#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512688.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_1512688
loop_
_publ_author_name
'Guo-Ping Yang'
'Rui-Ting Liu'
'Chen Ren'
'Lei Hou'
'Yao-Yu Wang'
'Qi-Zhen Shi'
_publ_section_title
;
 Silver(I)/cobalt(II) complexes with mixed V-shaped polycarboxylate and
 rod-like N-donor ligands: Syntheses, structures and properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              58
_journal_page_last               64
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C29 H26 Ag2 N2 O12 S'
_chemical_formula_sum            'C29 H26 Ag2 N2 O12 S'
_chemical_formula_weight         842.32
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.430(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.108(3)
_cell_length_b                   8.9609(10)
_cell_length_c                   25.047(3)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.451
_cell_measurement_theta_min      2.399
_cell_volume                     5941.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14517
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.7793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0869P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                2923
_reflns_number_total             5321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-58-64-2.cif
_cod_data_source_block           xb3760_0m
_cod_original_cell_volume        5941.6(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1512688
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.90285(7) 0.9648(2) 0.82864(8) 0.0520(5) Uani 1 1 d . . .
Ag1 Ag 1.00112(3) 0.54561(8) 1.06767(3) 0.0748(3) Uani 1 1 d . . .
Ag2 Ag 0.24739(3) 0.02065(8) 0.00660(3) 0.0781(3) Uani 1 1 d . . .
O1 O 1.0004(2) 0.6967(7) 0.9961(2) 0.0702(16) Uani 1 1 d . . .
O1W O 1.0956(3) 0.5043(11) 1.0975(4) 0.159(4) Uani 1 1 d . . .
H1W1 H 1.1064 0.5549 1.1263 0.238 Uiso 1 1 d R . .
H1W2 H 1.1078 0.5224 1.0697 0.238 Uiso 1 1 d R . .
O2 O 1.0763(2) 0.7879(6) 1.0312(2) 0.0752(16) Uani 1 1 d . . .
O2W O 0.8751(3) 0.4635(8) 0.5072(4) 0.137(3) Uani 1 1 d . . .
H2W1 H 0.8878 0.5152 0.5353 0.206 Uiso 1 1 d R . .
H2W2 H 0.8748 0.3734 0.5179 0.206 Uiso 1 1 d R . .
O3 O 1.1326(2) 0.9651(7) 1.0095(3) 0.0871(19) Uani 1 1 d . . .
H3A H 1.1619 0.9986 1.0233 0.131 Uiso 1 1 d R . .
O4 O 1.1308(2) 1.1681(10) 0.9633(3) 0.107(2) Uani 1 1 d . . .
O5 O 0.87246(18) 0.8786(6) 0.8575(2) 0.0685(15) Uani 1 1 d . . .
O6 O 0.88507(18) 1.1083(6) 0.8068(2) 0.0716(16) Uani 1 1 d . . .
O7 O 0.9578(4) 0.3867(10) 0.7777(4) 0.078(4) Uani 0.595(13) 1 d PDU A 1
O7' O 0.8944(6) 0.4106(15) 0.7784(6) 0.085(6) Uani 0.405(13) 1 d PDU A 2
O8 O 0.9105(3) 0.3743(7) 0.7009(3) 0.110(2) Uani 1 1 d DU A .
H8A H 0.9095 0.2836 0.7106 0.164 Uiso 1 1 d R . .
O9 O 0.9842(2) 0.5323(7) 0.6470(2) 0.0753(17) Uani 1 1 d . . .
O10 O 0.9152(3) 0.6227(10) 0.5966(3) 0.134(3) Uani 1 1 d . . .
N1 N 0.2548(2) 0.1753(7) 0.0726(2) 0.0519(15) Uani 1 1 d . . .
N2 N 0.2454(3) 0.1395(7) 0.4431(2) 0.0550(16) Uani 1 1 d . . .
C1 C 1.0349(4) 0.7900(9) 0.9958(3) 0.058(2) Uani 1 1 d . . .
C2 C 1.0252(3) 0.9056(8) 0.9512(3) 0.0484(18) Uani 1 1 d . . .
C3 C 1.0559(3) 1.0253(8) 0.9421(3) 0.0476(18) Uani 1 1 d . . .
C4 C 1.0394(3) 1.1239(8) 0.8999(3) 0.0499(18) Uani 1 1 d . . .
H4 H 1.0605 1.2022 0.8950 0.060 Uiso 1 1 calc R . .
C5 C 0.9930(3) 1.1115(9) 0.8646(3) 0.0522(19) Uani 1 1 d . . .
H5 H 0.9826 1.1801 0.8366 0.063 Uiso 1 1 calc R . .
C6 C 0.9623(3) 0.9937(8) 0.8723(3) 0.0466(18) Uani 1 1 d . . .
C7 C 0.9788(3) 0.8933(8) 0.9152(3) 0.0471(17) Uani 1 1 d . . .
