#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018992.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_2018992
loop_
_publ_author_name
'Deng, Zhi-He'
'Peng, Zhen-Jian'
'Huang, Jun'
_publ_section_title
;
 A new three-dimensional silver(I) coordination framework with a
 diamondoid topology constructed from
 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarboxylic acid
;
_journal_coeditor_code           SF3194
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              467
_journal_page_last               470
_journal_paper_doi               10.1107/S0108270113006768
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag2 (C10 H5 N3 O4)]'
_chemical_formula_moiety         'C10 H5 Ag2 N3 O4'
_chemical_formula_sum            'C10 H5 Ag2 N3 O4'
_chemical_formula_weight         446.91
_chemical_name_systematic
Poly[[μ₄-5-carboxy-4-carboxylato-2-(pyridin-4-yl)-1H-imidazol-1-ido]disilver(I)]
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.139(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2180(13)
_cell_length_b                   20.188(5)
_cell_length_c                   10.503(3)
_cell_measurement_reflns_used    2374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.93
_cell_measurement_theta_min      2.82
_cell_volume                     1085.6(5)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'APEX2 (Bruker, 2004)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2835
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.5030
_exptl_absorpt_correction_T_min  0.4305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.114
_refine_ls_abs_structure_details 'Flack (1983), 786 Friedel pairs'
_refine_ls_abs_structure_Flack   0.26(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1856
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0381
_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)+(0.0421P)²+4.9899P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                1780
_reflns_number_total             1856
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3194.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2018992
_cod_database_fobs_code          2018992
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Ag Ag2 0.42402(8) 0.58992(2) 0.24408(5) 0.03294(11) Uani d . 1 1
Ag Ag1 1.30921(5) 0.77225(2) 0.59249(4) 0.03079(11) Uani d . 1 1
O O4 0.1812(8) 0.69932(19) 0.2062(4) 0.0263(10) Uani d . 1 1
C C1 0.8059(12) 0.8409(3) 0.4286(6) 0.0250(14) Uani d . 1 1
C C2 0.7763(10) 0.7680(2) 0.4103(5) 0.0155(12) Uani d . 1 1
C C5 0.8799(10) 0.6657(2) 0.4466(5) 0.0172(12) Uani d . 1 1
N N2 0.6480(8) 0.6642(2) 0.3631(4) 0.0179(10) Uani d . 1 1
N N1 0.9629(9) 0.7273(2) 0.4773(4) 0.0187(11) Uani d . 1 1
C C3 0.5790(11) 0.7291(2) 0.3406(5) 0.0206(13) Uani d . 1 1
C C9 1.2615(12) 0.6092(3) 0.5837(7) 0.0352(17) Uani d . 1 1
H H9 1.3574 0.6482 0.5884 0.042 Uiso calc R 1 1
C C6 1.0114(10) 0.6054(2) 0.5081(5) 0.0179(12) Uani d . 1 1
O O3 0.2580(8) 0.8066(2) 0.2463(4) 0.0297(11) Uani d . 1 1
C C4 0.3248(11) 0.7469(3) 0.2582(6) 0.0221(13) Uani d . 1 1
N N3 1.2451(10) 0.4951(2) 0.6445(5) 0.0322(14) Uani d . 1 1
C C8 1.0093(13) 0.4920(3) 0.5679(6) 0.0341(17) Uani d . 1 1
H H8 0.9218 0.4516 0.5602 0.041 Uiso calc R 1 1
C C10 1.3637(13) 0.5534(4) 0.6515(7) 0.0398(19) Uani d . 1 1
H H10 1.5266 0.5570 0.7057 0.048 Uiso calc R 1 1
C C7 0.8893(13) 0.5451(3) 0.4997(6) 0.0338(16) Uani d . 1 1
H H7 0.7246 0.5402 0.4478 0.041 Uiso calc R 1 1
O O2 0.6059(9) 0.8779(2) 0.3724(5) 0.0389(13) Uani d . 1 1
H H2 0.4798 0.8540 0.3456 0.058 Uiso calc R 1 1
O O1 0.9996(9) 0.8660(2) 0.4926(5) 0.0342(12) Uani d . 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
N3 Ag2 N2 2_464 . 170.49(18) y
N3 Ag2 O4 2_464 . 117.78(17) y
N2 Ag2 O4 . . 71.52(14) y
O4 Ag1 N1 4_665 . 170.45(16) y
O4 Ag1 O1 4_665 . 117.22(14) y
N1 Ag1 O1 . . 71.99(15) y
C4 O4 Ag1 . 4_364 115.4(3) ?
