#------------------------------------------------------------------------------
#$Date: 2016-02-20 03:06:23 +0000 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/49/2204939.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_2204939
loop_
_publ_author_name
'You, Zhong-Lu'
'Wang, Zuo-Mao'
'Zou, Ying'
'Zhu, Hai-Liang'
_publ_section_title
;<i>catena</i>-Poly[[silver(I)-\m-propane-1,3-diamine-\k^2^<i>N</i>:<i>N</i>']
 bis(4-nitrobenzoato-\k<i>O</i>)argentate(I)]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m6
_journal_page_last               m8
_journal_paper_doi               10.1107/S1600536804031071
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ag (C3 H10 N2)] [Ag (C7 H4 N O4)2]'
_chemical_formula_moiety         'C3 H10 Ag N2 +, C14 H8 Ag N2 O8 -'
_chemical_formula_sum            'C17 H18 Ag2 N4 O8'
_chemical_formula_weight         622.09
_chemical_name_systematic
;
catena-Poly[[silver(I)-\m-propane-1,3-diamine-\k^2^N:N']
bis(4-nitrobenzoato-\kO)silver(I)]
;
_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                108.472(5)
_cell_angle_beta                 93.918(6)
_cell_angle_gamma                92.673(5)
_cell_formula_units_Z            2
_cell_length_a                   9.530(5)
_cell_length_b                   9.561(6)
_cell_length_c                   11.609(5)
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.253
_cell_volume                     998.3(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5306
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.446
_refine_diff_density_min         -1.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0436
_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/[\s^2^(Fo^2^)+(0.0841P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                2999
_reflns_number_total             3493
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6444.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2204939
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Ag1 0.69262(4) 0.78451(4) 0.94922(3) 0.04570(16) Uani d . 1 Ag
Ag2 0.0000 1.0000 1.0000 0.04001(17) Uani d S 1 Ag
Ag3 0.5000 0.5000 1.0000 0.04101(18) Uani d S 1 Ag
N1 0.4868(4) 1.3292(5) 1.6375(4) 0.0471(10) Uani d . 1 N
N2 1.0062(5) 0.1639(5) 0.3478(4) 0.0452(10) Uani d . 1 N
N3 0.0462(4) 0.8229(4) 1.0705(3) 0.0369(8) Uani d . 1 N
H3A -0.0012 0.8346 1.1369 0.044 Uiso calc R 1 H
H3B 0.0112 0.7375 1.0143 0.044 Uiso calc R 1 H
N4 0.2878(4) 0.5072(4) 0.9275(3) 0.0374(8) Uani d . 1 N
H4A 0.2678 0.4263 0.8616 0.045 Uiso calc R 1 H
