#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/29/4312901.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_4312901
loop_
_publ_author_name
Effendy
'Fabio Marchetti'
'Claudio Pettinari'
'Riccardo Pettinari'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   35 Stirling Highway
   Crawley
   Western Australia 6009
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Synthesis and Spectroscopic Characterization of Silver(I) Complexes with
 the Bis(1,2,4-triazol-1-yl)alkane Ligand tz2(CH2). X-ray Structures of
 Two- and Three-Dimensional Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              112
_journal_page_last               117
_journal_paper_doi               10.1021/ic025981q
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C10 H12 Ag2 N14 O4'
_chemical_formula_weight         608.04
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.005(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   7.5425(6)
_cell_length_b                   13.1200(10)
_cell_length_c                   9.4021(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     913.30(12)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_av_sigmaI/netI    .032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17106
_diffrn_reflns_theta_max         37.54
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.2
_exptl_absorpt_correction_T_max  .863
_exptl_absorpt_correction_T_min  .669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .11
_refine_diff_density_max         2.288
_refine_diff_density_min         -1.491
_refine_ls_abs_structure_details 'Flack xabs refined'
_refine_ls_abs_structure_Flack   .50(3)
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4275.5
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .00004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .038
_refine_ls_wR_factor_ref         .036
_reflns_d_resolution_high        .583
_reflns_d_resolution_low         9.212
_reflns_Friedel_coverage         .916
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -16
_reflns_number_gt                4276
_reflns_number_total             4769
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic025981q_s1_3.cif
_cod_data_source_block           lxagno
_cod_original_sg_symbol_Hall     p_2yb
_cod_database_code               4312901
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z
loop_
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 .68371(5) 1.00000 .34795(4) .02563(13) Uani ? ? 1.00000 ? ?
Ag2 .57776(6) .28699(4) .76241(4) .03391(17) Uani ? ? 1.00000 ? ?
N1 .6428(7) 1.1652(3) .5642(5) .0282(18) Uani ? ? 1.00000 ? ?
O11 .5278(6) 1.1003(4) .5168(5) .037(2) Uani ? ? 1.00000 ? ?
O12 .7799(6) 1.1655(4) .5095(6) .038(2) Uani ? ? 1.00000 ? ?
N2 .6841(6) 1.0017(5) .0359(5) .034(2) Uani ? ? 1.00000 ? ?
O21 .8144(6) .9778(4) .1340(5) .040(2) Uani ? ? 1.00000 ? ?
O22 .5497(8) 1.0288(7) .0824(7) .073(4) Uani ? ? 1.00000 ? ?
C1 .9498(6) .6587(3) .7211(5) .0181(15) Uani ? ? 1.00000 ? ?
N111 .8414(4) .7439(4) .6566(3) .0175(11) Uani ? ? 1.00000 ? ?
N112 .7124(5) .7861(3) .7227(4) .0210(13) Uani ? ? 1.00000 ? ?
C113 .6488(7) .8606(4) .6338(5) .0231(17) Uani ? ? 1.00000 ? ?
N114 .7292(6) .8692(3) .5160(4) .0211(14) Uani ? ? 1.00000 ? ?
C115 .8497(6) .7942(3) .5343(4) .0199(15) Uani ? ? 1.00000 ? ?
N121 .8609(5) .5623(3) .6823(4) .0162(12) Uani ? ? 1.00000 ? ?
N122 .8854(5) .5091(3) .5626(4) .0196(13) Uani ? ? 1.00000 ? ?
C123 .7900(6) .4258(3) .5699(5) .0194(15) Uani ? ? 1.00000 ? ?
N124 .7069(5) .4231(3) .6862(4) .0196(13) Uani ? ? 1.00000 ? ?
C125 .7541(5) .5101(3) .7537(4) .0185(14) Uani ? ? 1.00000 ? ?
C2 .0140(6) .0083(4) .7814(5) .0214(15) Uani ? ? 1.00000 ? ?
N211 .1310(5) .0956(3) .8144(4) .0188(14) Uani ? ? 1.00000 ? ?
N212 .1305(6) .1529(3) .9352(4) .0223(15) Uani ? ? 1.00000 ? ?
C213 .2576(6) .2202(4) .9303(5) .0215(16) Uani ? ? 1.00000 ? ?
N214 .3407(5) .2088(3) .8141(4) .0205(14) Uani ? ? 1.00000 ? ?
C215 .2592(7) .1290(4) .7455(5) .0211(17) Uani ? ? 1.00000 ? ?
