#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029904.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_7029904
loop_
_publ_author_name
'Li, Ting'
'Huang, Xi-He'
'Zhao, Ya-Feng'
'Li, Hao-Hong'
'Wu, Shu-Ting'
'Huang, Chang-Cang'
_publ_section_title
;
 An unusual double T5(2) water tape trapped in silver(I) coordination
 polymer hosts: influence of the solvent on the assembly of
 Ag(I)-4,4'-bipyridine chains with trans-cyclohexanedicarboxylate and
 their luminescent properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12872
_journal_page_last               12881
_journal_paper_doi               10.1039/c2dt31847d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C28 H26 Ag2 N4 O4, (C8 H12 O4)'
_chemical_formula_sum            'C36 H38 Ag2 N4 O8'
_chemical_formula_weight         870.44
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.55(3)
_cell_angle_beta                 90.57(3)
_cell_angle_gamma                103.62(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1893(16)
_cell_length_b                   10.168(2)
_cell_length_c                   11.644(2)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.0308
_cell_volume                     850.7(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type
;
Rigaku Mercury CCD Saturn724
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3763
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8049
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0378
_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)+(0.0351P)²+0.7550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                3505
_reflns_number_total             3762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31847d.txt
_cod_data_source_block           a4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        850.8(3)
_cod_database_code               7029904
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
Ag1 Ag 0.39801(3) 0.16051(3) 0.05932(3) 0.05210(11) Uani 1 1 d .
N1 N 1.1860(3) 0.9788(3) 0.0530(2) 0.0359(5) Uani 1 1 d .
N2 N 0.5798(3) 0.3574(3) 0.0592(2) 0.0371(5) Uani 1 1 d .
C1 C 1.1495(4) 0.8435(3) -0.0451(3) 0.0397(6) Uani 1 1 d .
H1A H 1.2072 0.8309 -0.1157 0.048 Uiso 1 1 calc R
C2 C 1.0306(4) 0.7216(3) -0.0467(3) 0.0396(6) Uani 1 1 d .
H2A H 1.0116 0.6288 -0.1164 0.048 Uiso 1 1 calc R
C3 C 0.9393(3) 0.7375(3) 0.0558(3) 0.0313(5) Uani 1 1 d .
C4 C 0.9734(4) 0.8798(3) 0.1563(3) 0.0405(6) Uani 1 1 d .
H4A H 0.9136 0.8970 0.2263 0.049 Uiso 1 1 calc R
C5 C 1.0968(4) 0.9949(3) 0.1510(3) 0.0434(7) Uani 1 1 d .
H5A H 1.1191 1.0890 0.2195 0.052 Uiso 1 1 calc R
C6 C 0.6188(4) 0.3642(3) -0.0497(3) 0.0378(6) Uani 1 1 d .
H6A H 0.5666 0.2834 -0.1258 0.045 Uiso 1 1 calc R
C7 C 0.7323(4) 0.4847(3) -0.0552(3) 0.0374(6) Uani 1 1 d .
H7A H 0.7546 0.4846 -0.1334 0.045 Uiso 1 1 calc R
C8 C 0.8132(3) 0.6067(3) 0.0572(3) 0.0314(5) Uani 1 1 d .
C9 C 0.7723(4) 0.6001(3) 0.1707(3) 0.0386(6) Uani 1 1 d .
H9A H 0.8231 0.6791 0.2482 0.046 Uiso 1 1 calc R
C10 C 0.6556(4) 0.4753(3) 0.1677(3) 0.0405(7) Uani 1 1 d .
H10A H 0.6287 0.4733 0.2444 0.049 Uiso 1 1 calc R
C11 C 0.5720(4) 0.0777(3) 0.2871(3) 0.0372(6) Uani 1 1 d .
C12 C 0.3625(4) -0.0053(4) 0.4149(3) 0.0418(7) Uani 1 1 d .
H12A H 0.2866 0.0438 0.3939 0.050 Uiso 1 1 calc R
H12B H 0.3374 -0.1078 0.3501 0.050 Uiso 1 1 calc R
C13 C 0.5458(4) 0.0759(3) 0.4160(3) 0.0365(6) Uani 1 1 d .
H13A H 0.5666 0.1800 0.4798 0.044 Uiso 1 1 calc R
C14 C 0.6671(4) 0.0053(4) 0.4556(3) 0.0421(7) Uani 1 1 d .
H14A H 0.7827 0.0606 0.4598 0.051 Uiso 1 1 calc R
H14B H 0.6517 -0.0970 0.3922 0.051 Uiso 1 1 calc R
C15 C 0.2858(4) 0.4005(3) 0.3791(3) 0.0395(6) Uani 1 1 d .
C16 C 0.0834(4) 0.5636(4) 0.4172(3) 0.0451(7) Uani 1 1 d .
H16A H 0.1696 0.6393 0.4055 0.054 Uiso 1 1 calc R
H16B H 0.0188 0.4957 0.3350 0.054 Uiso 1 1 calc R
C17 C 0.1682(4) 0.4767(3) 0.4677(3) 0.0374(6) Uani 1 1 d .
