#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/06/2230666.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_2230666
loop_
_publ_author_name
'Danish, Muhammad'
'Tahir, M. Nawaz'
'Ghafoor, Sabiha'
'Ahmad, Nazir'
'Nisa, Mehwish'
_publ_section_title
;
 catena-Poly[bis(μ₃-2-methyl-3,5-dinitrobenzoato)disilver(I)]
;
_journal_coeditor_code           HB5898
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m938
_journal_page_last               m939
_journal_paper_doi               10.1107/S1600536811022483
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag2 (C8 H5 N2 O6)2]'
_chemical_formula_moiety         'C8 H5 Ag N2 O6'
_chemical_formula_sum            'C8 H5 Ag N2 O6'
_chemical_formula_weight         333.01
_chemical_name_systematic
;
catena-Poly[bis(μ₃-2-methyl-3,5-dinitrobenzoato)disilver(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 90.493(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7073(3)
_cell_length_b                   11.9204(6)
_cell_length_c                   14.5117(7)
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.21
_cell_volume                     987.24(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.50
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9039
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.062
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.472
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+0.1320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1786
_reflns_number_total             2406
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5898.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230666
_cod_database_fobs_code          2230666
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 -0.29331(4) -0.02958(3) -0.051068(17) 0.04430(11) Uani d . 1 1 . .
O O1 -0.1299(4) -0.0013(2) 0.08689(15) 0.0381(6) Uani d . 1 1 . .
O O2 -0.4558(4) 0.0300(2) 0.16610(16) 0.0459(6) Uani d . 1 1 . .
O O3 -0.1538(7) 0.2338(3) 0.4925(2) 0.0946(12) Uani d . 1 1 . .
O O4 0.1858(6) 0.2829(3) 0.4489(2) 0.0870(11) Uani d . 1 1 . .
O O5 0.5695(4) -0.0999(3) 0.40124(18) 0.0609(8) Uani d . 1 1 . .
O O6 0.3756(5) -0.2134(2) 0.31332(19) 0.0623(8) Uani d . 1 1 . .
N N1 0.0174(6) 0.2210(2) 0.4468(2) 0.0477(8) Uani d . 1 1 . .
N N2 0.4018(4) -0.1237(3) 0.35194(18) 0.0400(7) Uani d . 1 1 . .
C C1 -0.2392(5) 0.0204(2) 0.1589(2) 0.0276(6) Uani d . 1 1 . .
C C2 -0.0938(5) 0.0338(2) 0.24522(19) 0.0252(6) Uani d . 1 1 . .
C C3 -0.1291(5) 0.1216(2) 0.3078(2) 0.0282(6) Uani d . 1 1 . .
C C4 0.0286(5) 0.1253(3) 0.3821(2) 0.0319(7) Uani d . 1 1 . .
C C5 0.2037(5) 0.0491(3) 0.3986(2) 0.0341(7) Uani d . 1 1 . .
H H5 0.3050 0.0562 0.4488 0.041 Uiso calc R 1 1 . .
C C6 0.2220(5) -0.0381(3) 0.3373(2) 0.0289(6) Uani d . 1 1 . .
C C7 0.0803(5) -0.0451(2) 0.26043(19) 0.0271(6) Uani d . 1 1 . .
H H7 0.1016 -0.1031 0.2184 0.032 Uiso calc R 1 1 . .
C C8 -0.3140(6) 0.2095(3) 0.2935(3) 0.0455(9) Uani d . 1 1 . .
H H8A -0.3469 0.2171 0.2288 0.068 Uiso calc R 1 1 . .
H H8B -0.2592 0.2799 0.3175 0.068 Uiso calc R 1 1 . .
H H8C -0.4541 0.1877 0.3249 0.068 Uiso calc R 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Ag1 O1 3_455 . 162.11(8) y
O2 Ag1 O1 3_455 3 117.90(8) y
O1 Ag1 O1 . 3 76.52(8) y
O2 Ag1 Ag1 3_455 3_455 81.95(6) ?
O1 Ag1 Ag1 . 3_455 80.74(6) ?
O1 Ag1 Ag1 3 3_455 150.00(5) ?
C1 O1 Ag1 . . 125.13(18) ?
C1 O1 Ag1 . 3 129.30(18) ?
Ag1 O1 Ag1 . 3 103.48(8) ?
C1 O2 Ag1 . 3_455 125.3(2) ?
O3 N1 O4 . . 124.0(3) ?
O3 N1 C4 . . 119.4(3) ?
O4 N1 C4 . . 116.6(3) ?
O6 N2 O5 . . 124.5(3) ?
O6 N2 C6 . . 117.6(3) ?
O5 N2 C6 . . 117.9(3) ?
O2 C1 O1 . . 126.3(3) ?
O2 C1 C2 . . 117.4(3) ?
O1 C1 C2 . . 116.3(2) ?
