#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:38:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179590 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/55/4505553.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_4505553
loop_
_publ_author_name
'Li, Bo'
'Zang, Shuang-Quan'
'Ji, Can'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 Syntheses, Structures, and Properties of Silver--Organic Frameworks
 Constructed with
 1,1′-Biphenyl-2,2′,6,6′-tetracarboxylic Acid
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1443
_journal_paper_doi               10.1021/cg2015447
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         ' C12 H10 Ag N2, 0.5(C16 H8 O8), 2(H2 O)'
_chemical_formula_sum            'C20 H18 Ag N2 O6'
_chemical_formula_weight         490.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.927(5)
_cell_length_b                   14.592(3)
_cell_length_c                   13.588(3)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.1292
_cell_measurement_theta_min      1.6983
_cell_volume                     4014.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.8508
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0982P)²+12.1175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2178
_reflns_number_gt                2558
_reflns_number_total             3528
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2015447_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value ' Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      ' C 2/c '
_cod_database_code               4505553
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'
'-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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O2W O 0.5000 0.2321(9) 0.2500 0.174(7) Uani 1 2 d S
H2WA H 0.4876 0.1948 0.2840 0.261 Uiso 1 1 d R
O3W O 0.4859(6) 0.4788(8) 0.5797(9) 0.160(5) Uani 1 1 d .
H3WD H 0.4686 0.4280 0.5829 0.192 Uiso 1 1 d R
H3WA H 0.4895 0.5065 0.6261 0.240 Uiso 1 1 d R
O4 O 0.4285(3) 0.3109(5) 0.5925(5) 0.0683(18) Uani 1 1 d .
Ag1 Ag 0.29508(4) 0.34335(6) 0.51160(5) 0.0656(4) Uani 1 1 d .
N1 N 0.2865(4) 0.3647(5) 0.3487(5) 0.055(2) Uani 1 1 d .
N2 N 0.2993(4) 0.3574(5) -0.3279(6) 0.057(2) Uani 1 1 d .
O1 O 0.5977(4) -0.1014(5) 0.7913(8) 0.095(3) Uani 1 1 d .
O2 O 0.6279(3) 0.0179(5) 0.9038(6) 0.0703(19) Uani 1 1 d .
H2A H 0.6228 0.0736 0.8980 0.106 Uiso 1 1 calc R
O3 O 0.3724(3) 0.1869(4) 0.5932(5) 0.0597(16) Uani 1 1 d .
O1W O 0.5000 0.4141(10) 0.2500 0.160(7) Uani 1 2 d S
H1WA H 0.5058 0.3632 0.3031 0.240 Uiso 1 1 d R
C1 C 0.3411(5) 0.3822(9) 0.3396(8) 0.077(3) Uani 1 1 d .
H1 H 0.3813 0.3855 0.4045 0.092 Uiso 1 1 calc R
C2 C 0.3408(5) 0.3957(10) 0.2394(8) 0.089(4) Uani 1 1 d .
H2 H 0.3800 0.4071 0.2371 0.106 Uiso 1 1 calc R
C3 C 0.2813(5) 0.3921(8) 0.1413(7) 0.071(3) Uani 1 1 d .
C4 C 0.2262(5) 0.3741(8) 0.1525(7) 0.069(3) Uani 1 1 d .
H4 H 0.1854 0.3691 0.0891 0.083 Uiso 1 1 calc R
C5 C 0.2298(4) 0.3634(7) 0.2552(7) 0.058(2) Uani 1 1 d .
H5 H 0.1909 0.3549 0.2596 0.070 Uiso 1 1 calc R
C6 C 0.2775(7) 0.4073(11) 0.0285(9) 0.118(6) Uani 1 1 d .
H6 H 0.2465 0.4471 -0.0231 0.142 Uiso 1 1 calc R
C7 C 0.3208(7) 0.3611(11) 0.0047(9) 0.120(6) Uani 1 1 d .
H7 H 0.3551 0.3276 0.0597 0.144 Uiso 1 1 calc R
C8 C 0.3122(5) 0.3648(7) -0.1125(7) 0.066(3) Uani 1 1 d .
C9 C 0.3663(5) 0.3553(8) -0.1304(8) 0.075(3) Uani 1 1 d .
H9 H 0.4084 0.3510 -0.0700 0.091 Uiso 1 1 calc R
C10 C 0.3583(5) 0.3522(7) -0.2359(7) 0.066(3) Uani 1 1 d .
