#------------------------------------------------------------------------------
#$Date: 2018-01-17 08:30:38 +0200 (Wed, 17 Jan 2018) $
#$Revision: 205319 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/09/2020930.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_2020930
loop_
_publ_author_name
'Chen, Jing-Min'
'Zhou, Qian-Kun'
'Hou, Yi-Xuan'
'Liu, Dong'
_publ_section_title
;
 Construction and photocatalytic properties of two metal-mediated
 coordination polymers based on benzene-1,3,5-tricarboxylic acid and
 trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene
;
_journal_coeditor_code           QS3065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1017
_journal_page_last               1023
_journal_paper_doi               10.1107/S2053229617013444
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ag (C9 H5 O6) (C12 H10 N2)]'
_chemical_formula_moiety         'C21 H15 Ag N2 O6'
_chemical_formula_sum            'C21 H15 Ag N2 O6'
_chemical_formula_weight         499.22
_chemical_name_systematic
catena-Poly[[(3,5-dicarboxybenzene-1-carboxylato-κO¹)silver(I)]-μ-trans-1-(pyridin-3-yl)-2-(pyridin-4-yl)ethene-κ²N:N']
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4981(17)
_cell_length_b                   17.669(4)
_cell_length_c                   12.658(3)
_cell_measurement_reflns_used    33713
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.052
_cell_volume                     1866.0(7)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33713
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         2.829
_exptl_absorpt_coefficient_mu    1.124
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.353
_refine_diff_density_min         -1.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+1.3733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                3868
_reflns_number_total             4283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qs3065sup1.cif
_cod_data_source_block           I
_cod_database_code               2020930
_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   0.868
_shelx_estimated_absorpt_t_max   0.915
loop_
_space_group_symop_operation_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_occupancy
Ag Ag1 0.69242(2) 0.51125(2) 0.34059(2) 0.03833(7) Uani d 1
N N1 0.8462(2) 0.55750(9) 0.49490(13) 0.0292(3) Uani d 1
N N2 0.7333(2) 0.54826(11) 1.17663(14) 0.0396(4) Uani d 1
O O1 0.4231(2) 0.59315(10) 0.30877(13) 0.0457(4) Uani d 1
O O2 0.30027(18) 0.66664(9) 0.41052(11) 0.0369(3) Uani d 1
H H2 0.3415 0.6367 0.4584 0.055 Uiso calc 1
