#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:01:11 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179551 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/20/4502062.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_4502062
loop_
_publ_author_name
'Sun, Di'
'Xu, Hao-Ran'
'Yang, Cheng-Feng'
'Wei, Zhan-Hua'
'Zhang, Na'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Encapsulated Diverse Water Aggregates in Two
 Ag(I)/4,4′-Bipyridine/Dicarboxylate Hosts: 1D Water Tape and Chain
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4642
_journal_paper_doi               10.1021/cg100927k
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C10 H8 Ag N2, 0.5(C6 H8 O4), 3(H2 O) '
_chemical_formula_sum            'C13 H18 Ag N2 O5'
_chemical_formula_weight         390.16
_chemical_name_systematic
; 
 ? 
;
_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                116.097(2)
_cell_angle_beta                 93.149(2)
_cell_angle_gamma                110.295(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8756(6)
_cell_length_b                   10.7284(9)
_cell_length_c                   11.2127(8)
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.88
_cell_measurement_theta_min      6.20
_cell_volume                     773.39(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6094
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_correction_T_min  0.7776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0269
_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)+(0.0387P)²+0.1264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                2520
_reflns_number_total             2725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100927k_si_002.cif
_cod_data_source_block           p2
_cod_original_cell_volume        773.39(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4502062
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ag1 Ag 0.29148(3) 0.43357(2) 0.410970(16) 0.04604(10) Uani 1 1 d . .
C1 C 0.2450(4) 0.0908(3) 0.2181(2) 0.0419(6) Uani 1 1 d . .
H1C H 0.2451 0.0863 0.2990 0.050 Uiso 1 1 calc R .
C2 C 0.2304(4) -0.0389(3) 0.0993(2) 0.0397(6) Uani 1 1 d . .
H2A H 0.2194 -0.1265 0.1024 0.048 Uiso 1 1 calc R .
C3 C 0.2325(3) -0.0355(3) -0.0258(2) 0.0298(5) Uani 1 1 d . .
C4 C 0.2446(4) 0.1020(3) -0.0209(2) 0.0384(6) Uani 1 1 d . .
H4A H 0.2440 0.1098 -0.1003 0.046 Uiso 1 1 calc R .
C5 C 0.2573(4) 0.2254(3) 0.1019(3) 0.0420(6) Uani 1 1 d . .
H5A H 0.2649 0.3136 0.1014 0.050 Uiso 1 1 calc R .
C6 C 0.1833(3) -0.3038(3) -0.4018(2) 0.0371(5) Uani 1 1 d . .
H6A H 0.1496 -0.3113 -0.4863 0.045 Uiso 1 1 calc R .
C7 C 0.1753(3) -0.1840(3) -0.2851(2) 0.0345(5) Uani 1 1 d . .
H7A H 0.1371 -0.1145 -0.2929 0.041 Uiso 1 1 calc R .
C8 C 0.2256(3) -0.1692(3) -0.1552(2) 0.0292(5) Uani 1 1 d . .
C9 C 0.2741(4) -0.2834(3) -0.1531(2) 0.0360(5) Uani 1 1 d . .
H9A H 0.3031 -0.2812 -0.0705 0.043 Uiso 1 1 calc R .
C10 C 0.2786(4) -0.4000(3) -0.2748(2) 0.0386(5) Uani 1 1 d . .
H10A H 0.3111 -0.4736 -0.2704 0.046 Uiso 1 1 calc R .
C11 C 0.4568(4) 0.6986(3) 0.3446(2) 0.0371(5) Uani 1 1 d . .
C12 C 0.5280(4) 0.8446(3) 0.3303(3) 0.0430(6) Uani 1 1 d . .
H12B H 0.659(4) 0.880(4) 0.342(3) 0.052 Uiso 1 1 d . .
H12A H 0.469(4) 0.820(3) 0.242(3) 0.052 Uiso 1 1 d . .