H10 H 0.3958 0.3460 -0.2452 0.079 Uiso 1 1 calc R
C11 C 0.2466(5) 0.3683(7) -0.3115(7) 0.064(3) Uani 1 1 d .
H11 H 0.2051 0.3724 -0.3733 0.077 Uiso 1 1 calc R
C12 C 0.2512(5) 0.3736(8) -0.2075(8) 0.073(3) Uani 1 1 d .
H12 H 0.2134 0.3832 -0.2001 0.087 Uiso 1 1 calc R
C13 C 0.5466(5) 0.1056(8) 0.5355(8) 0.065(3) Uani 1 1 d .
H13 H 0.5591 0.1065 0.4797 0.078 Uiso 1 1 calc R
C14 C 0.4999(4) 0.1669(7) 0.5325(7) 0.058(2) Uani 1 1 d .
H14 H 0.4815 0.2091 0.4746 0.069 Uiso 1 1 calc R
C15 C 0.4798(4) 0.1668(6) 0.6147(6) 0.0431(19) Uani 1 1 d .
C16 C 0.5097(3) 0.1049(5) 0.7039(6) 0.0384(18) Uani 1 1 d .
C17 C 0.5586(4) 0.0449(6) 0.7090(7) 0.049(2) Uani 1 1 d .
C18 C 0.5746(4) 0.0429(7) 0.6215(8) 0.057(2) Uani 1 1 d .
H18 H 0.6042 -0.0007 0.6212 0.069 Uiso 1 1 calc R
C19 C 0.5963(5) -0.0195(7) 0.8064(9) 0.063(3) Uani 1 1 d .
C20 C 0.4241(4) 0.2276(7) 0.6013(6) 0.048(2) 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'
H H 0.0000 0.0000 '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'
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'
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
H3WD O3W H3WA 108.1 . .
N2 Ag1 N1 166.0(3) 1_556 .
N2 Ag1 Ag1 84.6(2) 1_556 7_556
N1 Ag1 Ag1 105.5(2) . 7_556
C5 N1 C1 117.0(7) . .
C5 N1 Ag1 124.0(6) . .
C1 N1 Ag1 119.0(6) . .
C11 N2 C10 116.4(7) . .
C11 N2 Ag1 124.5(6) . 1_554
C10 N2 Ag1 119.0(6) . 1_554
C19 O2 H2A 109.5 . .
N1 C1 C2 123.2(9) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.5(10) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 116.3(9) . .
C4 C3 C6 121.7(9) . .
C2 C3 C6 122.0(10) . .
C3 C4 C5 121.2(9) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
N1 C5 C4 122.7(9) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C7 C6 C3 117.8(10) . .
C7 C6 H6 121.1 . .
C3 C6 H6 121.1 . .
C6 C7 C8 118.9(10) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
C9 C8 C12 116.2(8) . .
C9 C8 C7 119.9(9) . .
C12 C8 C7 123.9(9) . .
C10 C9 C8 120.1(9) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
N2 C10 C9 123.9(9) . .
N2 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N2 C11 C12 122.7(8) . .
N2 C11 H11 118.7 . .
C12 C11 H11 118.7 . .
C11 C12 C8 120.6(9) . .
C11 C12 H12 119.7 . .
C8 C12 H12 119.7 . .
C14 C13 C18 120.1(8) . .
C14 C13 H13 120.0 . .
C18 C13 H13 120.0 . .
C13 C14 C15 121.2(9) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C14 C15 C16 118.8(8) . .
C14 C15 C20 119.1(8) . .
C16 C15 C20 121.9(7) . .
C17 C16 C15 119.9(7) . .
C17 C16 C16 119.9(7) . 2_656
C15 C16 C16 120.1(6) . 2_656
C16 C17 C18 119.7(8) . .
C16 C17 C19 123.0(8) . .
C18 C17 C19 117.3(8) . .
C13 C18 C17 120.0(9) . .
C13 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
O1 C19 O2 122.8(10) . .
O1 C19 C17 120.7(10) . .
O2 C19 C17 116.5(9) . .
O4 C20 O3 124.3(8) . .
O4 C20 C15 119.6(8) . .
O3 C20 C15 116.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2W H2WA 0.8449 .
O3W H3WD 0.8501 .
O3W H3WA 0.7200 .
O4 C20 1.230(10) .
Ag1 N2 2.147(7) 1_556
Ag1 N1 2.152(7) .
Ag1 Ag1 3.3440(18) 7_556
N1 C5 1.324(11) .
N1 C1 1.339(12) .
