#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (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
;catena-Poly[[silver(I)-μ-propane-1,3-diamine-κ²N:N']
 bis(4-nitrobenzoato-κO)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)-μ-propane-1,3-diamine-κ²N: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       ω
_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/[σ²(Fo²)+(0.0841P)²] where P = (Fo²+2Fc²)/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>2σ(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_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
