#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/63/2236335.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_2236335
loop_
_publ_author_name
'Liu, Chun-Bo'
'Cong, Yao'
'Sun, He-Yi'
_publ_section_title
;
 catena-Poly[disilver(I)(Ag--Ag)-bis(μ₃-quinoline-3-carboxylato)-1:2:1'κ³O:O':N;2:1'':2''κ³N:O:O']
;
_journal_coeditor_code           HY2558
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1177
_journal_paper_doi               10.1107/S1600536812035209
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ag2 (C10 H6 N O2)2]'
_chemical_formula_moiety         'C20 H12 Ag2 N2 O4'
_chemical_formula_sum            'C20 H12 Ag2 N2 O4'
_chemical_formula_weight         560.06
_chemical_name_systematic
;
catena-Poly[disilver(I)(Ag--Ag)-bis(μ₃-quinoline-3-
carboxylato)-1:2:1'κ³O:O':N;2:1'':
2''κ³N:O:O']
;
_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                93.225(2)
_cell_angle_beta                 94.812(2)
_cell_angle_gamma                104.640(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0583(15)
_cell_length_b                   8.4824(15)
_cell_length_c                   12.934(2)
_cell_measurement_reflns_used    7499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.59
_cell_volume                     849.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6197
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0298
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                2298
_reflns_number_total             2962
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2558.cif
_cod_data_source_block           I
_cod_database_code               2236335
_cod_database_fobs_code          2236335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C C1 0.8357(5) -0.0050(5) 0.4189(3) 0.0298(10) Uani d U 1 1
H H1 0.7730 -0.0137 0.4764 0.036 Uiso calc R 1 1
C C2 0.8690(5) -0.1487(5) 0.3753(3) 0.0278(10) Uani d U 1 1
C C3 0.9556(5) -0.1377(5) 0.2879(3) 0.0284(10) Uani d U 1 1
H H3 0.9797 -0.2302 0.2574 0.034 Uiso calc R 1 1
C C4 1.0077(5) 0.0126(5) 0.2442(3) 0.0281(10) Uani d U 1 1
C C5 0.9753(5) 0.1526(5) 0.2963(3) 0.0268(10) Uani d U 1 1
C C6 1.0337(6) 0.3077(6) 0.2576(4) 0.0335(11) Uani d U 1 1
H H6 1.0133 0.3995 0.2916 0.040 Uiso calc R 1 1
C C7 1.1193(6) 0.3232(6) 0.1711(4) 0.0408(12) Uani d U 1 1
H H7 1.1604 0.4260 0.1473 0.049 Uiso calc R 1 1
C C8 1.1461(6) 0.1846(6) 0.1173(4) 0.0413(12) Uani d U 1 1
H H8 1.2010 0.1959 0.0567 0.050 Uiso calc R 1 1
C C9 1.0927(6) 0.0338(6) 0.1529(4) 0.0388(12) Uani d U 1 1
H H9 1.1125 -0.0564 0.1166 0.047 Uiso calc R 1 1
C C10 0.8127(5) -0.3042(5) 0.4268(3) 0.0297(10) Uani d U 1 1
C C11 0.5510(6) 0.8739(5) 0.6646(3) 0.0298(10) Uani d U 1 1
H H11 0.6006 0.8810 0.6021 0.036 Uiso calc R 1 1
C C12 0.5331(5) 1.0201(5) 0.7144(3) 0.0271(10) Uani d U 1 1
C C13 0.4575(5) 1.0106(5) 0.8051(3) 0.0286(10) Uani d U 1 1
H H13 0.4414 1.1043 0.8391 0.034 Uiso calc R 1 1
C C14 0.4036(6) 0.8582(6) 0.8472(3) 0.0309(10) Uani d U 1 1
C C15 0.4289(5) 0.7163(5) 0.7920(4) 0.0298(10) Uani d U 1 1
C C16 0.3802(6) 0.5640(6) 0.8339(4) 0.0391(12) Uani d U 1 1
H H16 0.3952 0.4710 0.7984 0.047 Uiso calc R 1 1
C C17 0.3109(7) 0.5526(7) 0.9267(4) 0.0519(14) Uani d U 1 1
H H17 0.2809 0.4517 0.9544 0.062 Uiso calc R 1 1
C C18 0.2839(7) 0.6908(7) 0.9811(4) 0.0540(15) Uani d U 1 1
H H18 0.2359 0.6804 1.0440 0.065 Uiso calc R 1 1
C C19 0.3277(6) 0.8391(6) 0.9421(4) 0.0413(12) Uani d U 1 1
H H19 0.3075 0.9294 0.9781 0.050 Uiso calc R 1 1
C C20 0.5961(6) 1.1778(5) 0.6657(4) 0.0302(10) Uani d U 1 1
N N1 0.8868(4) 0.1405(4) 0.3842(3) 0.0287(8) Uani d U 1 1
N N2 0.5033(5) 0.7289(4) 0.6994(3) 0.0306(9) Uani d U 1 1