H7 H 0.9577 0.8147 0.9198 0.057 Uiso 1 1 calc R . .
C8 C 1.1100(3) 1.0566(10) 0.9740(3) 0.061(2) Uani 1 1 d . . .
C9 C 0.9158(2) 0.8539(9) 0.7751(3) 0.0479(18) Uani 1 1 d . . .
C10 C 0.9155(3) 0.7012(8) 0.7787(3) 0.0515(18) Uani 1 1 d . . .
H10 H 0.9083 0.6555 0.8095 0.062 Uiso 1 1 calc R . .
C11 C 0.9259(3) 0.6144(8) 0.7362(3) 0.0523(19) Uani 1 1 d . A .
C12 C 0.9349(3) 0.6815(10) 0.6901(3) 0.059(2) Uani 1 1 d . . .
C13 C 0.9347(3) 0.8393(11) 0.6878(3) 0.070(2) Uani 1 1 d . . .
H13 H 0.9408 0.8854 0.6566 0.084 Uiso 1 1 calc R . .
C14 C 0.9260(3) 0.9254(9) 0.7289(3) 0.0546(19) Uani 1 1 d . . .
H14 H 0.9267 1.0289 0.7266 0.066 Uiso 1 1 calc R . .
C15 C 0.9219(4) 0.4513(10) 0.7442(4) 0.093(3) Uani 1 1 d DU . .
C16 C 0.9455(4) 0.6013(11) 0.6411(4) 0.076(3) Uani 1 1 d . . .
C17 C 0.2981(3) 0.2068(9) 0.1074(3) 0.059(2) Uani 1 1 d . . .
H17 H 0.3276 0.1629 0.1016 0.071 Uiso 1 1 calc R . .
C18 C 0.3013(3) 0.3000(8) 0.1509(3) 0.0517(18) Uani 1 1 d . . .
H18 H 0.3326 0.3200 0.1735 0.062 Uiso 1 1 calc R . .
C19 C 0.2588(3) 0.3642(7) 0.1617(3) 0.0430(17) Uani 1 1 d . . .
C20 C 0.2137(3) 0.3317(8) 0.1261(3) 0.0516(18) Uani 1 1 d . . .
H20 H 0.1836 0.3725 0.1315 0.062 Uiso 1 1 calc R . .
C21 C 0.2138(3) 0.2389(9) 0.0829(3) 0.058(2) Uani 1 1 d . . .
H21 H 0.1831 0.2192 0.0591 0.070 Uiso 1 1 calc R . .
C22 C 0.2588(3) 0.4540(7) 0.2119(3) 0.0519(19) Uani 1 1 d . . .
H22A H 0.2315 0.5261 0.2044 0.062 Uiso 1 1 calc R . .
H22B H 0.2904 0.5084 0.2221 0.062 Uiso 1 1 calc R . .
C23 C 0.2524(3) 0.3541(8) 0.2592(3) 0.0480(18) Uani 1 1 d . . .
H23A H 0.2814 0.2882 0.2685 0.058 Uiso 1 1 calc R . .
H23B H 0.2226 0.2925 0.2473 0.058 Uiso 1 1 calc R . .
C24 C 0.2471(3) 0.4420(7) 0.3109(3) 0.0504(18) Uani 1 1 d . . .
H24A H 0.2752 0.5108 0.3209 0.061 Uiso 1 1 calc R . .
H24B H 0.2161 0.5000 0.3028 0.061 Uiso 1 1 calc R . .
C25 C 0.2461(3) 0.3409(8) 0.3577(3) 0.0445(17) Uani 1 1 d . . .
C26 C 0.2895(3) 0.2858(9) 0.3886(3) 0.056(2) Uani 1 1 d . . .
H26 H 0.3204 0.3156 0.3817 0.067 Uiso 1 1 calc R . .
C27 C 0.2882(3) 0.1855(9) 0.4303(3) 0.059(2) Uani 1 1 d . . .
H27 H 0.3187 0.1484 0.4504 0.071 Uiso 1 1 calc R . .
C28 C 0.2034(3) 0.1954(10) 0.4130(3) 0.066(2) Uani 1 1 d . . .
H28 H 0.1729 0.1673 0.4213 0.079 Uiso 1 1 calc R . .
C29 C 0.2021(3) 0.2918(9) 0.3706(3) 0.064(2) Uani 1 1 d . . .
H29 H 0.1711 0.3246 0.3503 0.077 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'
S S 0.1246 0.1234 '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
O5 S1 O6 119.4(3) . .
O5 S1 C6 108.3(3) . .
O6 S1 C6 106.9(3) . .
O5 S1 C9 108.0(3) . .
O6 S1 C9 108.7(3) . .
C6 S1 C9 104.5(3) . .
O1 Ag1 O9 157.9(2) . 6_566
O1 Ag1 O1W 99.1(2) . .
O9 Ag1 O1W 94.5(3) 6_566 .
