#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510707.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_4510707
loop_
_publ_author_name
'Wu, Jing-Yun'
'Chao, Tzu-Ching'
'Zhong, Ming-Shiou'
_publ_section_title
;
 Influence of Counteranions on the Structural Modulation of
 Silver--Di(3-pyridylmethyl)amine Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2953
_journal_paper_doi               10.1021/cg400363e
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C12 H15 Ag N4 O4'
_chemical_formula_weight         387.15
_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                 106.807(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1561(12)
_cell_length_b                   12.9047(16)
_cell_length_c                   11.6393(14)
_cell_measurement_temperature    200(2)
_cell_volume                     1460.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8710
_diffrn_reflns_theta_full        24.86
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.9332
_exptl_absorpt_correction_T_min  0.7480
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0269
_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)+(0.0145P)²+1.4530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0527
_reflns_number_gt                2086
_reflns_number_total             2409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400363e_si_002.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4510707
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 0.79262(3) 0.737317(17) 0.69559(2) 0.03184(10) Uani 1 1 d .
O1 O 1.0403(2) 0.70026(17) 0.8197(2) 0.0495(6) Uani 1 1 d .
H102 H 1.1036 0.7452 0.7938 0.059 Uiso 1 1 d R
H103 H 1.0776 0.6783 0.9045 0.059 Uiso 1 1 d R
O2 O 0.2806(2) 0.68482(18) 0.0805(2) 0.0474(6) Uani 1 1 d .
O3 O 0.0697(2) 0.6488(2) 0.0607(2) 0.0616(8) Uani 1 1 d .
O4 O 0.2133(3) 0.6602(2) 0.2375(2) 0.0625(8) Uani 1 1 d .
N1 N 0.8620(2) 0.90562(17) 0.69073(19) 0.0224(5) Uani 1 1 d .
H101 H 0.9320 0.8864 0.6585 0.027 Uiso 1 1 d R
N2 N 0.6670(2) 0.82738(19) 0.3151(2) 0.0303(6) Uani 1 1 d .
N3 N 0.7703(2) 0.88702(18) 1.0480(2) 0.0260(6) Uani 1 1 d .
N4 N 0.1888(3) 0.6648(2) 0.1266(2) 0.0352(6) Uani 1 1 d .
C1 C 0.7530(3) 0.9701(2) 0.6107(2) 0.0279(7) Uani 1 1 d .
H1A H 0.7949 1.0312 0.5837 0.033 Uiso 1 1 calc R
H1B H 0.6895 0.9950 0.6551 0.033 Uiso 1 1 calc R
C2 C 0.9320(3) 0.9597(2) 0.8051(2) 0.0259(7) Uani 1 1 d .
H2A H 0.9570 1.0307 0.7867 0.031 Uiso 1 1 calc R
H2B H 1.0182 0.9225 0.8457 0.031 Uiso 1 1 calc R
C3 C 0.7293(3) 0.8874(2) 0.4095(3) 0.0270(7) Uani 1 1 d .
H3 H 0.8155 0.9174 0.4122 0.032 Uiso 1 1 calc R
C4 C 0.6743(3) 0.9078(2) 0.5034(2) 0.0234(7) Uani 1 1 d .
C5 C 0.5464(3) 0.8659(2) 0.4964(3) 0.0288(7) Uani 1 1 d .
H5 H 0.5049 0.8784 0.5585 0.035 Uiso 1 1 calc R
C6 C 0.4796(3) 0.8059(2) 0.3985(3) 0.0324(7) Uani 1 1 d .
H6 H 0.3914 0.7775 0.3920 0.039 Uiso 1 1 calc R
C7 C 0.5430(3) 0.7878(2) 0.3107(3) 0.0315(7) Uani 1 1 d .
H7 H 0.4973 0.7457 0.2442 0.038 Uiso 1 1 calc R
C8 C 0.8429(3) 0.8859(2) 0.9686(2) 0.0229(6) Uani 1 1 d .
H8 H 0.8973 0.8265 0.9664 0.027 Uiso 1 1 calc R
C9 C 0.8438(3) 0.9662(2) 0.8893(2) 0.0225(6) Uani 1 1 d .
