#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/72/2227287.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_2227287
loop_
_publ_author_name
'Golder, Ryan K.'
'Fitchett, Christopher M.'
'Wikaira, Jan L.'
'Steel, Peter J.'
_publ_section_title
;
 catena-Poly[[silver(I)-μ-4-aminopyridine] perchlorate]: a 1-D
 staircase coordination polymer
;
_journal_coeditor_code           BV2161
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1324
_journal_paper_doi               10.1107/S1600536810037682
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ag (C5 H6 N2)] Cl O4'
_chemical_formula_moiety         'C5 H6 Ag N2 +, Cl O4 -'
_chemical_formula_sum            'C5 H6 Ag Cl N2 O4'
_chemical_formula_weight         301.44
_chemical_name_common            2
_chemical_name_systematic
'catena-Poly[[silver(I)-μ-4-aminopyridine] perchlorate]'
_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                93.198(2)
_cell_angle_beta                 96.992(2)
_cell_angle_gamma                100.452(2)
_cell_formula_units_Z            2
_cell_length_a                   5.0720(2)
_cell_length_b                   9.0025(3)
_cell_length_c                   9.5520(3)
_cell_measurement_reflns_used    6232
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      3.03
_cell_volume                     424.37(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9107
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  0.8780
_exptl_absorpt_correction_T_min  0.4549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0333P)²+0.1489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                1591
_reflns_number_total             1740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bv2161.cif
_cod_data_source_block           I
_cod_database_code               2227287
_cod_database_fobs_code          2227287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.0000 0.0000 0.5000 0.02748(9) Uani d S 1 . .
Ag Ag2 0.5000 -0.5000 0.0000 0.02716(9) Uani d S 1 . .
Cl Cl1 -0.04375(9) -0.70217(6) 0.19452(5) 0.02471(12) Uani d . 1 . .
O O1 -0.0156(4) -0.81713(18) 0.08849(17) 0.0372(4) Uani d . 1 . .
O O2 0.0718(4) -0.7384(2) 0.32954(17) 0.0405(4) Uani d . 1 . .
O O3 0.0969(3) -0.55690(18) 0.16137(19) 0.0338(4) Uani d . 1 . .
O O4 -0.3233(3) -0.6953(2) 0.1977(2) 0.0530(6) Uani d . 1 . .
N N1 0.2684(3) -0.10407(19) 0.38878(18) 0.0212(3) Uani d . 1 . .
C C2 0.3565(4) -0.2298(2) 0.4306(2) 0.0253(4) Uani d . 1 . .
H H2A 0.3003 -0.2710 0.5139 0.030 Uiso calc R 1 . .
C C3 0.5233(4) -0.3006(2) 0.3584(2) 0.0245(4) Uani d . 1 . .
H H3A 0.5804 -0.3886 0.3917 0.029 Uiso calc R 1 . .
C C4 0.6080(4) -0.2422(2) 0.2358(2) 0.0187(4) Uani d . 1 . .
C C5 0.5244(4) -0.1101(2) 0.1946(2) 0.0224(4) Uani d . 1 . .
H H5A 0.5824 -0.0647 0.1134 0.027 Uiso calc R 1 . .
C C6 0.3576(4) -0.0467(2) 0.2725(2) 0.0246(4) Uani d . 1 . .
H H6A 0.3017 0.0430 0.2427 0.030 Uiso calc R 1 . .
N N2 0.7619(3) -0.3164(2) 0.15325(19) 0.0218(3) Uani d . 1 . .
H H2B 0.874(5) -0.362(3) 0.199(3) 0.026 Uiso d . 1 . .
