#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018163.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_2018163
loop_
_publ_author_name
'Wang, Feng-Yan'
'Jiang, Xue-Bing'
'Tan, Xue-Jie'
'Xing, Dian-Xiang'
_publ_section_title
;
 A two-dimensional undulating AgI coordination polymer constructed of
 Ag---C and Ag---O bonds:
 poly[[[μ₃-(5,6-η):κO²:κO²-(+-)-(1S,2S,3R,4R)-3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylato]silver(I)]
 monohydrate]
;
_journal_coeditor_code           WQ3003
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m218
_journal_page_last               m220
_journal_paper_doi               10.1107/S0108270111019421
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ag (C8 H7 O5)] , H2 O'
_chemical_formula_moiety         'C8 H7 Ag O5, H2 O'
_chemical_formula_sum            'C8 H9 Ag O6'
_chemical_formula_weight         309.02
_chemical_name_systematic
;
poly[[[μ₃-(5,6-η):κO²:κO²-(+-)-
(1S,2S,3R,4R)-3-carboxy-7-
oxabicyclo[2.2.1]hept-5-ene-2-carboxylato]silver(I)] monohydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.280(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.885(2)
_cell_length_b                   7.0011(15)
_cell_length_c                   12.746(3)
_cell_measurement_reflns_used    380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.46
_cell_volume                     875.0(3)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4990
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.310
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.947
_refine_ls_extinction_coef       0.0130(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1995
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0295
_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)+(0.0475P)²+0.2021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1868
_reflns_number_total             1995
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3003.cif
_cod_data_source_block           I
_cod_original_cell_volume        874.9(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               2018163
_cod_database_fobs_code          2018163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.42686(2) 0.47589(3) 0.859527(16) 0.02830(13) Uani d . 1 1 . .
O O1 0.26789(17) 0.2554(3) 0.68466(14) 0.0245(4) Uani d . 1 1 . .
O O2 0.2957(2) -0.1098(3) 0.54062(16) 0.0330(5) Uani d . 1 1 . .
O O3 0.3032(3) 0.0244(3) 0.38335(18) 0.0323(5) Uani d . 1 1 . .
H H7 0.2515 -0.0729 0.3615 0.078(16) Uiso d R 1 1 . .
O O4 0.0788(2) 0.4234(3) 0.37832(18) 0.0366(5) Uani d . 1 1 . .
O O5 0.06616(19) 0.1838(3) 0.48871(15) 0.0284(4) Uani d . 1 1 . .
C C1 0.2524(3) 0.4381(4) 0.6326(2) 0.0232(5) Uani d . 1 1 . .
H H1 0.1729 0.4954 0.6443 0.037(11) Uiso d R 1 1 . .
C C2 0.2635(2) 0.3839(3) 0.5156(2) 0.0192(5) Uani d . 1 1 . .
C C3 0.3691(3) 0.2182(4) 0.5327(2) 0.0208(5) Uani d . 1 1 . .
C C4 0.4006(3) 0.2119(4) 0.6552(2) 0.0221(5) Uani d . 1 1 . .
C C5 0.4791(3) 0.3919(4) 0.6885(2) 0.0240(5) Uani d . 1 1 . .
C C6 0.3867(3) 0.5341(4) 0.6741(2) 0.0227(5) Uani d . 1 1 . .
C C7 0.1258(3) 0.3281(3) 0.45580(19) 0.0210(5) Uani d . 1 1 . .
C C8 0.3176(3) 0.0280(4) 0.4884(2) 0.0233(6) Uani d . 1 1 . .
O O6 0.3323(2) 0.2410(3) 0.19795(17) 0.0380(5) Uani d . 1 1 . .
H H8 0.3522 0.2190 0.1316 0.006(5) Uiso d PRU 0.84(4) 1 A 1
H H9 0.3279 0.1862 0.2552 0.007(5) Uiso d PRU 0.84(4) 1 A 1
H H8A 0.3685 0.1253 0.1709 0.007(5) Uiso d PRU 0.16(4) 1 A 2
H H9A 0.2596 0.1960 0.1853 0.007(5) Uiso d PRU 0.16(4) 1 A 2
H H2 0.304(3) 0.484(4) 0.486(3) 0.023(9) Uiso d . 1 1 . .
H H3 0.443(3) 0.243(5) 0.501(2) 0.025(7) Uiso d . 1 1 . .
H H4 0.434(3) 0.100(4) 0.688(2) 0.013(6) Uiso d . 1 1 . .
H H5 0.570(3) 0.404(4) 0.695(2) 0.024(7) Uiso d . 1 1 . .
H H6 0.398(3) 0.665(5) 0.669(2) 0.027(8) Uiso 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'
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
O5 Ag1 C5 4_666 . 110.88(8) y
O5 Ag1 C6 4_666 . 143.47(8) y
C5 Ag1 C6 . . 32.91(9) y
O5 Ag1 O5 4_666 2_556 76.45(7) y
C5 Ag1 O5 . 2_556 153.66(8) y
C6 Ag1 O5 . 2_556 132.53(8) y
O5 Ag1 O2 4_666 2_556 90.23(7) y
C5 Ag1 O2 . 2_556 130.65(8) y
C6 Ag1 O2 . 2_556 117.07(8) y
O5 Ag1 O2 2_556 2_556 72.76(6) y
O5 Ag1 O1 4_666 2_556 146.34(6) y
C5 Ag1 O1 . 2_556 102.47(8) y
C6 Ag1 O1 . 2_556 69.58(8) y
O5 Ag1 O1 2_556 2_556 71.55(6) y
O2 Ag1 O1 2_556 2_556 70.70(6) y
C1 O1 C4 . . 96.61(17) ?