C10 C 0.7646(3) 1.0529(2) 0.8940(3) 0.0294(7) Uani 1 1 d .
H10 H 0.7628 1.1101 0.8421 0.035 Uiso 1 1 calc R
C11 C 0.6884(3) 1.0552(2) 0.9752(3) 0.0350(8) Uani 1 1 d .
H11 H 0.6328 1.1135 0.9793 0.042 Uiso 1 1 calc R
C12 C 0.6944(3) 0.9719(2) 1.0497(3) 0.0323(8) Uani 1 1 d .
H12 H 0.6422 0.9743 1.1055 0.039 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
N1 Ag1 N2 126.02(8) . 4_576
N1 Ag1 N3 127.18(8) . 4_575
N2 Ag1 N3 104.20(8) 4_576 4_575
N1 Ag1 O1 86.09(8) . .
N2 Ag1 O1 102.56(8) 4_576 .
N3 Ag1 O1 99.14(8) 4_575 .
Ag1 O1 H102 110.0 . .
Ag1 O1 H103 130.3 . .
H102 O1 H103 112.4 . .
C1 N1 C2 112.1(2) . .
C1 N1 Ag1 111.67(17) . .
C2 N1 Ag1 119.58(16) . .
C1 N1 H101 114.7 . .
C2 N1 H101 105.2 . .
Ag1 N1 H101 91.9 . .
C3 N2 C7 117.6(2) . .
C3 N2 Ag1 119.45(19) . 4_575
C7 N2 Ag1 121.05(19) . 4_575
C8 N3 C12 116.9(2) . .
C8 N3 Ag1 123.37(18) . 4_576
C12 N3 Ag1 119.18(18) . 4_576
O2 N4 O4 120.9(3) . .
O2 N4 O3 119.3(3) . .
O4 N4 O3 119.8(3) . .
N1 C1 C4 110.1(2) . .
N1 C1 H1A 109.6 . .
C4 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C4 C1 H1B 109.6 . .
H1A C1 H1B 108.2 . .
N1 C2 C9 112.7(2) . .
N1 C2 H2A 109.0 . .
C9 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C9 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N2 C3 C4 123.5(3) . .
N2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C5 C4 C3 117.5(3) . .
C5 C4 C1 121.4(3) . .
C3 C4 C1 121.1(3) . .
C6 C5 C4 119.7(3) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C7 C6 C5 118.9(3) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
N2 C7 C6 122.7(3) . .
N2 C7 H7 118.6 . .
C6 C7 H7 118.6 . .
N3 C8 C9 124.2(2) . .
N3 C8 H8 117.9 . .
C9 C8 H8 117.9 . .
C10 C9 C8 117.4(2) . .
C10 C9 C2 122.0(3) . .
C8 C9 C2 120.6(2) . .
C11 C10 C9 119.3(3) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C12 C11 C10 118.9(3) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
N3 C12 C11 123.4(3) . .
N3 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.289(2) .
Ag1 N2 2.299(2) 4_576
Ag1 N3 2.314(2) 4_575
Ag1 O1 2.558(2) .
O1 H102 0.9760 .
O1 H103 0.9909 .
O2 N4 1.229(3) .
O3 N4 1.248(3) .
O4 N4 1.244(3) .
N1 C1 1.479(4) .
N1 C2 1.490(3) .
N1 H101 0.9285 .
N2 C3 1.343(4) .
N2 C7 1.346(4) .
N2 Ag1 2.299(2) 4_575
N3 C8 1.338(3) .
N3 C12 1.343(4) .
N3 Ag1 2.314(2) 4_576
C1 C4 1.505(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C9 1.509(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.389(4) .
C3 H3 0.9500 .
C4 C5 1.388(4) .
C5 C6 1.382(4) .
C5 H5 0.9500 .
C6 C7 1.376(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.390(4) .
C8 H8 0.9500 .
C9 C10 1.388(4) .
C10 C11 1.385(4) .
C10 H10 0.9500 .
C11 C12 1.372(4) .
C11 H11 0.9500 .
C12 H12 0.9500 .