C13' C 0.4610(6) 0.9672(4) 0.4239(4) 0.0417(8) Uani 0.72 1 d P 1
H13A H 0.4982 1.0497 0.4024 0.050 Uiso 0.72 1 calc PR 1
H13B H 0.3256 0.9217 0.4036 0.050 Uiso 0.72 1 calc PR 1
C13 C 0.5828(16) 0.9949(11) 0.4705(11) 0.0375(19) Uani 0.28 1 d P 2
H13C H 0.6742 0.9995 0.5357 0.045 Uiso 0.28 1 calc PR 2
H13D H 0.6406 1.0821 0.4571 0.045 Uiso 0.28 1 calc PR 2
N1 N 0.2590(3) 0.2228(2) 0.22243(19) 0.0360(4) Uani 1 1 d . .
N2 N 0.2376(3) -0.4104(2) -0.39910(18) 0.0352(5) Uani 1 1 d . .
O1 O 0.2932(3) 0.5984(2) 0.27842(19) 0.0509(5) Uani 1 1 d . .
O1W O 0.3242(3) 0.5098(3) -0.0045(2) 0.0678(6) Uani 1 1 d . .
H1WC H 0.3090 0.5326 0.0758 0.081 Uiso 1 1 d R .
H1WB H 0.2190 0.4502 -0.0620 0.081 Uiso 0.50 1 d PR .
H1WA H 0.3977 0.4653 -0.0216 0.081 Uiso 0.50 1 d PR .
O2 O 0.5627(3) 0.6842(2) 0.4212(2) 0.0515(5) Uani 1 1 d . .
O2W O -0.0166(3) 0.3102(3) -0.2071(2) 0.0702(6) Uani 1 1 d . .
H2WC H 0.0926 0.3743 -0.1575 0.084 Uiso 0.50 1 d PR .
H2WA H -0.0852 0.3527 -0.2173 0.084 Uiso 1 1 d R .
H2WB H -0.0191 0.2436 -0.2857 0.084 Uiso 0.50 1 d PR .
O3W O 0.0534(3) 0.1555(3) -0.4659(2) 0.0620(5) Uani 1 1 d . .
H3WC H 0.0393 0.2004 -0.3856 0.074 Uiso 0.50 1 d PR .
H3WB H 0.0361 0.0650 -0.4862 0.074 Uiso 0.50 1 d PR .
H3WA H 0.1617 0.2043 -0.4704 0.074 Uiso 1 1 d R .
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
_geom_angle_publ_flag
N2 Ag1 N1 161.05(8) 1_566 . y
N2 Ag1 O2 88.66(7) 1_566 . y
N1 Ag1 O2 109.96(7) . . y
N2 Ag1 O1 95.20(6) 1_566 . y
N1 Ag1 O1 95.07(6) . . y
O2 Ag1 O1 47.37(6) . . y
N2 Ag1 Ag1 86.76(5) 1_566 2_666 ?
N1 Ag1 Ag1 105.03(5) . 2_666 ?
O2 Ag1 Ag1 61.04(4) . 2_666 ?
O1 Ag1 Ag1 108.23(4) . 2_666 ?
N1 C1 C2 124.2(2) . . ?
N1 C1 H1C 117.9 . . ?
C2 C1 H1C 117.9 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 116.1(2) . . ?
C2 C3 C8 121.7(2) . . ?
C4 C3 C8 122.20(19) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N2 C6 C7 123.9(2) . . ?
N2 C6 H6A 118.1 . . ?
C7 C6 H6A 118.1 . . ?
C6 C7 C8 119.5(2) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C9 116.5(2) . . ?
C7 C8 C3 121.3(2) . . ?
C9 C8 C3 122.13(18) . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
N2 C10 C9 123.0(2) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
O2 C11 O1 122.4(2) . . ?
O2 C11 C12 119.3(2) . . ?
O1 C11 C12 118.3(2) . . ?
C11 C12 C13' 113.3(2) . . ?
C11 C12 C13 113.0(4) . . ?
C11 C12 H12B 108.1(18) . . ?
C13' C12 H12B 114.5(19) . . ?
C13 C12 H12B 82.8(18) . . ?
C11 C12 H12A 109.0(18) . . ?
C13' C12 H12A 101.2(18) . . ?