C4 O4 Ag2 . . 110.7(3) ?
Ag1 O4 Ag2 4_364 . 133.52(18) ?
O1 C1 O2 . . 120.7(5) ?
O1 C1 C2 . . 122.8(5) ?
O2 C1 C2 . . 116.5(5) ?
N1 C2 C3 . . 108.3(4) ?
N1 C2 C1 . . 118.9(5) ?
C3 C2 C1 . . 132.6(5) ?
N1 C5 N2 . . 112.6(4) ?
N1 C5 C6 . . 123.9(4) ?
N2 C5 C6 . . 123.1(4) ?
C5 N2 C3 . . 105.3(4) ?
C5 N2 Ag2 . . 135.4(3) ?
C3 N2 Ag2 . . 118.2(3) ?
C5 N1 C2 . . 105.7(4) ?
C5 N1 Ag1 . . 136.0(4) ?
C2 N1 Ag1 . . 118.1(3) ?
N2 C3 C2 . . 108.0(4) ?
N2 C3 C4 . . 120.7(5) ?
C2 C3 C4 . . 131.3(5) ?
C10 C9 C6 . . 118.3(6) ?
C10 C9 H9 . . 120.9 ?
C6 C9 H9 . . 120.9 ?
C7 C6 C9 . . 117.4(5) ?
C7 C6 C5 . . 122.1(5) ?
C9 C6 C5 . . 120.5(5) ?
O3 C4 O4 . . 123.5(5) ?
O3 C4 C3 . . 119.5(5) ?
O4 C4 C3 . . 116.9(5) ?
C10 N3 C8 . . 116.3(5) ?
C10 N3 Ag2 . 2_665 122.2(4) ?
C8 N3 Ag2 . 2_665 121.5(4) ?
N3 C8 C7 . . 123.5(6) ?
N3 C8 H8 . . 118.3 ?
C7 C8 H8 . . 118.3 ?
N3 C10 C9 . . 124.4(6) ?
N3 C10 H10 . . 117.8 ?
C9 C10 H10 . . 117.8 ?
C6 C7 C8 . . 120.1(6) ?
C6 C7 H7 . . 119.9 ?
C8 C7 H7 . . 119.9 ?
C1 O2 H2 . . 109.5 ?
C1 O1 Ag1 . . 107.9(4) ?
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
Ag2 N3 2_464 2.130(5) y
Ag2 N2 . 2.148(4) y
Ag2 O4 . 2.539(4) y
Ag1 O4 4_665 2.151(4) y
Ag1 N1 . 2.169(4) y
Ag1 O1 . 2.577(4) y
O4 C4 . 1.275(7) ?
O4 Ag1 4_364 2.151(4) ?
C1 O1 . 1.212(7) ?
C1 O2 . 1.326(7) ?
C1 C2 . 1.487(7) ?
C2 N1 . 1.362(7) ?
C2 C3 . 1.387(7) ?
C5 N1 . 1.337(6) ?
C5 N2 . 1.351(6) ?
C5 C6 . 1.482(7) ?
N2 C3 . 1.367(7) ?
C3 C4 . 1.481(7) ?
C9 C10 . 1.384(9) ?
C9 C6 . 1.392(8) ?
C9 H9 . 0.9300 ?
C6 C7 . 1.368(8) ?