O O1 0.7023(4) -0.3102(4) 0.4894(3) 0.0389(8) Uani d U 1 1
O O2 0.8812(4) -0.4181(4) 0.4039(2) 0.0372(8) Uani d U 1 1
O O3 0.5866(5) 1.3064(4) 0.7133(3) 0.0479(9) Uani d U 1 1
O O4 0.6565(4) 1.1679(4) 0.5802(3) 0.0428(9) Uani d U 1 1
Ag Ag1 0.79527(5) 0.35203(4) 0.48083(3) 0.03910(14) Uani d U 1 1
Ag Ag2 0.60900(5) 0.52274(4) 0.61650(3) 0.04425(15) Uani d U 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
N1 C1 C2 . . 124.9(4)
N1 C1 H1 . . 117.6
C2 C1 H1 . . 117.6
C3 C2 C1 . . 117.8(4)
C3 C2 C10 . . 123.0(4)
C1 C2 C10 . . 119.2(4)
C2 C3 C4 . . 120.3(4)
C2 C3 H3 . . 119.9
C4 C3 H3 . . 119.9
C3 C4 C9 . . 124.0(4)
C3 C4 C5 . . 117.9(4)
C9 C4 C5 . . 118.1(4)
N1 C5 C6 . . 119.0(4)
N1 C5 C4 . . 121.5(4)
C6 C5 C4 . . 119.5(4)
C7 C6 C5 . . 120.4(4)
C7 C6 H6 . . 119.8
C5 C6 H6 . . 119.8
C6 C7 C8 . . 120.2(5)
C6 C7 H7 . . 119.9
C8 C7 H7 . . 119.9
C9 C8 C7 . . 120.8(5)
C9 C8 H8 . . 119.6
C7 C8 H8 . . 119.6
C8 C9 C4 . . 120.9(4)
C8 C9 H9 . . 119.6
C4 C9 H9 . . 119.6
O1 C10 O2 . . 125.3(4)
O1 C10 C2 . . 117.1(4)
O2 C10 C2 . . 117.6(4)
N2 C11 C12 . . 125.2(4)
N2 C11 H11 . . 117.4
C12 C11 H11 . . 117.4
C13 C12 C11 . . 117.9(4)
C13 C12 C20 . . 123.0(4)
C11 C12 C20 . . 119.1(4)
C12 C13 C14 . . 119.9(4)
C12 C13 H13 . . 120.1
C14 C13 H13 . . 120.1
C13 C14 C19 . . 123.2(4)
C13 C14 C15 . . 118.4(4)
C19 C14 C15 . . 118.4(4)
N2 C15 C16 . . 120.1(4)
N2 C15 C14 . . 120.5(4)
C16 C15 C14 . . 119.4(4)
C17 C16 C15 . . 120.0(5)
C17 C16 H16 . . 120.0
C15 C16 H16 . . 120.0
C16 C17 C18 . . 121.1(5)
C16 C17 H17 . . 119.4
C18 C17 H17 . . 119.4
C19 C18 C17 . . 120.3(5)
C19 C18 H18 . . 119.9
C17 C18 H18 . . 119.9
C18 C19 C14 . . 120.8(5)
C18 C19 H19 . . 119.6
C14 C19 H19 . . 119.6
O3 C20 O4 . . 125.6(4)
O3 C20 C12 . . 118.1(4)
O4 C20 C12 . . 116.2(4)
C1 N1 C5 . . 117.6(4)
C1 N1 Ag1 . . 113.6(3)
C5 N1 Ag1 . . 128.7(3)
C11 N2 C15 . . 118.1(4)
C11 N2 Ag2 . . 115.5(3)
C15 N2 Ag2 . . 125.0(3)
C10 O1 Ag2 . 1_545 134.4(3)
C10 O2 Ag1 . 1_545 117.0(3)
C20 O3 Ag2 . 1_565 115.2(3)
C20 O4 Ag1 . 1_565 133.5(3)
O2 Ag1 O4 1_565 1_545 161.54(11)
O2 Ag1 N1 1_565 . 107.52(12)
O4 Ag1 N1 1_545 . 90.23(12)
O2 Ag1 Ag2 1_565 . 88.38(8)
O4 Ag1 Ag2 1_545 . 73.44(8)
N1 Ag1 Ag2 . . 162.81(9)
O3 Ag2 O1 1_545 1_565 157.36(12)
O3 Ag2 N2 1_545 . 111.17(12)
O1 Ag2 N2 1_565 . 90.66(11)
O3 Ag2 Ag1 1_545 . 85.21(8)
O1 Ag2 Ag1 1_565 . 72.49(8)
N2 Ag2 Ag1 . . 162.51(9)
O3 Ag2 Ag2 1_545 2_666 119.91(9)
O1 Ag2 Ag2 1_565 2_666 58.54(9)
N2 Ag2 Ag2 . 2_666 100.68(9)
Ag1 Ag2 Ag2 . 2_666 74.839(19)
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
C1 N1 . 1.315(5) ?
C1 C2 . 1.410(6) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.374(6) ?
C2 C10 . 1.495(6) ?
C3 C4 . 1.404(6) ?
C3 H3 . 0.9300 ?
C4 C9 . 1.412(6) ?
C4 C5 . 1.424(6) ?
C5 N1 . 1.386(5) ?
C5 C6 . 1.416(6) ?
C6 C7 . 1.359(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.405(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.361(7) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 O1 . 1.246(5) ?
C10 O2 . 1.261(5) ?
C11 N2 . 1.310(5) ?
C11 C12 . 1.410(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.364(6) ?
C12 C20 . 1.501(6) ?
C13 C14 . 1.411(6) ?
C13 H13 . 0.9300 ?
C14 C19 . 1.416(6) ?
C14 C15 . 1.433(6) ?
C15 N2 . 1.381(5) ?
C15 C16 . 1.406(6) ?
C16 C17 . 1.363(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.407(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.355(7) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 O3 . 1.245(5) ?
C20 O4 . 1.252(5) ?
Ag1 N1 . 2.429(3) y
Ag1 O2 1_565 2.219(3) y
Ag1 O4 1_545 2.220(3) y
Ag1 Ag2 . 2.9468(6) ?
Ag2 N2 . 2.373(3) y
Ag2 O1 1_565 2.282(3) y
Ag2 O3 1_545 2.258(3) y
Ag2 Ag2 2_666 3.3099(10) ?