O O3 -0.06608(17) 0.90519(8) 0.08239(10) 0.0298(3) Uani d 1
O O4 -0.03971(19) 0.87945(9) 0.25531(11) 0.0368(3) Uani d 1
O O5 0.4297(2) 0.67765(10) -0.06143(12) 0.0429(4) Uani d 1
H H5 0.4512 0.6738 -0.1225 0.064 Uiso calc 1
O O6 0.2343(2) 0.75224(11) -0.14626(12) 0.0507(4) Uani d 1
C C1 0.9646(2) 0.60664(12) 0.49016(16) 0.0315(4) Uani d 1
H H1 0.9877 0.6187 0.4224 0.038 Uiso calc 1
C C2 1.0544(2) 0.64051(13) 0.58011(17) 0.0347(4) Uani d 1
H H2A 1.1363 0.6749 0.5732 0.042 Uiso calc 1
C C3 1.0224(2) 0.62323(13) 0.68003(17) 0.0355(4) Uani d 1
H H3 1.0832 0.6452 0.7423 0.043 Uiso calc 1
C C4 0.8991(2) 0.57287(12) 0.68796(15) 0.0301(4) Uani d 1
C C5 0.8154(2) 0.54115(11) 0.59242(15) 0.0283(4) Uani d 1
H H5A 0.7330 0.5065 0.5968 0.034 Uiso calc 1
C C6 0.8480(3) 0.55460(12) 0.78932(16) 0.0343(4) Uani d 1
H H6 0.7839 0.5114 0.7904 0.041 Uiso calc 1
C C7 0.8850(3) 0.59412(13) 0.87951(17) 0.0374(5) Uani d 1
H H7 0.9524 0.6363 0.8790 0.045 Uiso calc 1
C C8 0.8297(3) 0.57777(12) 0.98015(16) 0.0347(4) Uani d 1
C C9 0.8579(4) 0.62780(17) 1.0650(2) 0.0633(9) Uani d 1
H H9 0.9123 0.6734 1.0583 0.076 Uiso calc 1
C C10 0.8072(4) 0.61179(18) 1.1597(2) 0.0635(9) Uani d 1
H H10 0.8260 0.6479 1.2152 0.076 Uiso calc 1
C C11 0.7022(5) 0.50112(15) 1.0938(2) 0.0619(9) Uani d 1
H H11 0.6456 0.4565 1.1021 0.074 Uiso calc 1
C C12 0.7474(5) 0.51355(15) 0.9969(2) 0.0619(9) Uani d 1
H H12 0.7218 0.4777 0.9414 0.074 Uiso calc 1
C C13 0.2722(2) 0.69797(10) 0.22736(14) 0.0248(4) Uani d 1
C C14 0.1633(2) 0.75485(10) 0.23823(14) 0.0244(3) Uani d 1
H H14 0.1315 0.7621 0.3047 0.029 Uiso calc 1
C C15 0.1009(2) 0.80133(10) 0.15102(14) 0.0225(3) Uani d 1
C C16 0.1489(2) 0.78953(10) 0.05301(14) 0.0238(3) Uani d 1
H H16 0.1072 0.8203 -0.0063 0.029 Uiso calc 1
C C17 0.2580(2) 0.73257(10) 0.04198(14) 0.0248(4) Uani d 1
C C18 0.3207(2) 0.68716(11) 0.12920(15) 0.0269(4) Uani d 1
H H18 0.3956 0.6492 0.1222 0.032 Uiso calc 1
C C19 0.3409(2) 0.64724(11) 0.31878(15) 0.0279(4) Uani d 1
C C20 -0.0105(2) 0.86569(10) 0.16465(14) 0.0234(3) Uani d 1
C C21 0.3045(2) 0.72263(11) -0.06527(15) 0.0300(4) Uani d 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
N2 Ag1 N1 1_554 . 121.18(7)
N2 Ag1 O3 1_554 2_545 137.73(6)
N1 Ag1 O3 . 2_545 98.97(5)
N2 Ag1 O1 1_554 . 88.95(7)
N1 Ag1 O1 . . 105.63(6)
O3 Ag1 O1 2_545 . 92.67(5)
C1 N1 C5 . . 117.42(17)
C1 N1 Ag1 . . 120.41(13)
C5 N1 Ag1 . . 122.01(13)
C10 N2 C11 . . 115.7(2)
C10 N2 Ag1 . 1_556 123.61(15)
C11 N2 Ag1 . 1_556 120.05(16)
C19 O1 Ag1 . . 155.62(16)
C19 O2 H2 . . 109.5
C20 O3 Ag1 . 2 102.54(11)
C21 O5 H5 . . 109.5
N1 C1 C2 . . 123.13(18)