H17A H 0.2356 0.5478 0.5493 0.045 Uiso 1 1 calc R
C18 C 0.0338(4) 0.3611(3) 0.4918(3) 0.0447(7) Uani 1 1 d .
H18A H -0.0321 0.2873 0.4118 0.054 Uiso 1 1 calc R
H18B H 0.0887 0.3095 0.5276 0.054 Uiso 1 1 calc R
O1 O 0.6187(4) -0.0238(3) 0.2040(2) 0.0552(6) Uani 1 1 d .
O2 O 0.5419(3) 0.1882(3) 0.2719(2) 0.0458(5) Uani 1 1 d .
O3 O 0.2961(3) 0.3961(3) 0.2744(2) 0.0622(7) Uani 1 1 d .
O4 O 0.3690(3) 0.3360(3) 0.4257(2) 0.0546(6) Uani 1 1 d .
H4 H 0.4233 0.2895 0.3719 0.082 Uiso 1 1 calc 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Ag1 N2 171.00(9) 1_445 .
C1 N1 C5 117.1(2) . .
C1 N1 Ag1 121.17(19) . 1_665
C5 N1 Ag1 121.54(19) . 1_665
C6 N2 C10 117.3(2) . .
C6 N2 Ag1 121.07(19) . .
C10 N2 Ag1 121.61(18) . .
N1 C1 C2 123.2(3) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.9(3) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C2 C3 C4 116.9(2) . .
C2 C3 C8 120.8(3) . .
C4 C3 C8 122.3(3) . .
C5 C4 C3 119.3(3) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 123.6(3) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
N2 C6 C7 123.4(3) . .
N2 C6 H6A 118.3 . .
C7 C6 H6A 118.3 . .
C6 C7 C8 119.5(3) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C9 C8 C7 117.2(2) . .
C9 C8 C3 121.5(3) . .
C7 C8 C3 121.3(2) . .
C10 C9 C8 119.6(3) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
N2 C10 C9 123.0(3) . .
N2 C10 H10A 118.5 . .
C9 C10 H10A 118.5 . .
O1 C11 O2 123.5(3) . .
O1 C11 C13 119.9(3) . .
O2 C11 C13 116.6(3) . .
C14 C12 C13 111.0(2) 2_656 .
C14 C12 H12A 109.4 2_656 .
C13 C12 H12A 109.4 . .
C14 C12 H12B 109.4 2_656 .
C13 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
C14 C13 C11 112.8(2) . .
C14 C13 C12 110.2(2) . .
C11 C13 C12 110.2(2) . .
C14 C13 H13A 107.8 . .
C11 C13 H13A 107.8 . .
C12 C13 H13A 107.8 . .
C13 C14 C12 111.4(2) . 2_656
C13 C14 H14A 109.3 . .
C12 C14 H14A 109.3 2_656 .
C13 C14 H14B 109.3 . .
C12 C14 H14B 109.3 2_656 .
H14A C14 H14B 108.0 . .
O3 C15 O4 123.7(3) . .
O3 C15 C17 123.2(3) . .
O4 C15 C17 113.1(3) . .
C18 C16 C17 111.3(3) 2_566 .
C18 C16 H16A 109.4 2_566 .
C17 C16 H16A 109.4 . .
C18 C16 H16B 109.4 2_566 .
C17 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C15 C17 C16 112.5(2) . .
C15 C17 C18 110.2(2) . .
C16 C17 C18 110.0(3) . .
C15 C17 H17A 108.0 . .
C16 C17 H17A 108.0 . .
C18 C17 H17A 108.0 . .
C16 C18 C17 110.8(2) 2_566 .
C16 C18 H18A 109.5 2_566 .
C17 C18 H18A 109.5 . .
C16 C18 H18B 109.5 2_566 .
C17 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
C15 O4 H4 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.193(2) 1_445
Ag1 N2 2.196(2) .
N1 C1 1.334(4) .
N1 C5 1.335(4) .
N1 Ag1 2.193(2) 1_665
N2 C6 1.337(4) .
N2 C10 1.339(4) .
C1 C2 1.377(4) .
C1 H1A 0.9300 .
C2 C3 1.387(4) .
C2 H2A 0.9300 .
C3 C4 1.392(4) .
C3 C8 1.486(4) .
C4 C5 1.378(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.378(4) .
C6 H6A 0.9300 .
C7 C8 1.392(4) .
C7 H7A 0.9300 .
C8 C9 1.391(4) .
C9 C10 1.384(4) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 O1 1.229(4) .
C11 O2 1.284(4) .
C11 C13 1.526(4) .
C12 C14 1.529(4) 2_656
C12 C13 1.531(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.522(4) .
C13 H13A 0.9800 .
C14 C12 1.529(4) 2_656
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.206(4) .
C15 O4 1.299(4) .
C15 C17 1.517(4) .
C16 C18 1.524(4) 2_566
C16 C17 1.524(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.530(4) .
C17 H17A 0.9800 .
C18 C16 1.524(4) 2_566
C18 H18A 0.9700 .
C18 H18B 0.9700 .
O4 H4 0.8200 .
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
O4 H4 O2 0.82 1.69 2.507(3) 174.2