N2 C11 1.338(11) .
N2 C10 1.346(11) .
N2 Ag1 2.147(7) 1_554
O1 C19 1.216(12) .
O2 C19 1.295(12) .
O2 H2A 0.8200 .
O3 C20 1.283(10) .
O1W H1WA 1.0000 .
C1 C2 1.372(13) .
C1 H1 0.9300 .
C2 C3 1.391(14) .
C2 H2 0.9300 .
C3 C4 1.368(14) .
C3 C6 1.511(13) .
C4 C5 1.367(12) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.358(16) .
C6 H6 0.9300 .
C7 C8 1.512(13) .
C7 H7 0.9300 .
C8 C9 1.379(14) .
C8 C12 1.394(13) .
C9 C10 1.358(12) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.369(12) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.381(13) .
C13 C18 1.383(14) .
C13 H13 0.9300 .
C14 C15 1.392(11) .
C14 H14 0.9300 .
C15 C16 1.405(11) .
C15 C20 1.495(11) .
C16 C17 1.399(11) .
C16 C16 1.512(15) 2_656
C17 C18 1.399(12) .
C17 C19 1.520(13) .
C18 H18 0.9300 .
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
O1W H1WA O2W 1.00 2.03 2.66(2) 118.7 .
O2W H2WA O1 0.84 2.20 2.791(12) 126.7 5_656
O3W H3WD O4 0.85 1.97 2.825(12) 179.1 .
O3W H3WA O1W 0.72 1.96 2.683(15) 178.0 5_666
O2 H2A O3 0.82 1.66 2.466(9) 168.6 2_656
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Ag1 N1 C5 -87.0(14) 1_556 .
Ag1 Ag1 N1 C5 47.8(8) 7_556 .
N2 Ag1 N1 C1 91.7(13) 1_556 .
Ag1 Ag1 N1 C1 -133.5(8) 7_556 .
C5 N1 C1 C2 -2.1(18) . .
Ag1 N1 C1 C2 179.1(10) . .
N1 C1 C2 C3 1(2) . .
C1 C2 C3 C4 -0.6(19) . .
C1 C2 C3 C6 179.3(13) . .
C2 C3 C4 C5 2.0(18) . .
C6 C3 C4 C5 -177.8(11) . .
C1 N1 C5 C4 3.6(15) . .
Ag1 N1 C5 C4 -177.7(7) . .
C3 C4 C5 N1 -3.7(17) . .
C4 C3 C6 C7 -131.9(16) . .
C2 C3 C6 C7 48(2) . .
C3 C6 C7 C8 171.7(12) . .
C6 C7 C8 C9 151.8(15) . .
C6 C7 C8 C12 -31(2) . .
C12 C8 C9 C10 -2.0(17) . .
C7 C8 C9 C10 175.4(12) . .
C11 N2 C10 C9 1.4(16) . .
Ag1 N2 C10 C9 -176.4(9) 1_554 .
C8 C9 C10 N2 -0.3(18) . .
C10 N2 C11 C12 -0.2(15) . .
Ag1 N2 C11 C12 177.5(8) 1_554 .
N2 C11 C12 C8 -2.1(17) . .
C9 C8 C12 C11 3.1(17) . .
C7 C8 C12 C11 -174.1(12) . .
C18 C13 C14 C15 -0.4(14) . .
C13 C14 C15 C16 2.2(13) . .
C13 C14 C15 C20 -173.5(8) . .
C14 C15 C16 C17 0.0(11) . .
C20 C15 C16 C17 175.6(7) . .
C14 C15 C16 C16 178.3(7) . 2_656
C20 C15 C16 C16 -6.1(11) . 2_656
C15 C16 C17 C18 -4.0(12) . .
C16 C16 C17 C18 177.7(7) 2_656 .
C15 C16 C17 C19 175.9(8) . .
C16 C16 C17 C19 -2.4(12) 2_656 .
C14 C13 C18 C17 -3.7(13) . .
C16 C17 C18 C13 5.9(12) . .
C19 C17 C18 C13 -174.0(8) . .
C16 C17 C19 O1 125.0(10) . .
C18 C17 C19 O1 -55.1(12) . .
C16 C17 C19 O2 -57.3(12) . .
C18 C17 C19 O2 122.6(9) . .
C14 C15 C20 O4 -58.9(11) . .
C16 C15 C20 O4 125.5(9) . .
C14 C15 C20 O3 117.1(9) . .
C16 C15 C20 O3 -58.5(10) . .
