#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000735.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_7000735
loop_
_publ_author_name
'Lü, Jian'
'Gao, Shui-Ying'
'Lin, Jing-Xiang'
'Shi, Lin-Xi'
'Cao, Rong'
'Batten, Stuart R.'
_publ_section_title
;
 Systematic investigation on the coordination chemistry of a sulfonated
 monoazo dye: Ligand-dominated d- and f-block derivatives
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1944
_journal_page_last               1953
_journal_paper_doi               10.1039/b814774d
_journal_year                    2009
_chemical_formula_sum            'C12 H10 Ag N3 O3 S'
_chemical_formula_weight         384.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.837(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.813(5)
_cell_length_b                   9.088(3)
_cell_length_c                   9.457(3)
_cell_measurement_reflns_used    2886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.63
_cell_volume                     1271.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9617
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trunk
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.789
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.789
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2467
_reflns_number_total             2886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B814774d.txt
_cod_data_source_block           Compd4
_cod_original_cell_volume        1271.6(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1 Ag 0.478601(13) 0.20471(2) 0.10153(2) 0.04097(12) Uani 1 1 d . . .
S1 S 0.39050(4) -0.11598(6) 0.15019(6) 0.02635(15) Uani 1 1 d . . .
C1 C 0.27491(15) -0.1123(2) 0.1863(2) 0.0269(4) Uani 1 1 d . . .
C6 C 0.24530(18) -0.1805(3) 0.3083(3) 0.0350(5) Uani 1 1 d . . .
C2 C 0.21473(17) -0.0367(3) 0.0969(3) 0.0351(5) Uani 1 1 d . . .
O1 O 0.43428(13) -0.0064(2) 0.24389(19) 0.0390(4) Uani 1 1 d . . .
N3 N -0.02571(14) -0.1351(2) 0.3813(2) 0.0345(4) Uani 1 1 d . . .
C7 C -0.12044(16) -0.1196(3) 0.3968(3) 0.0306(5) Uani 1 1 d . . .
C4 C 0.09408(16) -0.1002(3) 0.2467(3) 0.0325(5) Uani 1 1 d . . .
C8 C -0.17854(17) -0.0512(3) 0.2981(3) 0.0334(5) Uani 1 1 d . . .
N2 N -0.00052(14) -0.0866(3) 0.2659(2) 0.0383(5) Uani 1 1 d . . .
C10 C -0.30353(16) -0.1010(2) 0.4424(2) 0.0270(5) Uani 1 1 d . . .
C3 C 0.12392(18) -0.0313(3) 0.1269(3) 0.0384(6) Uani 1 1 d . . .
C12 C -0.15417(19) -0.1764(3) 0.5201(3) 0.0352(5) Uani 1 1 d . . .
C11 C -0.24574(18) -0.1677(3) 0.5426(3) 0.0329(5) Uani 1 1 d . . .
C9 C -0.26980(17) -0.0423(3) 0.3195(3) 0.0339(5) Uani 1 1 d . . .
C5 C 0.15478(19) -0.1746(3) 0.3384(3) 0.0365(6) Uani 1 1 d . . .
N1 N -0.39838(14) -0.0927(2) 0.4627(2) 0.0315(4) Uani 1 1 d . . .
O3 O 0.42349(13) -0.2640(2) 0.1809(2) 0.0397(4) Uani 1 1 d . . .
O2 O 0.39646(12) -0.0754(2) 0.00202(18) 0.0403(4) Uani 1 1 d . . .
H11A H -0.271(2) -0.204(3) 0.632(3) 0.036(8) Uiso 1 1 d . . .
H12A H -0.122(2) -0.218(3) 0.578(3) 0.033(8) Uiso 1 1 d . . .
H2A H 0.235(2) 0.030(3) 0.022(4) 0.052(9) Uiso 1 1 d . . .
H5A H 0.132(3) -0.210(3) 0.417(4) 0.059(12) Uiso 1 1 d . . .
H8A H -0.158(2) -0.017(3) 0.222(3) 0.039(8) Uiso 1 1 d . . .
H6A H 0.285(2) -0.228(3) 0.368(3) 0.039(8) Uiso 1 1 d . . .
H1B H -0.422(2) -0.030(3) 0.404(4) 0.044(8) Uiso 1 1 d . . .
H1A H -0.403(3) -0.092(4) 0.559(4) 0.064(11) Uiso 1 1 d . . .
H9A H -0.309(3) -0.009(3) 0.241(4) 0.053(9) Uiso 1 1 d . . .
H3A H 0.074(3) 0.025(4) 0.066(4) 0.058(10) Uiso 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'
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N1 Ag1 O2 133.22(7) 2 3_655 ?
N1 Ag1 O1 129.35(7) 2 . ?
O2 Ag1 O1 94.16(7) 3_655 . ?
N1 Ag1 O3 114.13(8) 2 2_655 ?
O2 Ag1 O3 87.94(7) 3_655 2_655 ?
O1 Ag1 O3 78.19(6) . 2_655 ?
O3 S1 O2 113.00(12) . . ?
O3 S1 O1 111.94(12) . . ?
O2 S1 O1 111.36(12) . . ?
O3 S1 C1 107.37(11) . . ?
O2 S1 C1 106.71(11) . . ?
O1 S1 C1 105.98(11) . . ?
C2 C1 C6 120.4(2) . . ?
C2 C1 S1 119.62(17) . . ?
C6 C1 S1 119.91(19) . . ?
C5 C6 C1 119.9(2) . . ?
C1 C2 C3 119.6(2) . . ?
S1 O1 Ag1 108.83(10) . . ?
N2 N3 C7 113.1(2) . . ?
C12 C7 C8 119.6(2) . . ?
C12 C7 N3 116.5(2) . . ?
C8 C7 N3 123.9(2) . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 N2 114.8(2) . . ?
C5 C4 N2 124.8(2) . . ?
C7 C8 C9 120.6(2) . . ?
N3 N2 C4 114.7(2) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 N1 120.6(2) . . ?
C9 C10 N1 119.1(2) . . ?
C4 C3 C2 120.1(2) . . ?
C7 C12 C11 120.2(2) . . ?
C10 C11 C12 119.8(2) . . ?
C10 C9 C8 119.6(2) . . ?
C6 C5 C4 119.5(2) . . ?
C10 N1 Ag1 115.35(14) . 2_545 ?
S1 O3 Ag1 116.72(11) . 2_645 ?
S1 O2 Ag1 110.35(11) . 3_655 ?
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 N1 2.259(2) 2 ?
Ag1 O2 2.4383(19) 3_655 ?
Ag1 O1 2.452(2) . ?
Ag1 O3 2.474(2) 2_655 ?
S1 O3 1.455(2) . ?
S1 O2 1.4560(18) . ?
S1 O1 1.4632(19) . ?
S1 C1 1.763(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.399(3) . ?
C6 C5 1.385(4) . ?
C2 C3 1.389(3) . ?
N3 N2 1.250(3) . ?
N3 C7 1.425(3) . ?
C7 C12 1.390(4) . ?
C7 C8 1.385(4) . ?
C4 C3 1.386(3) . ?
C4 C5 1.393(4) . ?
C4 N2 1.427(3) . ?
C8 C9 1.379(3) . ?
C10 C11 1.385(4) . ?
C10 C9 1.394(3) . ?
C10 N1 1.430(3) . ?
C12 C11 1.386(4) . ?
N1 Ag1 2.259(2) 2_545 ?
O3 Ag1 2.474(2) 2_645 ?
O2 Ag1 2.4383(19) 3_655 ?