N221 .1064(5) -.0842(3) .8405(4) .0195(14) Uani ? ? 1.00000 ? ?
N222 .2338(6) -.1275(4) .7748(4) .0235(16) Uani ? ? 1.00000 ? ?
C223 .3022(7) -.1989(4) .8696(5) .0241(18) Uani ? ? 1.00000 ? ?
N224 .2281(6) -.2021(3) .9910(4) .0255(16) Uani ? ? 1.00000 ? ?
C225 .1053(7) -.1286(4) .9686(5) .0223(17) Uani ? ? 1.00000 ? ?
H1a .97164 .66576 .82341 .02300 Uiso ? ? 1.00000 ? ?
H1b 1.06146 .65924 .68837 .02300 Uiso ? ? 1.00000 ? ?
H113 .55492 .90472 .65028 .02900 Uiso ? ? 1.00000 ? ?
H115 .92976 .77872 .47049 .02500 Uiso ? ? 1.00000 ? ?
H123 .78039 .37256 .50036 .02400 Uiso ? ? 1.00000 ? ?
H125 .71780 .53179 .84001 .02300 Uiso ? ? 1.00000 ? ?
H2a -.09051 .01772 .82225 .02700 Uiso ? ? 1.00000 ? ?
H2b -.02052 .00164 .67907 .02700 Uiso ? ? 1.00000 ? ?
H213 .29003 .27188 1.00152 .02700 Uiso ? ? 1.00000 ? ?
H215 .28661 .09992 .65980 .02600 Uiso ? ? 1.00000 ? ?
H223 .39484 -.24400 .85402 .03000 Uiso ? ? 1.00000 ? ?
H225 .02828 -.11020 1.03367 .02800 Uiso ? ? 1.00000 ? ?
loop_
_atom_sites_solution_primary
?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 20 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 24 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ag ? 0 4 -1.085 1.101 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 28 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 Ag1 O12 . . . 47.59(15) ?
O11 Ag1 O21 . . . 154.10(17) ?
O11 Ag1 O22 . . . 113.4(2) ?
O11 Ag1 N114 . . . 89.05(15) ?
O12 Ag1 O21 . . . 117.45(17) ?
O12 Ag1 O22 . . . 116.9(2) ?
O12 Ag1 N114 . . . 103.08(15) ?
O21 Ag1 O22 . . . 49.38(18) ?
O21 Ag1 N114 . . . 116.58(17) ?
O22 Ag1 N114 . . . 139.6(2) ?
N124 Ag2 N214 . . . 150.99(15) ?
N124 Ag2 N1 . . '1 545' 96.30(15) ?
N124 Ag2 N224 . . '2 657' 92.17(14) ?
N214 Ag2 N1 . . '1 545' 98.42(15) ?
N214 Ag2 N224 . . '2 657' 100.32(14) ?
N1 Ag2 N224 '1 545' . '2 657' 123.29(15) ?
Ag1 Ag2 N224 '2 646' . '2 657' 115.54(10) ?
O11 N1 O12 . . . 115.8(5) ?
O11 N1 Ag2 . . '1 565' 118.1(4) ?
O12 N1 Ag2 . . '1 565' 126.0(4) ?
Ag1 O11 N1 . . . 102.0(4) ?
Ag1 O12 N1 . . . 94.4(3) ?
O21 N2 O22 . . . 113.2(5) ?
Ag1 O21 N2 . . . 101.3(4) ?
Ag1 O22 N2 . . . 96.1(4) ?
N111 C1 N121 . . . 111.8(3) ?
N111 C1 H1a . . . 108.9 ?
N111 C1 H1b . . . 108.9 ?
N121 C1 H1a . . . 108.9 ?
N121 C1 H1b . . . 108.8 ?
H1a C1 H1b . . . 109.5 ?
C1 N111 N112 . . . 121.0(4) ?
C1 N111 C115 . . . 128.7(4) ?
N112 N111 C115 . . . 110.2(4) ?
N111 N112 C113 . . . 102.5(4) ?
N112 C113 N114 . . . 114.4(4) ?
N112 C113 H113 . . . 122.8 ?
N114 C113 H113 . . . 122.8 ?
Ag1 N114 C113 . . . 125.8(3) ?
Ag1 N114 C115 . . . 130.3(3) ?
C113 N114 C115 . . . 103.4(4) ?
N111 C115 N114 . . . 109.5(4) ?
N111 C115 H115 . . . 125.2 ?
N114 C115 H115 . . . 125.3 ?
C1 N121 N122 . . . 121.7(4) ?
