#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/57/2015754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015754
loop_
_publ_author_name
'Odoko, Mamiko'
'Ise, Tomoyasu'
'Okabe, Nobuo'
_publ_section_title
;catena-Poly[[bis(μ₂-4-methylbenzoato-κ²O:O')disilver(I)(Ag{---Ag})]-μ₂-di-2-pyridylamine-κ²N²:N^2'^]
 and
 catena-poly[[(di-2-pyridylamine-κN²)(μ₂-4-nitrobenzoato-κ²O:O')disilver(I)(Ag{---Ag})]-μ₃-4-nitrobenzoato-κ³O:O':O']
;
_journal_coeditor_code           RB3021
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m22
_journal_page_last               m26
_journal_paper_doi               10.1107/S010827010605102X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 (C8 H7 O2)2 (C10 H9 N3)]'
_chemical_formula_moiety         'C26 H23 Ag2 N3 O4'
_chemical_formula_sum            'C26 H23 Ag2 N3 O4'
_chemical_formula_weight         657.21
_chemical_name_systematic
;
catena-Poly[[bis(μ₂-4-methylbenzoato-κ²O:O')disilver(I)(Ag---Ag)]-
μ₂-di-2-pyridylamine-κ²N²:N^2'^]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.76(2)
_cell_length_b                   8.590(10)
_cell_length_c                   11.550(10)
_cell_measurement_reflns_used    7596
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2348(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005) and CRYSTALS (Betteridge et
al.,  2003)
;
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11540
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1304.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.802
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2679
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0282P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                1585
_reflns_number_total             2679
_reflns_threshold_expression     F²>2σ(F²)
_cod_data_source_file            rb3021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015754
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
Ag Ag1 0.518213(11) 0.64184(3) 0.96130(2) 0.04886(10) Uani d . 1
O O1 0.44762(9) 0.6062(3) 0.79853(19) 0.0485(7) Uani d . 1
O O2 0.41382(9) 0.4011(3) 0.8695(2) 0.0596(8) Uani d . 1
N N1 0.54997(10) 0.9039(3) 0.9499(2) 0.0301(6) Uani d . 1
N N2 0.5000 0.9312(4) 0.7500 0.0333(8) Uani d S 1
H H22 0.5000 0.8311 0.7500 0.040 Uiso calc SR 1
C C1 0.58397(12) 0.9606(4) 1.0539(3) 0.0350(8) Uani d . 1
H H1 0.5954 0.8936 1.1198 0.042 Uiso calc R 1
C C2 0.60309(12) 1.1115(4) 1.0692(3) 0.0385(8) Uani d . 1
H H2 0.6253 1.1473 1.1440 0.046 Uiso calc R 1
C C3 0.58802(12) 1.2083(4) 0.9688(3) 0.0366(8) Uani d . 1
H H3 0.6009 1.3106 0.9751 0.044 Uiso calc R 1
C C4 0.55416(12) 1.1535(4) 0.8603(3) 0.0332(7) Uani d . 1
H H4 0.5445 1.2168 0.7919 0.040 Uiso calc R 1
C C5 0.53449(11) 1.0006(4) 0.8544(2) 0.0291(7) Uani d . 1
C C6 0.41071(12) 0.5059(4) 0.7938(3) 0.0332(7) Uani d . 1
C C7 0.35821(12) 0.5123(4) 0.6887(3) 0.0362(8) Uani d . 1
C C8 0.35269(14) 0.6147(4) 0.5951(3) 0.0529(11) Uani d . 1
H H8 0.3817 0.6846 0.5982 0.063 Uiso calc R 1
C C9 0.30546(16) 0.6164(5) 0.4972(3) 0.0680(13) Uani d . 1
H H9 0.3036 0.6871 0.4352 0.082 Uiso calc R 1
C C10 0.26115(14) 0.5189(5) 0.4871(3) 0.0561(10) Uani d . 1
C C11 0.26599(15) 0.4167(6) 0.5823(3) 0.0818(16) Uani d . 1
H H11 0.2363 0.3493 0.5802 0.098 Uiso calc R 1
C C12 0.31385(15) 0.4131(5) 0.6799(3) 0.0742(15) Uani d . 1
H H12 0.3162 0.3415 0.7415 0.089 Uiso calc R 1
C C13 0.20958(15) 0.5182(6) 0.3768(3) 0.0842(15) Uani d . 1