C13 C12 H12A 128.9(18) . . ?
H12B C12 H12A 111(2) . . ?
C13' C13' C12 113.3(4) 2_676 . ?
C13' C13' H13A 108.9 2_676 . ?
C12 C13' H13A 108.9 . . ?
C13' C13' H13B 108.9 2_676 . ?
C12 C13' H13B 108.9 . . ?
H13A C13' H13B 107.7 . . ?
C13 C13 C12 112.8(11) 2_676 . ?
C13 C13 H13C 109.0 2_676 . ?
C12 C13 H13C 109.0 . . ?
C13 C13 H13D 109.0 2_676 . ?
C12 C13 H13D 109.0 . . ?
H13C C13 H13D 107.8 . . ?
C1 N1 C5 116.5(2) . . ?
C1 N1 Ag1 125.03(15) . . ?
C5 N1 Ag1 118.49(16) . . ?
C10 N2 C6 116.58(19) . . ?
C10 N2 Ag1 124.40(15) . 1_544 ?
C6 N2 Ag1 118.43(14) . 1_544 ?
C11 O1 Ag1 94.12(14) . . ?
H1WC O1W H1WB 108.9 . . ?
H1WC O1W H1WA 110.1 . . ?
H1WB O1W H1WA 109.2 . . ?
C11 O2 Ag1 95.19(15) . . ?
H2WC O2W H2WA 112.5 . . ?
H2WC O2W H2WB 114.3 . . ?
H2WA O2W H2WB 108.5 . . ?
H3WC O3W H3WB 108.9 . . ?
H3WC O3W H3WA 110.2 . . ?
H3WB O3W H3WA 111.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.2298(17) 1_566 y
Ag1 N1 2.2318(19) . y
Ag1 O2 2.7431(19) . y
Ag1 O1 2.7627(19) . y
Ag1 Ag1 3.2146(5) 2_666 y
C1 N1 1.361(3) . ?
C1 C2 1.401(3) . ?
C1 H1C 0.9300 . ?
C2 C3 1.420(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.421(3) . ?
C3 C8 1.508(3) . ?
C4 C5 1.395(3) . ?
C4 H4A 0.9300 . ?
C5 N1 1.364(3) . ?
C5 H5A 0.9300 . ?
C6 N2 1.364(3) . ?
C6 C7 1.398(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.412(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.413(3) . ?
C9 C10 1.401(3) . ?
C9 H9A 0.9300 . ?
C10 N2 1.359(3) . ?
C10 H10A 0.9300 . ?
C11 O2 1.259(3) . ?
C11 O1 1.265(3) . ?
C11 C12 1.554(4) . ?
C12 C13' 1.562(5) . ?
C12 C13 1.572(10) . ?
C12 H12B 0.95(3) . ?
C12 H12A 0.95(3) . ?
C13' C13' 1.522(7) 2_676 ?
C13' H13A 0.9700 . ?
C13' H13B 0.9700 . ?
C13 C13 1.51(2) 2_676 ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
N2 Ag1 2.2298(17) 1_544 ?
O1W H1WC 0.8499 . ?
O1W H1WB 0.8500 . ?
O1W H1WA 0.8501 . ?
O2W H2WC 0.8500 . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O3W H3WC 0.8500 . ?
O3W H3WB 0.8501 . ?
O3W H3WA 0.8500 . ?
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 H1WC O1 0.85 2.09 2.936(3) 175.7 .
O1W H1WB O2W 0.85 1.98 2.831(3) 175.7 .
O1W H1WA O1W 0.85 2.10 2.848(5) 146.6 2_665
O2W H2WC O1W 0.85 2.00 2.831(3) 164.8 .
O2W H2WA O1 0.85 2.05 2.886(3) 165.9 2_565
O2W H2WB O3W 0.85 2.03 2.838(3) 158.4 .
O3W H3WC O2W 0.85 1.99 2.838(3) 173.3 .
O3W H3WB O3W 0.85 2.02 2.856(4) 169.6 2_554
O3W H3WA O2 0.85 1.98 2.796(3) 159.7 2_665