H4B 0.2294 0.5007 0.9836 0.045 Uiso calc R 1 H
O1 0.6288(4) 0.9274(4) 1.1106(3) 0.0438(8) Uani d . 1 O
O2 0.7773(4) 0.8365(4) 1.2238(3) 0.0506(9) Uani d . 1 O
O3 0.3923(6) 1.4070(6) 1.6248(4) 0.0857(16) Uani d . 1 O
O4 0.5407(5) 1.3308(6) 1.7369(4) 0.0695(12) Uani d . 1 O
O5 0.7371(4) 0.6517(4) 0.7726(3) 0.0541(10) Uani d . 1 O
O6 0.8831(4) 0.5589(4) 0.8850(3) 0.0420(8) Uani d . 1 O
O7 0.9545(6) 0.1712(5) 0.2505(4) 0.0689(13) Uani d . 1 O
O8 1.0909(6) 0.0740(5) 0.3564(4) 0.0796(15) Uani d . 1 O
C1 0.6850(5) 0.9213(5) 1.2117(4) 0.0346(10) Uani d . 1 C
C2 0.6331(4) 1.0297(5) 1.3234(4) 0.0301(9) Uani d . 1 C
C3 0.6865(5) 1.0345(5) 1.4395(4) 0.0335(10) Uani d . 1 C
H3 0.7544 0.9708 1.4480 0.040 Uiso calc R 1 H
C4 0.6389(5) 1.1337(5) 1.5427(4) 0.0337(10) Uani d . 1 C
H4 0.6749 1.1376 1.6203 0.040 Uiso calc R 1 H
C5 0.5374(5) 1.2259(5) 1.5280(4) 0.0341(10) Uani d . 1 C
C6 0.4811(5) 1.2243(5) 1.4145(4) 0.0401(11) Uani d . 1 C
H6 0.4127 1.2879 1.4070 0.048 Uiso calc R 1 H
C7 0.5292(5) 1.1257(5) 1.3128(4) 0.0385(10) Uani d . 1 C
H7 0.4922 1.1226 1.2357 0.046 Uiso calc R 1 H
C8 0.8299(5) 0.5636(5) 0.7848(4) 0.0345(10) Uani d . 1 C
C9 0.8752(4) 0.4598(5) 0.6697(4) 0.0278(9) Uani d . 1 C
C10 0.8186(5) 0.4604(5) 0.5556(4) 0.0323(10) Uani d . 1 C
H10 0.7514 0.5263 0.5507 0.039 Uiso calc R 1 H
C11 0.8616(5) 0.3638(5) 0.4500(4) 0.0328(9) Uani d . 1 C
H11 0.8242 0.3638 0.3739 0.039 Uiso calc R 1 H
C12 0.9619(5) 0.2671(5) 0.4602(4) 0.0317(9) Uani d . 1 C
C13 1.0198(5) 0.2633(5) 0.5720(4) 0.0362(10) Uani d . 1 C
H13 1.0863 0.1965 0.5763 0.043 Uiso calc R 1 H
C14 0.9763(5) 0.3610(5) 0.6765(4) 0.0342(9) Uani d . 1 C
H14 1.0147 0.3611 0.7524 0.041 Uiso calc R 1 H
C15 0.1959(5) 0.8056(5) 1.1044(4) 0.0404(10) Uani d . 1 C
H15A 0.2008 0.7214 1.1338 0.048 Uiso calc R 1 H
H15B 0.2333 0.8931 1.1703 0.048 Uiso calc R 1 H
C16 0.2869(5) 0.7829(5) 0.9971(5) 0.0428(11) Uani d . 1 C
H16A 0.2765 0.8649 0.9657 0.051 Uiso calc R 1 H
H16B 0.3848 0.7873 1.0278 0.051 Uiso calc R 1 H
C17 0.2549(5) 0.6393(5) 0.8914(4) 0.0397(10) Uani d . 1 C
H17A 0.1560 0.6307 0.8624 0.048 Uiso calc R 1 H
H17B 0.3100 0.6423 0.8248 0.048 Uiso calc R 1 H
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 0.0552(3) 0.0479(3) 0.0307(2) 0.01787(18) 0.00715(17) 0.00524(17)
Ag2 0.0442(3) 0.0396(3) 0.0369(3) 0.0157(2) 0.0009(2) 0.0120(2)
Ag3 0.0410(3) 0.0449(3) 0.0399(3) 0.0170(2) 0.0024(2) 0.0158(2)
N1 0.052(3) 0.049(3) 0.037(2) 0.013(2) 0.0098(19) 0.006(2)
N2 0.055(3) 0.041(2) 0.037(2) 0.011(2) 0.009(2) 0.0061(19)
