#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320770.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_4320770
loop_
_publ_author_name
'Youngjin Kang'
'Shim Sung Lee'
'Ki-Min Park'
'Seung Hee Lee'
'Sang Ook Kang'
'Jaejung Ko'
_publ_section_title
;
 Self-Assembly of One-Dimensional Coordination Polymers from AgX (X =
 CF3SO3-, ClO4-, and NO3-) and 2-Aminomethylpyridinedipropionitrile
 (2-AMPDPN)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7027
_journal_page_last               7031
_journal_paper_doi               10.1021/ic0105765
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C12 H14 Ag N5 O3'
_chemical_formula_weight         384.15
_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                   8.5485(14)
_cell_length_b                   12.781(2)
_cell_length_c                   13.333(2)
_cell_measurement_reflns_used    9354
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.21
_cell_volume                     1456.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9354
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0548
_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)+(0.1129P)²+2.7246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                2985
_reflns_number_total             3504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105765_3.cif
_cod_data_source_block           test
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.53559(9) -0.01980(6) 0.62384(6) 0.0515(3) Uani 1 1 d . . .
O1 O 0.5255(17) 0.0887(11) 0.0953(17) 0.148(8) Uani 1 1 d . . .
O2 O 0.3459(13) -0.0106(8) 0.1419(7) 0.078(2) Uani 1 1 d . . .
O3 O 0.310(2) 0.1496(11) 0.1502(8) 0.104(5) Uani 1 1 d . . .
N1 N -0.5750(11) 0.1352(6) 0.5422(6) 0.0480(18) Uani 1 1 d . . .
N2 N -0.5674(7) -0.0551(6) 0.4261(5) 0.0370(14) Uani 1 1 d . . .
N3 N -0.0398(13) -0.0770(9) 0.2974(9) 0.071(3) Uani 1 1 d . . .
N4 N -0.8824(17) -0.3489(8) 0.3310(8) 0.067(3) Uani 1 1 d . . .
N5 N 0.3928(10) 0.0773(7) 0.1305(8) 0.0513(18) Uani 1 1 d . . .
C1 C -0.5403(15) 0.2285(8) 0.5843(8) 0.056(2) Uani 1 1 d . . .
H1 H -0.4973 0.2296 0.6508 0.067 Uiso 1 1 calc R . .
C2 C -0.5644(14) 0.3225(8) 0.5352(11) 0.064(3) Uani 1 1 d . . .
H2 H -0.5426 0.3878 0.5681 0.076 Uiso 1 1 calc R . .
C3 C -0.6201(16) 0.3206(9) 0.4385(11) 0.065(3) Uani 1 1 d . . .
H3 H -0.6388 0.3843 0.4023 0.078 Uiso 1 1 calc R . .
C4 C -0.6486(13) 0.2242(9) 0.3948(8) 0.054(2) Uani 1 1 d . . .
H4 H -0.6820 0.2207 0.3262 0.065 Uiso 1 1 calc R . .
C5 C -0.6298(9) 0.1349(7) 0.4478(7) 0.0397(17) Uani 1 1 d . . .
C6 C -0.6800(11) 0.0302(7) 0.4052(6) 0.0421(18) Uani 1 1 d . . .
H6A H -0.7799 0.0117 0.4330 0.051 Uiso 1 1 calc R . .
H6B H -0.6925 0.0369 0.3339 0.051 Uiso 1 1 calc R . .
C7 C -0.4263(9) -0.0410(6) 0.3660(7) 0.0410(17) Uani 1 1 d . . .
H7A H -0.3993 0.0319 0.3644 0.049 Uiso 1 1 calc R . .
H7B H -0.4464 -0.0631 0.2984 0.049 Uiso 1 1 calc R . .
C8 C -0.2887(12) -0.1038(9) 0.4088(8) 0.052(2) Uani 1 1 d . . .
H8A H -0.2670 -0.0808 0.4760 0.063 Uiso 1 1 calc R . .
H8B H -0.3160 -0.1766 0.4114 0.063 Uiso 1 1 calc R . .
C9 C -0.1500(14) -0.0903(9) 0.3471(8) 0.055(2) Uani 1 1 d . . .
C10 C -0.6351(15) -0.1580(8) 0.4218(7) 0.047(2) Uani 1 1 d . . .
H10A H -0.7247 -0.1598 0.4651 0.056 Uiso 1 1 calc R . .
H10B H -0.5603 -0.2073 0.4475 0.056 Uiso 1 1 calc R . .
C11 C -0.6873(12) -0.1949(8) 0.3132(7) 0.0440(19) Uani 1 1 d . . .
H11A H -0.7372 -0.1380 0.2787 0.053 Uiso 1 1 calc R . .
H11B H -0.5972 -0.2156 0.2751 0.053 Uiso 1 1 calc R . .
C12 C -0.7950(12) -0.2823(8) 0.3218(7) 0.046(2) 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'
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
_geom_angle_publ_flag
N4 Ag1 N1 151.0(4) 4_546 . ?
C5 N1 C1 118.0(9) . . ?
C5 N1 Ag1 119.6(6) . . ?
C1 N1 Ag1 122.4(7) . . ?
C10 N2 C7 115.1(7) . . ?
C10 N2 C6 113.9(7) . . ?
C7 N2 C6 110.0(6) . . ?
C12 N4 Ag1 169.9(10) . 4_446 ?
O3 N5 O2 119.9(12) . . ?
O3 N5 O1 122.4(13) . . ?
O2 N5 O1 117.6(12) . . ?
N1 C1 C2 122.6(11) . . ?
C3 C2 C1 118.6(10) . . ?
C2 C3 C4 118.1(10) . . ?
C5 C4 C3 120.7(10) . . ?
N1 C5 C4 121.9(9) . . ?
N1 C5 C6 117.0(8) . . ?
C4 C5 C6 121.1(9) . . ?
N2 C6 C5 113.3(7) . . ?
N2 C7 C8 111.4(7) . . ?
C9 C8 C7 110.6(8) . . ?
N3 C9 C8 178.4(13) . . ?
N2 C10 C11 114.9(7) . . ?
C12 C11 C10 109.5(8) . . ?
N4 C12 C11 177.6(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N4 2.212(11) 4_546 ?
Ag1 N1 2.285(8) . ?
O1 N5 1.236(15) . ?
O2 N5 1.203(13) . ?
O3 N5 1.193(15) . ?
N1 C5 1.343(13) . ?
N1 C1 1.350(13) . ?
N2 C10 1.438(13) . ?
N2 C7 1.459(10) . ?
N2 C6 1.481(12) . ?
N3 C9 1.164(16) . ?
N4 C12 1.139(15) . ?
N4 Ag1 2.212(11) 4_446 ?
C1 C2 1.384(18) . ?
C2 C3 1.38(2) . ?
C3 C4 1.385(18) . ?
C4 C5 1.352(14) . ?
C5 C6 1.515(13) . ?
C7 C8 1.535(13) . ?
C8 C9 1.453(15) . ?
C10 C11 1.587(13) . ?
C11 C12 1.453(13) . ?