C1 N121 C125 . . . 128.3(4) ?
N122 N121 C125 . . . 110.0(3) ?
N121 N122 C123 . . . 102.7(4) ?
N122 C123 N124 . . . 113.8(4) ?
N122 C123 H123 . . . 123.0 ?
N124 C123 H123 . . . 123.1 ?
Ag2 N124 C123 . . . 125.4(3) ?
Ag2 N124 C125 . . . 129.5(3) ?
C123 N124 C125 . . . 103.9(4) ?
N121 C125 N124 . . . 109.7(4) ?
N121 C125 H125 . . . 125.3 ?
N124 C125 H125 . . . 125.1 ?
N211 C2 N221 . . . 110.5(3) ?
N211 C2 H2a . . . 109.3 ?
N211 C2 H2b . . . 109.2 ?
N221 C2 H2a . . . 109.2 ?
N221 C2 H2b . . . 109.2 ?
H2a C2 H2b . . . 109.5 ?
C2 N211 N212 . . . 121.3(4) ?
C2 N211 C215 . . . 128.7(4) ?
N212 N211 C215 . . . 109.9(4) ?
N211 N212 C213 . . . 103.0(4) ?
N212 C213 N214 . . . 113.9(4) ?
N212 C213 H213 . . . 123.1 ?
N214 C213 H213 . . . 123.0 ?
Ag2 N214 C213 . . . 130.0(3) ?
Ag2 N214 C215 . . . 125.9(3) ?
C213 N214 C215 . . . 103.6(4) ?
N211 C215 N214 . . . 109.6(4) ?
N211 C215 H215 . . . 125.1 ?
N214 C215 H215 . . . 125.3 ?
C2 N221 N222 . . . 120.1(4) ?
C2 N221 C225 . . . 128.4(4) ?
N222 N221 C225 . . . 110.6(4) ?
N221 N222 C223 . . . 101.9(4) ?
N222 C223 N224 . . . 114.5(5) ?
N222 C223 H223 . . . 122.7 ?
N224 C223 H223 . . . 122.8 ?
C223 N224 C225 . . . 103.3(4) ?
C223 N224 Ag2 . . '2 647' 121.1(3) ?
C225 N224 Ag2 . . '2 647' 117.2(3) ?
N221 C225 N224 . . . 109.6(5) ?
N221 C225 H225 . . . 125.2 ?
N224 C225 H225 . . . 125.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O11 . . 2.519(5) ?
Ag1 O12 . . 2.670(5) ?
Ag1 O21 . . 2.420(5) ?
Ag1 O22 . . 2.536(7) ?
Ag1 N114 . . 2.314(4) ?
Ag2 N124 . . 2.217(4) ?
Ag2 N214 . . 2.194(4) ?
Ag2 N1 . '1 545' 2.572(5) ?
Ag2 N224 . '2 657' 2.499(4) ?
N1 O11 . . 1.237(6) ?
N1 O12 . . 1.240(8) ?
N2 O21 . . 1.253(6) ?
N2 O22 . . 1.230(9) ?
C1 N111 . . 1.448(6) ?
C1 N121 . . 1.445(5) ?
C1 H1a . . .949 ?
C1 H1b . . .950 ?
N111 N112 . . 1.368(6) ?
N111 C115 . . 1.337(6) ?
N112 C113 . . 1.316(6) ?
C113 N114 . . 1.365(7) ?
C113 H113 . . .950 ?
N114 C115 . . 1.328(6) ?
C115 H115 . . .951 ?
N121 N122 . . 1.367(5) ?
N121 C125 . . 1.332(6) ?
N122 C123 . . 1.317(6) ?
C123 N124 . . 1.361(6) ?
C123 H123 . . .950 ?
N124 C125 . . 1.321(6) ?
C125 H125 . . .949 ?
C2 N211 . . 1.443(6) ?
C2 N221 . . 1.455(6) ?
C2 H2a . . .949 ?
C2 H2b . . .951 ?
N211 N212 . . 1.363(6) ?
N211 C215 . . 1.337(7) ?
N212 C213 . . 1.311(7) ?
C213 N214 . . 1.368(7) ?
C213 H213 . . .951 ?
N214 C215 . . 1.320(6) ?
C215 H215 . . .949 ?
N221 N222 . . 1.362(6) ?
N221 C225 . . 1.339(6) ?
N222 C223 . . 1.328(6) ?
C223 N224 . . 1.365(7) ?
C223 H223 . . .948 ?
N224 C225 . . 1.326(7) ?
C225 H225 . . .952 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