H H2C 0.845(5) -0.259(3) 0.097(3) 0.026 Uiso d . 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ag1 0.01995(12) 0.03359(15) 0.02912(14) 0.00871(9) 0.00516(9) -0.01157(10)
Ag2 0.02874(13) 0.02542(14) 0.02684(14) 0.00551(9) 0.00580(9) -0.00782(9)
Cl1 0.0227(2) 0.0299(3) 0.0266(3) 0.01105(19) 0.00968(18) 0.0130(2)
O1 0.0491(10) 0.0312(9) 0.0296(9) 0.0013(7) 0.0083(7) 0.0022(7)
O2 0.0520(10) 0.0550(11) 0.0238(8) 0.0281(9) 0.0100(7) 0.0138(8)
O3 0.0347(8) 0.0259(8) 0.0473(10) 0.0105(6) 0.0211(7) 0.0102(7)
O4 0.0238(9) 0.0665(13) 0.0815(15) 0.0196(8) 0.0229(9) 0.0445(12)
N1 0.0193(8) 0.0232(8) 0.0211(8) 0.0061(6) 0.0032(6) -0.0055(7)
C2 0.0309(11) 0.0270(11) 0.0197(10) 0.0059(8) 0.0089(8) 0.0023(8)
C3 0.0322(11) 0.0224(10) 0.0225(10) 0.0112(8) 0.0075(8) 0.0045(8)
C4 0.0167(9) 0.0202(9) 0.0183(9) 0.0031(7) 0.0015(7) -0.0025(7)
C5 0.0276(10) 0.0207(10) 0.0204(10) 0.0058(8) 0.0063(8) 0.0037(8)
C6 0.0270(10) 0.0209(10) 0.0269(11) 0.0088(8) 0.0020(8) 0.0000(8)
N2 0.0212(8) 0.0233(9) 0.0227(9) 0.0069(7) 0.0072(7) 0.0004(7)
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 N1 . 2_556 180.00(5) ?
N2 Ag2 N2 2_645 . 180.0 ?
O2 Cl1 O4 . . 109.54(11) ?
O2 Cl1 O3 . . 109.91(12) ?
O4 Cl1 O3 . . 108.88(10) ?
O2 Cl1 O1 . . 108.65(11) ?
O4 Cl1 O1 . . 110.77(13) ?
O3 Cl1 O1 . . 109.08(10) ?
C6 N1 C2 . . 116.76(17) y
C6 N1 Ag1 . . 120.93(13) y
C2 N1 Ag1 . . 122.31(13) y
N1 C2 C3 . . 123.15(19) ?
N1 C2 H2A . . 118.4 ?
C3 C2 H2A . . 118.4 ?
C2 C3 C4 . . 119.45(19) ?
C2 C3 H3A . . 120.3 ?
C4 C3 H3A . . 120.3 ?
C5 C4 C3 . . 117.63(18) ?
C5 C4 N2 . . 120.84(18) ?
C3 C4 N2 . . 121.47(18) ?
C6 C5 C4 . . 119.20(19) ?
C6 C5 H5A . . 120.4 ?
C4 C5 H5A . . 120.4 ?
N1 C6 C5 . . 123.77(19) ?
N1 C6 H6A . . 118.1 ?
C5 C6 H6A . . 118.1 ?
C4 N2 Ag2 . . 111.91(12) y
C4 N2 H2B . . 115.5(17) ?
Ag2 N2 H2B . . 104.1(17) ?
C4 N2 H2C . . 113.7(17) ?
Ag2 N2 H2C . . 101.4(17) ?
H2B N2 H2C . . 109(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.1363(16) y
Ag1 N1 2_556 2.1363(16) ?
Ag2 N2 2_645 2.2582(18) ?
Ag2 N2 . 2.2583(18) y
Cl1 O2 . 1.4301(16) ?
Cl1 O4 . 1.4344(16) ?
Cl1 O3 . 1.4430(16) ?
Cl1 O1 . 1.4454(17) ?
N1 C6 . 1.344(3) ?
N1 C2 . 1.353(3) ?
C2 C3 . 1.373(3) ?
C2 H2A . 0.9500 ?
C3 C4 . 1.393(3) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.394(3) ?
C4 N2 . 1.399(3) y
C5 C6 . 1.371(3) ?
C5 H5A . 0.9500 ?
C6 H6A . 0.9500 ?
N2 H2B . 0.85(3) ?
N2 H2C . 0.86(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2C O1 2_645 0.86(3) 2.16(3) 2.984(3) 161(2)
N2 H2B O3 1_655 0.85(3) 2.29(3) 2.984(3) 139(2)
