#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:31:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179451 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/48/4334863.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_4334863
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 N3, N O3'
_chemical_formula_sum            'C11 H11 Ag N4 O3'
_chemical_formula_weight         355.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 100.486(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3872(4)
_cell_length_b                   5.6936(3)
_cell_length_c                   25.8904(12)
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.67
_cell_volume                     1215.71(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5406
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.7762
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0262
_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)+(0.0361P)²+0.9741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                2253
_reflns_number_total             2793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400055t_si_002_1.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4334863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 0.70081(3) -0.05755(6) 0.364797(9) 0.04246(17) Uani 1 1 d .
O1 O 0.9790(3) 0.1036(5) 0.42497(10) 0.0518(8) Uani 1 1 d .
O2 O 1.0290(3) -0.1888(7) 0.37805(12) 0.0650(10) Uani 1 1 d .
O3 O 1.2168(3) 0.0560(6) 0.40654(11) 0.0610(10) Uani 1 1 d .
N1 N 0.7354(3) 0.1825(6) 0.30256(9) 0.0359(8) Uani 1 1 d .
N2 N 0.6148(3) 0.2393(6) 0.15902(9) 0.0336(9) Uani 1 1 d .
H2N H 0.6014 0.3529 0.1368 0.040 Uiso 1 1 calc R
N3 N 0.3356(3) 0.1735(6) 0.07857(9) 0.0325(8) Uani 1 1 d .
N4 N 1.0741(3) -0.0113(7) 0.40335(10) 0.0376(9) Uani 1 1 d .
C1 C 0.6678(4) 0.1381(7) 0.25222(11) 0.0346(10) Uani 1 1 d .
H1 H 0.6035 0.0049 0.2450 0.041 Uiso 1 1 calc R
C2 C 0.6891(3) 0.2811(7) 0.21055(10) 0.0279(10) Uani 1 1 d .
C3 C 0.7874(4) 0.4781(7) 0.22284(12) 0.0355(10) Uani 1 1 d .
H3 H 0.8062 0.5792 0.1964 0.043 Uiso 1 1 calc R
C4 C 0.8567(4) 0.5224(8) 0.27436(13) 0.0390(10) Uani 1 1 d .
H4 H 0.9220 0.6539 0.2828 0.047 Uiso 1 1 calc R
C5 C 0.8287(4) 0.3713(8) 0.31323(12) 0.0399(11) Uani 1 1 d .
H5 H 0.8765 0.4021 0.3479 0.048 Uiso 1 1 calc R
C6 C 0.5599(5) 0.0071(8) 0.14253(14) 0.0466(12) Uani 1 1 d .
H6A H 0.5066 -0.0612 0.1692 0.056 Uiso 1 1 calc R
H6B H 0.6535 -0.0894 0.1400 0.056 Uiso 1 1 calc R
C7 C 0.4438(3) 0.0001(7) 0.09022(11) 0.0288(9) Uani 1 1 d .
C8 C 0.4456(4) -0.1883(8) 0.05739(12) 0.0385(10) Uani 1 1 d .
H8 H 0.5216 -0.3073 0.0663 0.046 Uiso 1 1 calc R
C9 C 0.3351(4) -0.2011(8) 0.01122(12) 0.0424(11) Uani 1 1 d .
H9 H 0.3345 -0.3293 -0.0111 0.051 Uiso 1 1 calc R
C10 C 0.2258(4) -0.0218(8) -0.00139(12) 0.0395(11) Uani 1 1 d .
H10 H 0.1507 -0.0248 -0.0326 0.047 Uiso 1 1 calc R
C11 C 0.2296(4) 0.1609(8) 0.03285(11) 0.0373(10) Uani 1 1 d .
H11 H 0.1555 0.2825 0.0242 0.045 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_3
N1 Ag1 N3 174.27(11) 2_645
C5 N1 C1 118.8(3) .
C5 N1 Ag1 120.5(2) .
C1 N1 Ag1 120.7(3) .
C2 N2 C6 120.5(3) .
C2 N2 H2N 119.8 .
C6 N2 H2N 119.8 .
