#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:04:14 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178932 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/61/4116184.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_4116184
loop_
_publ_author_name
'Ok-Sang Jung'
'Yun Ju Kim'
'Young-A Lee'
'Jong Ku Park'
'Hee K. Chae'
_publ_section_title
;
 Smart Molecular Helical Springs as Tunable Receptors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9921
_journal_page_last               9925
_journal_paper_doi               10.1021/ja001618b
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C10 H8 Ag N3 O4'
_chemical_formula_weight         342.06
_chemical_name_common            '[Ag(Py2O)]NO3'
_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(2)
_cell_angle_beta                 99.040(10)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0210(10)
_cell_length_b                   7.430(2)
_cell_length_c                   13.721(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1109.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_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  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0016
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1625
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.827
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_F_000             672
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0474P)²+3.0751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                1545
_reflns_number_total             1545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja001618b_1.cif
_cod_data_source_block           ag
_cod_database_code               4116184
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 0.56901(3) 0.15817(6) 0.57600(3) 0.05381(17) Uani 1 1 d .
O1 O 0.8906(3) -0.1268(5) 0.8780(2) 0.0459(8) Uani 1 1 d .
O2 O 0.6367(5) 0.2305(8) 0.4024(3) 0.0941(16) Uani 1 1 d .
O3 O 0.7578(4) 0.0985(7) 0.3226(3) 0.0727(11) Uani 1 1 d .
O4 O 0.5671(5) 0.0834(10) 0.2730(4) 0.112(2) Uani 1 1 d .
N1 N 0.7426(3) 0.0483(5) 0.6405(3) 0.0401(8) Uani 1 1 d .
N2 N 0.3951(3) 0.2831(5) 0.5284(3) 0.0391(8) Uani 1 1 d .
N3 N 0.6518(4) 0.1363(6) 0.3321(3) 0.0476(10) Uani 1 1 d .
C1 C 0.8362(4) 0.0287(7) 0.5898(3) 0.0443(11) Uani 1 1 d .
H1 H 0.8259 0.0655 0.5242 0.053 Uiso 1 1 calc R
C2 C 0.9471(4) -0.0440(7) 0.6314(3) 0.0469(11) Uani 1 1 d .
H2 H 1.0105 -0.0557 0.5944 0.056 Uiso 1 1 calc R
C3 C 0.9633(4) -0.0990(7) 0.7279(3) 0.0400(10) Uani 1 1 d .
H3 H 1.0372 -0.1500 0.7572 0.048 Uiso 1 1 calc R
C4 C 0.8674(4) -0.0767(6) 0.7806(3) 0.0335(9) Uani 1 1 d .
C5 C 0.7585(4) -0.0019(6) 0.7345(3) 0.0357(9) Uani 1 1 d .
H5 H 0.6944 0.0138 0.7705 0.043 Uiso 1 1 calc R
C6 C 0.3691(4) 0.3646(6) 0.4402(3) 0.0402(10) Uani 1 1 d .
H6 H 0.4270 0.3603 0.3976 0.048 Uiso 1 1 calc R
C7 C 0.2607(4) 0.4538(7) 0.4105(3) 0.0478(11) Uani 1 1 d .
H7 H 0.2454 0.5084 0.3488 0.057 Uiso 1 1 calc R
C8 C 0.1749(4) 0.4616(7) 0.4732(3) 0.0442(11) Uani 1 1 d .
H8 H 0.1010 0.5224 0.4552 0.053 Uiso 1 1 calc R
C9 C 0.2014(4) 0.3773(6) 0.5628(3) 0.0354(9) Uani 1 1 d .
C10 C 0.3106(4) 0.2885(6) 0.5885(3) 0.0373(9) Uani 1 1 d .
H10 H 0.3265 0.2306 0.6493 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'
O O 0.0106 0.0060 '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_3
N2 Ag1 N1 173.09(14) .
N2 Ag1 Ag1 79.43(11) 3_656
N1 Ag1 Ag1 106.21(11) 3_656
C4 O1 C9 121.3(3) 2_646
C5 N1 C1 118.6(4) .
C5 N1 Ag1 118.8(3) .
C1 N1 Ag1 122.6(3) .
C10 N2 C6 118.2(4) .
C10 N2 Ag1 120.1(3) .
C6 N2 Ag1 121.6(3) .
O4 N3 O2 122.1(5) .
O4 N3 O3 120.3(5) .
O2 N3 O3 117.6(5) .
N1 C1 C2 122.2(4) .
C3 C2 C1 119.4(4) .
C2 C3 C4 118.4(4) .
O1 C4 C3 115.9(4) .
O1 C4 C5 124.7(4) .
C3 C4 C5 119.3(4) .
N1 C5 C4 122.0(4) .
N2 C6 C7 122.5(4) .
C6 C7 C8 119.1(4) .
C9 C8 C7 118.1(4) .
C8 C9 C10 120.5(4) .
C8 C9 O1 117.4(4) 2_656
C10 C9 O1 121.9(4) 2_656
N2 C10 C9 121.6(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.138(4) .
Ag1 N1 2.139(4) .
Ag1 Ag1 3.3453(12) 3_656
O1 C4 1.372(5) .
O1 C9 1.396(5) 2_646
O2 N3 1.225(6) .
O3 N3 1.229(5) .
O4 N3 1.202(6) .
N1 C5 1.328(5) .
N1 C1 1.340(6) .
N2 C10 1.338(5) .
N2 C6 1.343(6) .
C1 C2 1.376(7) .
C2 C3 1.370(6) .
C3 C4 1.381(6) .
C4 C5 1.383(6) .
C6 C7 1.371(7) .
C7 C8 1.376(7) .
C8 C9 1.369(6) .
C9 C10 1.369(6) .
C9 O1 1.396(5) 2_656