O3 C4 . 1.254(7) ?
N3 C10 . 1.324(9) ?
N3 C8 . 1.336(8) ?
N3 Ag2 2_665 2.130(5) ?
C8 C7 . 1.372(9) ?
C8 H8 . 0.9300 ?
C10 H10 . 0.9300 ?
C7 H7 . 0.9300 ?
O2 H2 . 0.8200 ?
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
O2 H2 O3 0.82 1.70 2.489(6) 161.7
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_4
_geom_torsion
N3 Ag2 O4 C4 2_464 . -171.7(4)
N2 Ag2 O4 C4 . . 10.5(4)
N3 Ag2 O4 Ag1 2_464 4_364 1.5(4)
N2 Ag2 O4 Ag1 . 4_364 -176.3(3)
O1 C1 C2 N1 . . 6.2(9)
O2 C1 C2 N1 . . -172.8(5)
O1 C1 C2 C3 . . -178.5(6)
O2 C1 C2 C3 . . 2.5(10)
N1 C5 N2 C3 . . -0.5(6)
C6 C5 N2 C3 . . 173.0(5)
N1 C5 N2 Ag2 . . 166.8(4)
C6 C5 N2 Ag2 . . -19.6(8)
O4 Ag2 N2 C5 . . -178.1(6)
O4 Ag2 N2 C3 . . -12.0(4)
N2 C5 N1 C2 . . -0.2(6)
C6 C5 N1 C2 . . -173.7(5)
N2 C5 N1 Ag1 . . -176.4(4)
C6 C5 N1 Ag1 . . 10.0(9)
C3 C2 N1 C5 . . 0.9(6)
C1 C2 N1 C5 . . 177.2(5)
C3 C2 N1 Ag1 . . 177.9(4)
C1 C2 N1 Ag1 . . -5.7(7)
O1 Ag1 N1 C5 . . 178.9(6)
O1 Ag1 N1 C2 . . 2.9(4)
C5 N2 C3 C2 . . 1.1(6)
Ag2 N2 C3 C2 . . -168.9(4)
C5 N2 C3 C4 . . -176.5(5)
Ag2 N2 C3 C4 . . 13.6(7)
N1 C2 C3 N2 . . -1.2(7)
C1 C2 C3 N2 . . -176.9(6)
N1 C2 C3 C4 . . 176.0(6)
C1 C2 C3 C4 . . 0.3(11)
C10 C9 C6 C7 . . -4.0(10)
C10 C9 C6 C5 . . 172.4(6)
N1 C5 C6 C7 . . 162.9(6)
N2 C5 C6 C7 . . -9.9(9)
N1 C5 C6 C9 . . -13.3(9)
N2 C5 C6 C9 . . 173.9(6)
Ag1 O4 C4 O3 4_364 . 0.5(8)
Ag2 O4 C4 O3 . . 175.0(5)
Ag1 O4 C4 C3 4_364 . 178.1(4)
Ag2 O4 C4 C3 . . -7.3(6)
N2 C3 C4 O3 . . 175.0(5)
C2 C3 C4 O3 . . -1.9(10)
N2 C3 C4 O4 . . -2.7(9)
C2 C3 C4 O4 . . -179.6(6)
C10 N3 C8 C7 . . -0.6(11)
Ag2 N3 C8 C7 2_665 . -178.5(5)
C8 N3 C10 C9 . . -1.3(11)
Ag2 N3 C10 C9 2_665 . 176.6(6)
C6 C9 C10 N3 . . 3.6(12)
C9 C6 C7 C8 . . 2.3(10)
C5 C6 C7 C8 . . -174.0(6)
N3 C8 C7 C6 . . 0.1(11)
O2 C1 O1 Ag1 . . 175.8(5)
C2 C1 O1 Ag1 . . -3.2(7)
O4 Ag1 O1 C1 4_665 . 177.5(4)
N1 Ag1 O1 C1 . . 0.2(4)
