#------------------------------------------------------------------------------
#$Date: 2022-09-13 10:44:33 +0300 (Tue, 13 Sep 2022) $
#$Revision: 277792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/57/8105757.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8105757
loop_
_publ_author_name
'Tong, Ling'
'Tian, Dong'
_publ_section_title
;
 The crystal structure of poly[(μ5-2,5-dicarboxy-benzoato-κ4
 O:O:O′:O′′,O′′′)silver(I)],
 C9H5AgO6
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1515/ncrs-2018-0489
_journal_volume                  234
_journal_year                    2019
_chemical_formula_sum            'C9 H5 Ag O6'
_chemical_formula_weight         317.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                79.109(2)
_cell_angle_beta                 89.864(2)
_cell_angle_gamma                78.122(2)
_cell_formula_units_Z            2
_cell_length_a                   3.7933(5)
_cell_length_b                   7.6762(11)
_cell_length_c                   15.534(2)
_cell_measurement_temperature    296(2)
_cell_volume                     434.35(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    2.331
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.833
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+0.4274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0650
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1800
_reflns_number_total             2128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0489_suppl.cif
_cod_data_source_block           a
_cod_database_code               8105757
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.800
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52766(8) 0.13914(4) 0.05272(2) 0.03197(10) Uani 1 1 d . . . . .
C1 C 0.1709(9) 0.3892(4) 0.1705(2) 0.0244(7) Uani 1 1 d . . . . .
C2 C 0.2086(8) 0.7882(4) 0.1290(2) 0.0208(6) Uani 1 1 d . . . . .
C3 C -0.3108(9) 0.8489(4) 0.4192(2) 0.0263(7) Uani 1 1 d . . . . .
C7 C -0.1749(8) 0.7321(4) 0.3548(2) 0.0223(6) Uani 1 1 d . . . . .
C8 C -0.1754(9) 0.5479(4) 0.3748(2) 0.0254(7) Uani 1 1 d . . . . .
H8 H -0.255444 0.497366 0.428542 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0558(9) 0.4400(4) 0.3140(2) 0.0262(7) Uani 1 1 d . . . . .
H9 H -0.053271 0.316402 0.327250 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0602(8) 0.5157(4) 0.2334(2) 0.0208(6) Uani 1 1 d . . . . .
C5 C 0.0663(8) 0.7005(4) 0.21293(19) 0.0200(6) Uani 1 1 d . . . . .
C6 C -0.0532(8) 0.8075(4) 0.2747(2) 0.0225(6) Uani 1 1 d . . . . .
H6 H -0.051650 0.930720 0.262117 0.027 Uiso 1 1 calc R U . . .
O1 O -0.0180(7) 0.4186(3) 0.09627(15) 0.0312(5) Uani 1 1 d . . . . .
H1 H -0.207219 0.510994 0.090397 0.037 Uiso 1 1 d R U . . .
O2 O 0.4203(7) 0.2610(3) 0.18744(16) 0.0356(6) Uani 1 1 d . . . . .
O3 O 0.4109(6) 0.6909(3) 0.08416(14) 0.0270(5) Uani 1 1 d . . . . .
O4 O 0.1181(6) 0.9585(3) 0.10780(16) 0.0298(5) Uani 1 1 d . . . . .
O5 O -0.2776(8) 1.0133(3) 0.40087(17) 0.0443(7) Uani 1 1 d . . . . .
H5 H -0.357308 1.083293 0.441585 0.053 Uiso 1 1 d R U . . .
O6 O -0.4527(8) 0.7827(3) 0.48714(16) 0.0392(6) Uani 1 1 d . . . . .
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'
Ag Ag -0.8971 1.1015 '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'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Ag1 O4 132.96(9) 2_665 1_545
O3 Ag1 O4 108.75(8) 2_665 1_645
O4 Ag1 O4 104.86(8) 1_545 1_645
O3 Ag1 O2 124.95(8) 2_665 .
O4 Ag1 O2 84.62(8) 1_545 .
O4 Ag1 O2 92.47(8) 1_645 .
O3 Ag1 Ag1 82.10(6) 2_665 2_655
O4 Ag1 Ag1 67.00(6) 1_545 2_655
O4 Ag1 Ag1 88.10(6) 1_645 2_655
O2 Ag1 Ag1 150.69(6) . 2_655
O2 C1 O1 119.9(3) . .
O2 C1 C4 121.7(3) . .
O1 C1 C4 118.3(3) . .
O3 C2 O4 123.5(3) . .
O3 C2 C5 119.6(3) . .
O4 C2 C5 116.9(3) . .
O6 C3 O5 123.6(3) . .
O6 C3 C7 119.3(3) . .
O5 C3 C7 117.1(3) . .
C8 C7 C6 120.3(3) . .
C8 C7 C3 119.6(3) . .
C6 C7 C3 120.1(3) . .
C9 C8 C7 119.5(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C4 120.3(3) . .
C8 C9 H9 119.9 . .
C4 C9 H9 119.9 . .
C9 C4 C5 120.7(3) . .
C9 C4 C1 116.3(3) . .
C5 C4 C1 122.9(3) . .
C6 C5 C4 118.5(3) . .
C6 C5 C2 118.3(3) . .
C4 C5 C2 123.2(3) . .
C7 C6 C5 120.7(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C1 O1 H1 114.4 . .
C1 O2 Ag1 106.3(2) . .
C2 O3 Ag1 109.64(19) . 2_665
C2 O4 Ag1 122.4(2) . 1_565
C2 O4 Ag1 127.4(2) . 1_465
Ag1 O4 Ag1 104.86(8) 1_565 1_465
C3 O5 H5 116.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O3 2.313(2) 2_665
Ag1 O4 2.345(2) 1_545
Ag1 O4 2.440(2) 1_645
Ag1 O2 2.449(2) .
Ag1 Ag1 2.9661(6) 2_655
C1 O2 1.205(4) .
C1 O1 1.316(4) .
C1 C4 1.504(4) .
C2 O3 1.260(4) .
C2 O4 1.261(4) .
C2 C5 1.503(4) .
C3 O6 1.253(4) .
C3 O5 1.272(4) .
C3 C7 1.489(4) .
C7 C8 1.389(4) .
C7 C6 1.390(4) .
C8 C9 1.387(4) .
C8 H8 0.9300 .
C9 C4 1.388(4) .
C9 H9 0.9300 .
C4 C5 1.399(4) .
C5 C6 1.394(4) .
C6 H6 0.9300 .
O1 H1 0.8905 .
O5 H5 0.9172 .
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
_geom_hbond_site_symmetry_A
O1 H1 O3 0.89 1.77 2.662(3) 177.1 1_455
O5 H5 O6 0.92 1.71 2.625(3) 174.4 2_476