C7 C2 C3 . . 120.7(3) ?
C7 C2 C1 . . 116.8(3) ?
C3 C2 C1 . . 122.5(3) ?
C4 C3 C2 . . 115.3(3) ?
C4 C3 C8 . . 122.1(3) ?
C2 C3 C8 . . 122.5(3) ?
C5 C4 C3 . . 125.3(3) ?
C5 C4 N1 . . 115.8(3) ?
C3 C4 N1 . . 118.8(3) ?
C4 C5 C6 . . 116.6(3) ?
C4 C5 H5 . . 121.7 ?
C6 C5 H5 . . 121.7 ?
C5 C6 C7 . . 121.6(3) ?
C5 C6 N2 . . 119.5(3) ?
C7 C6 N2 . . 118.9(3) ?
C6 C7 C2 . . 120.3(3) ?
C6 C7 H7 . . 119.8 ?
C2 C7 H7 . . 119.8 ?
C3 C8 H8A . . 109.5 ?
C3 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C3 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
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 O2 3_455 2.190(2) y
Ag1 O1 . 2.227(2) y
Ag1 O1 3 2.502(2) y
Ag1 Ag1 3_455 2.8845(5) n
O1 C1 . 1.249(4) ?
O1 Ag1 3 2.502(2) n
O2 C1 . 1.247(3) ?
O2 Ag1 3_455 2.190(2) ?
O3 N1 . 1.195(4) ?
O4 N1 . 1.212(4) ?
O5 N2 . 1.223(3) ?
O6 N2 . 1.216(4) ?
N1 C4 . 1.479(4) ?
N2 C6 . 1.462(4) ?
C1 C2 . 1.505(4) ?
C2 C7 . 1.384(4) ?
C2 C3 . 1.402(4) ?
C3 C4 . 1.399(4) ?
C3 C8 . 1.500(4) ?
C4 C5 . 1.370(4) ?
C5 C6 . 1.373(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.375(4) ?
C7 H7 . 0.9300 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
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
C5 H5 O5 3_656 0.93 2.34 3.227(4) 159
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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 Ag1 O1 C1 3_455 . . . 19.3(5) ?
O1 Ag1 O1 C1 3 . . . 164.8(3) ?
Ag1 Ag1 O1 C1 3_455 . . . 4.5(2) ?
O2 Ag1 O1 Ag1 3_455 . . 3 -145.5(3) ?
O1 Ag1 O1 Ag1 3 . . 3 0.0 ?
Ag1 Ag1 O1 Ag1 3_455 . . 3 -160.29(8) ?
Ag1 O2 C1 O1 3_455 . . . -7.0(5) ?
Ag1 O2 C1 C2 3_455 . . . 174.26(19) ?
Ag1 O1 C1 O2 . . . . -0.1(5) ?
Ag1 O1 C1 O2 3 . . . 160.7(2) ?
Ag1 O1 C1 C2 . . . . 178.61(18) ?
Ag1 O1 C1 C2 3 . . . -20.6(4) ?
O2 C1 C2 C7 . . . . 134.2(3) ?
O1 C1 C2 C7 . . . . -44.6(4) ?
O2 C1 C2 C3 . . . . -46.2(4) ?
O1 C1 C2 C3 . . . . 135.0(3) ?
C7 C2 C3 C4 . . . . 2.7(4) ?
C1 C2 C3 C4 . . . . -176.9(3) ?
C7 C2 C3 C8 . . . . 179.3(3) ?
C1 C2 C3 C8 . . . . -0.2(4) ?
C2 C3 C4 C5 . . . . -2.3(4) ?
C8 C3 C4 C5 . . . . -178.9(3) ?
C2 C3 C4 N1 . . . . 174.6(3) ?
C8 C3 C4 N1 . . . . -2.0(4) ?
O3 N1 C4 C5 . . . . -118.4(4) ?
O4 N1 C4 C5 . . . . 62.5(4) ?
O3 N1 C4 C3 . . . . 64.4(4) ?
O4 N1 C4 C3 . . . . -114.7(4) ?
C3 C4 C5 C6 . . . . -0.8(5) ?
N1 C4 C5 C6 . . . . -177.8(3) ?
C4 C5 C6 C7 . . . . 3.6(5) ?
C4 C5 C6 N2 . . . . -178.7(3) ?
O6 N2 C6 C5 . . . . 160.4(3) ?
O5 N2 C6 C5 . . . . -20.4(4) ?
O6 N2 C6 C7 . . . . -21.8(4) ?
O5 N2 C6 C7 . . . . 157.4(3) ?
C5 C6 C7 C2 . . . . -3.2(5) ?
N2 C6 C7 C2 . . . . 179.1(3) ?
C3 C2 C7 C6 . . . . -0.2(4) ?
C1 C2 C7 C6 . . . . 179.4(3) ?