N3 0.040(2) 0.041(2) 0.0298(19) 0.0093(16) 0.0044(15) 0.0094(17)
N4 0.044(2) 0.0360(19) 0.0311(19) 0.0097(16) 0.0025(16) 0.0085(16)
O1 0.0516(19) 0.0465(19) 0.0303(17) 0.0124(15) 0.0043(15) 0.0066(15)
O2 0.057(2) 0.052(2) 0.042(2) 0.0258(18) 0.0090(17) 0.0082(17)
O3 0.103(4) 0.093(4) 0.056(3) 0.064(3) 0.016(3) 0.008(3)
O4 0.086(3) 0.084(3) 0.031(2) 0.025(2) 0.010(2) 0.003(2)
O5 0.069(2) 0.058(2) 0.0340(19) 0.033(2) 0.0084(17) 0.0078(17)
O6 0.0508(19) 0.0456(19) 0.0256(17) 0.0009(15) 0.0026(14) 0.0065(15)
O7 0.100(3) 0.071(3) 0.030(2) 0.028(2) 0.007(2) 0.0045(19)
O8 0.099(3) 0.077(3) 0.056(3) 0.052(3) 0.012(2) 0.004(2)
C1 0.038(2) 0.030(2) 0.034(3) 0.0013(19) 0.008(2) 0.0076(19)
C2 0.032(2) 0.030(2) 0.028(2) 0.0027(17) 0.0022(17) 0.0087(18)
C3 0.034(2) 0.036(2) 0.031(2) 0.0068(19) -0.0008(19) 0.013(2)
C4 0.039(2) 0.038(2) 0.022(2) 0.0016(19) 0.0003(18) 0.0083(19)
C5 0.039(2) 0.034(2) 0.027(2) 0.0021(19) 0.0053(18) 0.0061(19)
C6 0.042(2) 0.044(3) 0.035(3) 0.020(2) 0.006(2) 0.010(2)
C7 0.044(3) 0.043(3) 0.028(2) 0.013(2) 0.0020(19) 0.010(2)
C8 0.039(2) 0.034(2) 0.027(2) -0.0021(19) 0.0066(19) 0.0040(19)
C9 0.028(2) 0.031(2) 0.025(2) -0.0005(16) 0.0000(16) 0.0101(18)
C10 0.034(2) 0.034(2) 0.030(2) 0.0060(18) 0.0005(18) 0.0114(19)
C11 0.036(2) 0.036(2) 0.026(2) 0.0007(18) 0.0011(18) 0.0104(19)
C12 0.038(2) 0.030(2) 0.024(2) 0.0010(18) 0.0051(18) 0.0044(18)
C13 0.038(2) 0.037(2) 0.034(2) 0.0143(19) 0.0021(19) 0.010(2)
C14 0.041(2) 0.037(2) 0.025(2) 0.0065(19) 0.0004(18) 0.0100(19)
C15 0.051(3) 0.033(2) 0.034(2) 0.007(2) -0.006(2) 0.0066(19)
C16 0.035(2) 0.039(2) 0.057(3) 0.0078(19) 0.002(2) 0.019(2)
C17 0.040(2) 0.050(3) 0.035(2) 0.012(2) 0.0044(19) 0.021(2)
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_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
O1 Ag1 O5 . 172.24(13) y
N3 Ag2 N3 2_577 180.0000(10) y
N4 Ag3 N4 2_667 180.0000(10) y
O3 N1 O4 . 123.8(5) ?
O3 N1 C5 . 118.5(5) ?
O4 N1 C5 . 117.7(4) ?
O7 N2 O8 . 123.8(5) ?
O7 N2 C12 . 117.8(4) ?
O8 N2 C12 . 118.4(4) ?
C15 N3 Ag2 . 118.2(3) ?
C15 N3 H3A . 107.8 ?
Ag2 N3 H3A . 107.8 ?
C15 N3 H3B . 107.8 ?
Ag2 N3 H3B . 107.8 ?
H3A N3 H3B . 107.1 ?
C17 N4 Ag3 . 117.2(3) ?
C17 N4 H4A . 108.0 ?
Ag3 N4 H4A . 108.0 ?
C17 N4 H4B . 108.0 ?
Ag3 N4 H4B . 108.0 ?
H4A N4 H4B . 107.2 ?
C1 O1 Ag1 . 118.3(3) ?
C8 O5 Ag1 . 108.3(3) ?
O2 C1 O1 . 125.8(4) ?
O2 C1 C2 . 119.7(5) ?
O1 C1 C2 . 114.5(4) ?
C3 C2 C7 . 118.7(4) ?
C3 C2 C1 . 120.2(4) ?
C7 C2 C1 . 121.1(4) ?
C4 C3 C2 . 120.5(4) ?
C4 C3 H3 . 119.7 ?
C2 C3 H3 . 119.7 ?
C5 C4 C3 . 118.7(4) ?
C5 C4 H4 . 120.6 ?