C1 O1 Ag1 . 2_546 120.41(14) y
C4 O1 Ag1 . 2_546 115.61(14) y
C8 O2 Ag1 . 2_546 106.90(17) y
C8 O3 H7 . . 108.6 ?
C7 O5 Ag1 . 4_565 114.34(16) y
C7 O5 Ag1 . 2_546 141.10(17) y
Ag1 O5 Ag1 4_565 2_546 103.55(7) y
O1 C1 C6 . . 101.2(2) ?
O1 C1 C2 . . 102.05(19) ?
C6 C1 C2 . . 106.0(2) ?
O1 C1 H1 . . 111.1 ?
C6 C1 H1 . . 118.8 ?
C2 C1 H1 . . 115.5 ?
C7 C2 C1 . . 112.0(2) ?
C7 C2 C3 . . 114.8(2) ?
C1 C2 C3 . . 100.11(19) ?
C7 C2 H2 . . 114(2) ?
C1 C2 H2 . . 107(2) ?
C3 C2 H2 . . 108(2) ?
C8 C3 C4 . . 111.5(2) ?
C8 C3 C2 . . 114.6(2) ?
C4 C3 C2 . . 101.92(19) ?
C8 C3 H3 . . 105(2) ?
C4 C3 H3 . . 112.9(19) ?
C2 C3 H3 . . 111(2) ?
O1 C4 C5 . . 101.68(19) ?
O1 C4 C3 . . 100.51(19) ?
C5 C4 C3 . . 106.8(2) ?
O1 C4 H4 . . 109.8(16) ?
C5 C4 H4 . . 115.9(17) ?
C3 C4 H4 . . 119.6(18) ?
C6 C5 C4 . . 105.2(2) ?
C6 C5 Ag1 . . 73.70(16) y
C4 C5 Ag1 . . 107.46(16) y
C6 C5 H5 . . 127(2) ?
C4 C5 H5 . . 125(2) ?
Ag1 C5 H5 . . 103(2) ?
C5 C6 C1 . . 105.5(2) ?
C5 C6 Ag1 . . 73.39(16) y
C1 C6 Ag1 . . 107.33(17) y
C5 C6 H6 . . 130.8(19) ?
C1 C6 H6 . . 121.5(19) ?
Ag1 C6 H6 . . 103.1(19) ?
O4 C7 O5 . . 123.6(2) ?
O4 C7 C2 . . 118.9(2) ?
O5 C7 C2 . . 117.5(2) ?
O2 C8 O3 . . 122.5(3) ?
O2 C8 C3 . . 125.1(3) ?
O3 C8 C3 . . 112.4(2) ?
H8 O6 H9 . . 141.6 ?
H8 O6 H8A . . 52.4 ?
H9 O6 H8A . . 89.3 ?
H8 O6 H9A . . 92.4 ?
H9 O6 H9A . . 81.1 ?
H8A O6 H9A . . 87.7 ?
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 O5 4_666 2.2985(19) y
Ag1 C5 . 2.377(3) y
Ag1 C6 . 2.381(3) y
Ag1 O5 2_556 2.4149(19) y
Ag1 O2 2_556 2.744(2) y
Ag1 O1 2_556 2.7529(18) y
O1 C1 . 1.440(3) ?
O1 C4 . 1.442(3) ?
O1 Ag1 2_546 2.7529(18) ?
O2 C8 . 1.207(3) ?
O2 Ag1 2_546 2.744(2) ?
O3 C8 . 1.329(4) ?
O3 H7 . 0.8760 ?
O4 C7 . 1.233(3) ?
O5 C7 . 1.268(3) ?
O5 Ag1 4_565 2.2985(19) ?
O5 Ag1 2_546 2.4149(19) ?
C1 C6 . 1.522(4) ?
C1 C2 . 1.556(4) ?
C1 H1 . 0.9107 ?
C2 C7 . 1.525(3) ?
C2 C3 . 1.557(3) ?
C2 H2 . 0.91(3) ?
C3 C8 . 1.509(3) ?
C3 C4 . 1.554(3) ?
C3 H3 . 0.90(3) ?
C4 C5 . 1.512(4) ?
C4 H4 . 0.93(3) ?
C5 C6 . 1.348(4) ?
C5 H5 . 0.90(3) ?
C6 H6 . 0.93(3) ?
O6 H8 . 0.9060 ?
O6 H9 . 0.8300 ?
O6 H8A . 0.9670 ?
O6 H9A . 0.7824 ?
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
O3 H7 O6 2_545 0.88 1.67 2.540(3) 170.2
C6 H6 O2 1_565 0.93(3) 2.40(3) 3.087(3) 130(2)
C1 H1 O4 3_566 0.91 2.53 3.400(4) 159.3