H H13A 0.2028 0.6216 0.3441 0.126 Uiso calc R 1
H H13B 0.1773 0.4835 0.3996 0.126 Uiso calc R 1
H H13C 0.2159 0.4493 0.3167 0.126 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ag Ag -0.897 1.101
;
International Tables for Crystallography
(1992, 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
O1 Ag1 O2 . 5_667 162.05(9)
O1 Ag1 N1 . . 106.07(9)
O2 Ag1 N1 5_667 . 91.64(9)
O1 Ag1 Ag1 . 5_667 84.41(8)
O2 Ag1 Ag1 5_667 5_667 78.87(7)
N1 Ag1 Ag1 . 5_667 164.49(6)
C6 O1 Ag1 . . 121.8(2)
C6 O2 Ag1 . 5_667 128.3(2)
C1 N1 C5 . . 117.6(3)
C1 N1 Ag1 . . 114.9(2)
C5 N1 Ag1 . . 127.3(2)
C5 N2 C5 . 2_656 129.2(4)
C5 N2 H22 . . 115.4
C5 N2 H22 2_656 . 115.4
N1 C1 C2 . . 124.1(3)
N1 C1 H1 . . 117.9
C2 C1 H1 . . 117.9
C1 C2 C3 . . 117.5(3)
C1 C2 H2 . . 121.3
C3 C2 H2 . . 121.3
C4 C3 C2 . . 120.0(3)
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C3 C4 C5 . . 118.6(3)
C3 C4 H4 . . 120.7
C5 C4 H4 . . 120.7
N1 C5 N2 . . 113.7(3)
N1 C5 C4 . . 122.0(3)
N2 C5 C4 . . 124.2(3)
O2 C6 O1 . . 125.3(3)
O2 C6 C7 . . 117.2(3)
O1 C6 C7 . . 117.5(3)
C8 C7 C12 . . 116.7(3)
C8 C7 C6 . . 121.7(3)
C12 C7 C6 . . 121.6(3)
C9 C8 C7 . . 121.5(3)
C9 C8 H8 . . 119.3
C7 C8 H8 . . 119.3
C10 C9 C8 . . 122.5(3)
C10 C9 H9 . . 118.7
C8 C9 H9 . . 118.7
C9 C10 C11 . . 116.3(3)
C9 C10 C13 . . 122.3(3)
C11 C10 C13 . . 121.3(3)
C12 C11 C10 . . 121.2(3)
C12 C11 H11 . . 119.4
C10 C11 H11 . . 119.4
C7 C12 C11 . . 121.7(3)
C7 C12 H12 . . 119.2
C11 C12 H12 . . 119.2
C10 C13 H13A . . 109.5
C10 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C10 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 O1 . 2.179(3)
Ag1 O2 5_667 2.203(3)
Ag1 N1 . 2.401(4)
Ag1 Ag1 5_667 2.833(3)
O1 C6 . 1.245(4)
O2 C6 . 1.242(4)
O2 Ag1 5_667 2.203(3)
N1 C1 . 1.339(4)
N1 C5 . 1.344(4)
N2 C5 . 1.390(3)
N2 C5 2_656 1.390(3)
N2 H22 . 0.8600
C1 C2 . 1.374(5)
C1 H1 . 0.9300
C2 C3 . 1.386(4)
C2 H2 . 0.9300
C3 C4 . 1.371(4)
C3 H3 . 0.9300
C4 C5 . 1.396(4)
C4 H4 . 0.9300
C6 C7 . 1.496(4)
C7 C8 . 1.369(4)
C7 C12 . 1.370(5)
C8 C9 . 1.367(5)
C8 H8 . 0.9300
C9 C10 . 1.358(5)
C9 H9 . 0.9300
C10 C11 . 1.385(5)
C10 C13 . 1.515(5)
C11 C12 . 1.375(5)
C11 H11 . 0.9300
C12 H12 . 0.9300
C13 H13A . 0.9600
C13 H13B . 0.9600
C13 H13C . 0.9600
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_publ_flag
N2 H22 O1 0.86 2.48 3.197(5) 141.1 yes
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_site_symmetry_1
_geom_torsion
O2 Ag1 O1 C6 5_667 33.3(4)
N1 Ag1 O1 C6 . -156.4(2)
Ag1 Ag1 O1 C6 5_667 12.0(2)
O1 Ag1 N1 C1 . 164.85(19)
O2 Ag1 N1 C1 5_667 -18.1(2)
Ag1 Ag1 N1 C1 5_667 33.6(4)
O1 Ag1 N1 C5 . -10.5(2)
O2 Ag1 N1 C5 5_667 166.6(2)
Ag1 Ag1 N1 C5 5_667 -141.71(19)
C5 N1 C1 C2 . 1.2(4)
Ag1 N1 C1 C2 . -174.6(2)
N1 C1 C2 C3 . -2.9(5)
C1 C2 C3 C4 . 1.5(5)
C2 C3 C4 C5 . 1.4(4)
C1 N1 C5 N2 . 179.0(2)
Ag1 N1 C5 N2 . -5.8(3)
C1 N1 C5 C4 . 2.1(4)
Ag1 N1 C5 C4 . 177.26(19)
C5 N2 C5 N1 2_656 162.7(2)
C5 N2 C5 C4 2_656 -20.4(2)
C3 C4 C5 N1 . -3.3(4)
C3 C4 C5 N2 . -179.9(2)
Ag1 O2 C6 O1 5_667 2.3(5)
Ag1 O2 C6 C7 5_667 -177.42(19)
Ag1 O1 C6 O2 . -12.1(5)
Ag1 O1 C6 C7 . 167.69(18)
O2 C6 C7 C8 . -174.3(3)
O1 C6 C7 C8 . 5.9(5)
O2 C6 C7 C12 . 4.0(5)
O1 C6 C7 C12 . -175.8(3)
C12 C7 C8 C9 . -0.7(6)
C6 C7 C8 C9 . 177.7(3)
C7 C8 C9 C10 . 0.7(7)
C8 C9 C10 C11 . 0.4(7)
C8 C9 C10 C13 . -178.2(4)
C9 C10 C11 C12 . -1.4(7)
C13 C10 C11 C12 . 177.2(4)
C8 C7 C12 C11 . -0.4(6)
C6 C7 C12 C11 . -178.8(4)
C10 C11 C12 C7 . 1.5(7)