C3 C4 H4 . 120.6 ?
C4 C5 C6 . 122.6(4) ?
C4 C5 N1 . 118.3(4) ?
C6 C5 N1 . 119.0(4) ?
C7 C6 C5 . 118.2(4) ?
C7 C6 H6 . 120.9 ?
C5 C6 H6 . 120.9 ?
C6 C7 C2 . 121.2(4) ?
C6 C7 H7 . 119.4 ?
C2 C7 H7 . 119.4 ?
O6 C8 O5 . 124.6(4) ?
O6 C8 C9 . 119.0(4) ?
O5 C8 C9 . 116.4(4) ?
C14 C9 C10 . 119.5(4) ?
C14 C9 C8 . 119.3(4) ?
C10 C9 C8 . 121.2(4) ?
C11 C10 C9 . 120.5(4) ?
C11 C10 H10 . 119.7 ?
C9 C10 H10 . 119.7 ?
C10 C11 C12 . 118.4(4) ?
C10 C11 H11 . 120.8 ?
C12 C11 H11 . 120.8 ?
C11 C12 C13 . 122.5(4) ?
C11 C12 N2 . 118.2(4) ?
C13 C12 N2 . 119.3(4) ?
C14 C13 C12 . 118.3(4) ?
C14 C13 H13 . 120.8 ?
C12 C13 H13 . 120.8 ?
C13 C14 C9 . 120.7(4) ?
C13 C14 H14 . 119.6 ?
C9 C14 H14 . 119.6 ?
N3 C15 C16 . 112.3(4) ?
N3 C15 H15A . 109.1 ?
C16 C15 H15A . 109.1 ?
N3 C15 H15B . 109.1 ?
C16 C15 H15B . 109.1 ?
H15A C15 H15B . 107.9 ?
C17 C16 C15 . 116.3(4) ?
C17 C16 H16A . 108.2 ?
C15 C16 H16A . 108.2 ?
C17 C16 H16B . 108.2 ?
C15 C16 H16B . 108.2 ?
H16A C16 H16B . 107.4 ?
N4 C17 C16 . 112.0(4) ?
N4 C17 H17A . 109.2 ?
C16 C17 H17A . 109.2 ?
N4 C17 H17B . 109.2 ?
C16 C17 H17B . 109.2 ?
H17A C17 H17B . 107.9 ?
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 O1 . 2.087(5) y
Ag1 O5 . 2.124(5) y
Ag2 N3 2_577 2.151(5) ?
Ag2 N3 . 2.151(5) y
Ag3 N4 2_667 2.150(6) ?
Ag3 N4 . 2.150(6) y
N1 O3 . 1.224(6) ?
N1 O4 . 1.226(7) ?
N1 C5 . 1.468(7) ?
N2 O7 . 1.225(7) ?
N2 O8 . 1.229(6) ?
N2 C12 . 1.467(6) ?
N3 C15 . 1.484(7) ?
N3 H3A . 0.9000 ?
N3 H3B . 0.9000 ?
N4 C17 . 1.491(6) ?
N4 H4A . 0.9000 ?
N4 H4B . 0.9000 ?
O1 C1 . 1.275(6) ?
O2 C1 . 1.255(6) ?
O5 C8 . 1.281(6) ?
O6 C8 . 1.251(6) ?
C1 C2 . 1.511(7) ?
C2 C3 . 1.393(7) ?
C2 C7 . 1.406(7) ?
C3 C4 . 1.391(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.377(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.383(7) ?
C6 C7 . 1.379(7) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.494(7) ?
C9 C14 . 1.395(6) ?
C9 C10 . 1.397(7) ?
C10 C11 . 1.381(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.385(7) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.386(7) ?
C13 C14 . 1.380(7) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.531(8) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.524(7) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
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
_geom_hbond_publ_flag
N4 H4B O6 2_667 0.90 2.13 3.008(7) 167 yes
N4 H4A O2 2_667 0.90 2.39 3.203(9) 150 yes
N3 H3B O6 1_455 0.90 2.14 3.025(7) 167 yes
N3 H3A O2 1_455 0.90 2.40 3.204(8) 149 yes