C7 N3 C11 118.1(3) .
C7 N3 Ag1 122.62(19) 2_655
C11 N3 Ag1 118.5(2) 2_655
O2 N4 O1 120.9(3) .
O2 N4 O3 119.3(3) .
O1 N4 O3 119.8(3) .
N1 C1 C2 123.4(3) .
N1 C1 H1 118.3 .
C2 C1 H1 118.3 .
N2 C2 C1 123.2(3) .
N2 C2 C3 120.1(3) .
C1 C2 C3 116.7(3) .
C4 C3 C2 119.7(3) .
C4 C3 H3 120.1 .
C2 C3 H3 120.1 .
C5 C4 C3 119.7(4) .
C5 C4 H4 120.1 .
C3 C4 H4 120.1 .
N1 C5 C4 121.7(3) .
N1 C5 H5 119.1 .
C4 C5 H5 119.1 .
N2 C6 C7 114.1(3) .
N2 C6 H6A 108.7 .
C7 C6 H6A 108.7 .
N2 C6 H6B 108.7 .
C7 C6 H6B 108.7 .
H6A C6 H6B 107.6 .
N3 C7 C8 121.4(3) .
N3 C7 C6 118.7(3) .
C8 C7 C6 119.8(3) .
C7 C8 C9 119.9(4) .
C7 C8 H8 120.0 .
C9 C8 H8 120.0 .
C10 C9 C8 118.9(4) .
C10 C9 H9 120.6 .
C8 C9 H9 120.6 .
C11 C10 C9 118.5(3) .
C11 C10 H10 120.7 .
C9 C10 H10 120.7 .
N3 C11 C10 123.1(3) .
N3 C11 H11 118.5 .
C10 C11 H11 118.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.172(3) .
Ag1 N3 2.180(3) 2_645
O1 N4 1.241(4) .
O2 N4 1.226(4) .
O3 N4 1.245(3) .
N1 C5 1.329(5) .
N1 C1 1.347(4) .
N2 C2 1.386(3) .
N2 C6 1.439(5) .
N2 H2N 0.8600 .
N3 C7 1.338(4) .
N3 C11 1.347(3) .
N3 Ag1 2.180(3) 2_655
C1 C2 1.389(4) .
C1 H1 0.9300 .
C2 C3 1.394(5) .
C3 C4 1.378(4) .
C3 H3 0.9300 .
C4 C5 1.376(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.518(4) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.370(5) .
C8 C9 1.375(4) .
C8 H8 0.9300 .
C9 C10 1.371(5) .
C9 H9 0.9300 .
C10 C11 1.363(5) .
C10 H10 0.9300 .
C11 H11 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 2.35 3.000(4) 132.2 2_755
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
C5 N1 C1 C2 -0.6(5) .
Ag1 N1 C1 C2 -178.1(2) .
C6 N2 C2 C1 -22.7(5) .
C6 N2 C2 C3 159.1(3) .
N1 C1 C2 N2 -177.7(3) .
N1 C1 C2 C3 0.5(5) .
N2 C2 C3 C4 177.9(3) .
C1 C2 C3 C4 -0.3(5) .
C2 C3 C4 C5 0.3(6) .
C1 N1 C5 C4 0.5(6) .
Ag1 N1 C5 C4 178.0(3) .
C3 C4 C5 N1 -0.4(6) .
C2 N2 C6 C7 164.8(3) .
C11 N3 C7 C8 -1.3(5) .
Ag1 N3 C7 C8 168.7(3) 2_655
C11 N3 C7 C6 -177.7(3) .
Ag1 N3 C7 C6 -7.7(4) 2_655
N2 C6 C7 N3 -37.0(5) .
N2 C6 C7 C8 146.6(3) .
N3 C7 C8 C9 0.3(5) .
C6 C7 C8 C9 176.6(3) .
C7 C8 C9 C10 0.9(6) .
C8 C9 C10 C11 -0.9(6) .
C7 N3 C11 C10 1.2(5) .
Ag1 N3 C11 C10 -169.2(3) 2_655
C9 C10 C11 N3 -0.1(6) .