N1 C1 H1 . . 118.4
C2 C1 H1 . . 118.4
C3 C2 C1 . . 119.1(2)
C3 C2 H2A . . 120.5
C1 C2 H2A . . 120.5
C2 C3 C4 . . 119.36(19)
C2 C3 H3 . . 120.3
C4 C3 H3 . . 120.3
C3 C4 C5 . . 117.38(18)
C3 C4 C6 . . 123.74(19)
C5 C4 C6 . . 118.81(18)
N1 C5 C4 . . 123.60(19)
N1 C5 H5A . . 118.2
C4 C5 H5A . . 118.2
C7 C6 C4 . . 125.2(2)
C7 C6 H6 . . 117.4
C4 C6 H6 . . 117.4
C6 C7 C8 . . 125.6(2)
C6 C7 H7 . . 117.2
C8 C7 H7 . . 117.2
C12 C8 C9 . . 115.4(2)
C12 C8 C7 . . 123.6(2)
C9 C8 C7 . . 120.9(2)
C8 C9 C10 . . 120.7(2)
C8 C9 H9 . . 119.7
C10 C9 H9 . . 119.7
N2 C10 C9 . . 123.5(2)
N2 C10 H10 . . 118.3
C9 C10 H10 . . 118.3
N2 C11 C12 . . 124.0(2)
N2 C11 H11 . . 118.0
C12 C11 H11 . . 118.0
C8 C12 C11 . . 120.6(2)
C8 C12 H12 . . 119.7
C11 C12 H12 . . 119.7
C14 C13 C18 . . 120.14(17)
C14 C13 C19 . . 121.81(16)
C18 C13 C19 . . 118.05(17)
C13 C14 C15 . . 120.43(16)
C13 C14 H14 . . 119.8
C15 C14 H14 . . 119.8
C16 C15 C14 . . 118.97(16)
C16 C15 C20 . . 120.68(16)
C14 C15 C20 . . 120.29(15)
C17 C16 C15 . . 120.67(16)
C17 C16 H16 . . 119.7
C15 C16 H16 . . 119.7
C18 C17 C16 . . 120.04(16)
C18 C17 C21 . . 121.81(17)
C16 C17 C21 . . 118.15(17)
C17 C18 C13 . . 119.75(17)
C17 C18 H18 . . 120.1
C13 C18 H18 . . 120.1
O1 C19 O2 . . 123.58(18)
O1 C19 C13 . . 122.98(18)
O2 C19 C13 . . 113.43(16)
O4 C20 O3 . . 122.81(17)
O4 C20 C15 . . 119.47(16)
O3 C20 C15 . . 117.67(15)
O6 C21 O5 . . 123.95(18)
O6 C21 C17 . . 123.25(19)
O5 C21 C17 . . 112.79(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N2 1_554 2.2649(18)
Ag1 N1 . 2.2848(18)
Ag1 O3 2_545 2.4522(14)
Ag1 O1 . 2.6729(16)
N1 C1 . 1.339(3)
N1 C5 . 1.341(2)
N2 C10 . 1.323(3)
N2 C11 . 1.325(3)
N2 Ag1 1_556 2.2650(18)
O1 C19 . 1.205(3)
O2 C19 . 1.318(2)
O2 H2 . 0.8300
O3 C20 . 1.268(2)
O3 Ag1 2 2.4522(14)
O4 C20 . 1.243(2)
O5 C21 . 1.321(3)
O5 H5 . 0.8300
O6 C21 . 1.204(3)
C1 C2 . 1.381(3)
C1 H1 . 0.9400
C2 C3 . 1.378(3)
C2 H2A . 0.9400
C3 C4 . 1.393(3)
C3 H3 . 0.9400
C4 C5 . 1.399(3)
C4 C6 . 1.466(3)
C5 H5A . 0.9400
C6 C7 . 1.324(3)
C6 H6 . 0.9400
C7 C8 . 1.468(3)
C7 H7 . 0.9400
C8 C12 . 1.370(3)
C8 C9 . 1.376(3)
C9 C10 . 1.378(3)
C9 H9 . 0.9400
C10 H10 . 0.9400
C11 C12 . 1.372(4)
C11 H11 . 0.9400
C12 H12 . 0.9400
C13 C14 . 1.390(3)
C13 C18 . 1.394(2)
C13 C19 . 1.492(3)
C14 C15 . 1.397(2)
C14 H14 . 0.9400
C15 C16 . 1.393(2)
C15 C20 . 1.510(2)
C16 C17 . 1.393(3)
C16 H16 . 0.9400
C17 C18 . 1.387(3)
C17 C21 . 1.495(2)
C18 H18 . 0.9400
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
O2 H2 O3 4_676 0.83 1.78 2.587(2) 164.7
O5 H5 O4 4_675 0.83 1.82 2.588(2) 152.1

_cod_database_fobs_code 2020930