N2 Ag2 N1 175.8(3) 6 .
C1 O1 Ag1 121.8(5) . .
C16 O9 Ag1 112.9(6) . 6_565
C21 N1 C17 116.2(6) . .
C21 N1 Ag2 119.1(5) . .
C17 N1 Ag2 124.5(5) . .
C28 N2 C27 115.6(6) . .
C28 N2 Ag2 124.2(5) . 6_556
C27 N2 Ag2 120.2(5) . 6_556
O1 C1 O2 122.2(7) . .
O1 C1 C2 116.8(7) . .
O2 C1 C2 121.0(8) . .
C7 C2 C3 116.2(7) . .
C7 C2 C1 114.6(7) . .
C3 C2 C1 129.1(7) . .
C4 C3 C2 120.6(6) . .
C4 C3 C8 113.4(7) . .
C2 C3 C8 125.9(7) . .
C3 C4 C5 122.8(7) . .
C4 C5 C6 117.8(7) . .
C5 C6 C7 119.6(7) . .
C5 C6 S1 121.5(6) . .
C7 C6 S1 118.8(6) . .
C2 C7 C6 123.0(7) . .
O4 C8 O3 120.9(8) . .
O4 C8 C3 118.4(8) . .
O3 C8 C3 120.6(8) . .
C10 C9 C14 121.0(7) . .
C10 C9 S1 120.5(6) . .
C14 C9 S1 118.5(6) . .
C9 C10 C11 120.0(7) . .
C12 C11 C10 120.0(7) . .
C12 C11 C15 125.3(7) . .
C10 C11 C15 114.5(7) . .
C11 C12 C13 118.3(7) . .
C11 C12 C16 125.4(8) . .
C13 C12 C16 116.3(8) . .
C14 C13 C12 122.7(8) . .
C13 C14 C9 117.9(8) . .
O8 C15 O7 109.1(9) . .
O8 C15 O7' 109.9(10) . .
O7 C15 O7' 84.4(10) . .
O8 C15 C11 115.8(8) . .
O7 C15 C11 117.9(8) . .
O7' C15 C11 115.7(10) . .
O9 C16 O10 125.4(9) . .
O9 C16 C12 117.5(8) . .
O10 C16 C12 116.8(9) . .
N1 C17 C18 123.2(7) . .
C17 C18 C19 120.4(7) . .
C18 C19 C20 116.8(6) . .
C18 C19 C22 123.1(7) . .
C20 C19 C22 119.8(7) . .
C21 C20 C19 119.2(7) . .
N1 C21 C20 124.1(7) . .
C19 C22 C23 111.0(5) . .
C22 C23 C24 113.4(6) . .
C25 C24 C23 111.7(5) . .
C26 C25 C29 116.1(7) . .
C26 C25 C24 120.9(6) . .
C29 C25 C24 123.0(7) . .
C25 C26 C27 120.6(7) . .
N2 C27 C26 123.1(7) . .
N2 C28 C29 124.1(7) . .
C28 C29 C25 120.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O5 1.433(5) .
S1 O6 1.439(6) .
S1 C6 1.761(7) .
S1 C9 1.764(7) .
Ag1 O1 2.242(5) .
Ag1 O9 2.245(6) 6_566
Ag1 O1W 2.536(7) .
Ag2 N2 2.134(6) 6
Ag2 N1 2.134(6) .
O1 C1 1.257(9) .
O2 C1 1.272(9) .
O3 C8 1.267(10) .
O4 C8 1.205(10) .
O7 C15 1.278(6) .
O7' C15 1.303(6) .
O8 C15 1.265(6) .
O9 C16 1.201(10) .
O9 Ag1 2.245(6) 6_565
O10 C16 1.248(11) .
N1 C21 1.323(9) .
N1 C17 1.332(9) .
N2 C28 1.320(9) .
N2 C27 1.335(9) .
N2 Ag2 2.134(6) 6_556
C1 C2 1.506(10) .
C2 C7 1.385(10) .
C2 C3 1.404(10) .
C3 C4 1.376(10) .
C3 C8 1.538(11) .
C4 C5 1.378(9) .
C5 C6 1.384(10) .
C6 C7 1.399(9) .
C9 C10 1.371(10) .
C9 C14 1.402(10) .
C10 C11 1.396(10) .
C11 C12 1.368(10) .
C11 C15 1.482(12) .
C12 C13 1.415(12) .
C12 C16 1.503(11) .
C13 C14 1.347(11) .
C17 C18 1.362(10) .
C18 C19 1.365(9) .
C19 C20 1.379(9) .
C19 C22 1.494(9) .
C20 C21 1.366(10) .
C22 C23 1.523(9) .
C23 C24 1.548(9) .
C24 C25 1.486(9) .
C25 C26 1.354(9) .
C25 C29 1.375(9) .
C26 C27 1.385(10) .
C28 C29 1.364(11) .
