N2 C6 1.425(8) .
N2 H2N 0.8600 .
N3 C7 1.322(8) .
N3 C11 1.333(8) .
N3 Ag1 2.196(4) 2_565
C1 C2 1.403(8) .
C1 H1A 0.9300 .
C2 C3 1.371(9) .
C3 C4 1.365(10) .
C3 H3A 0.9300 .
C4 C5 1.396(9) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C9 1.514(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.386(8) .
C7 H7A 0.9300 .
C8 C9 1.347(9) .
C8 H8A 0.9300 .
C9 C10 1.353(9) .
C10 C11 1.404(9) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
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
N2 H2N O3 0.86 2.33 3.126(9) 153.6 2_575
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
N3 Ag1 O1 N4 132.2(6) 2_564
N1 Ag1 O1 N4 -54.5(7) .
N3 Ag1 N1 C1 -70.6(10) 2_564
O1 Ag1 N1 C1 133.8(5) .
N3 Ag1 N1 C5 123.7(8) 2_564
O1 Ag1 N1 C5 -31.9(5) .
Ag1 O1 N4 O3 -13.1(10) .
Ag1 O1 N4 O2 161.9(5) .
C5 N1 C1 C2 3.2(10) .
Ag1 N1 C1 C2 -162.4(5) .
C6 N2 C2 C3 164.9(6) .
C6 N2 C2 C1 -15.2(9) .
N1 C1 C2 N2 176.6(6) .
N1 C1 C2 C3 -3.5(9) .
N2 C2 C3 C4 -178.3(6) .
C1 C2 C3 C4 1.8(10) .
C2 C3 C4 C5 0.0(11) .
C1 N1 C5 C4 -1.2(10) .
Ag1 N1 C5 C4 164.5(6) .
C3 C4 C5 N1 -0.4(11) .
C2 N2 C6 C9 92.2(7) .
C11 N3 C7 C8 1.2(11) .
Ag1 N3 C7 C8 -178.6(6) 2_565
N3 C7 C8 C9 -1.3(12) .
C7 C8 C9 C10 0.3(10) .
C7 C8 C9 C6 178.8(6) .
N2 C6 C9 C8 12.0(9) .
N2 C6 C9 C10 -169.7(6) .
C8 C9 C10 C11 0.5(10) .
C6 C9 C10 C11 -177.9(6) .
C7 N3 C11 C10 -0.3(10) .
Ag1 N3 C11 C10 179.5(5) 2_565
C9 C10 C11 N3 -0.6(11) .
