#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002307.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_7002307
loop_
_publ_author_name
'Liu, Hai-Yan'
'Wu, Hua'
'Ma, Jian-Fang'
'Yang, Jin'
'Liu, Ying-Ying'
_publ_section_title
;
 Syntheses, structures, and photoluminescence of a series of silver(I)
 sulfonates with pyrazine derivatives
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              7957
_journal_page_last               7968
_journal_paper_doi               10.1039/b905483a
_journal_year                    2009
_chemical_formula_moiety         'C11 H14 Ag N3 O4 S'
_chemical_formula_sum            'C11 H14 Ag N3 O4 S'
_chemical_formula_weight         392.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.026(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.038(3)
_cell_length_b                   13.778(5)
_cell_length_c                   13.841(6)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1332.1(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12669
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.6645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2671
_reflns_number_total             3036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905483a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7002307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.15813(3) 0.264533(18) 0.718859(14) 0.03866(10) Uani 1 1 d . . .
C1 C 0.3483(3) 0.34152(17) 0.36650(16) 0.0225(5) Uani 1 1 d . . .
C2 C 0.2984(4) 0.25287(18) 0.32290(19) 0.0269(5) Uani 1 1 d . . .
H2 H 0.2695 0.2483 0.2557 0.032 Uiso 1 1 calc R . .
C3 C 0.2924(4) 0.17120(18) 0.38093(18) 0.0287(5) Uani 1 1 d . . .
H3 H 0.2575 0.1119 0.3520 0.034 Uiso 1 1 calc R . .
C4 C 0.3372(3) 0.17603(18) 0.48101(18) 0.0261(5) Uani 1 1 d . . .
C5 C 0.3931(3) 0.26522(17) 0.52379(17) 0.0236(5) Uani 1 1 d . . .
C6 C 0.3958(3) 0.34850(18) 0.46634(16) 0.0240(5) Uani 1 1 d . . .
H6 H 0.4293 0.4082 0.4949 0.029 Uiso 1 1 calc R . .
C7 C 0.3267(4) 0.0867(2) 0.5425(2) 0.0375(6) Uani 1 1 d . . .
H7A H 0.3621 0.1029 0.6097 0.056 Uiso 0.50 1 calc PRD . .
H7B H 0.4128 0.0384 0.5232 0.056 Uiso 0.50 1 calc PR . .
H7C H 0.1984 0.0617 0.5338 0.056 Uiso 0.50 1 calc PR . .
H7D H 0.2868 0.0325 0.5014 0.056 Uiso 0.50 1 calc PR . .
H7E H 0.2360 0.0970 0.5880 0.056 Uiso 0.50 1 calc PR . .
H7F H 0.4505 0.0736 0.5773 0.056 Uiso 0.50 1 calc PR . .
C8 C -0.0698(4) 0.3395(2) 0.5181(2) 0.0354(6) Uani 1 1 d . . .
H8 H -0.0249 0.3986 0.5442 0.042 Uiso 1 1 calc R . .
C9 C -0.1413(4) 0.3352(2) 0.4208(2) 0.0358(6) Uani 1 1 d . . .
H9 H -0.1441 0.3915 0.3836 0.043 Uiso 1 1 calc R . .
C10 C -0.2021(4) 0.1752(2) 0.43699(18) 0.0312(5) Uani 1 1 d . . .
H10 H -0.2487 0.1163 0.4113 0.037 Uiso 1 1 calc R . .
C11 C -0.1307(4) 0.1802(2) 0.53410(18) 0.0318(6) Uani 1 1 d . . .
H11 H -0.1299 0.1242 0.5717 0.038 Uiso 1 1 calc R . .
N1 N 0.4375(3) 0.27221(18) 0.62575(16) 0.0302(5) Uani 1 1 d D . .
H2A H 0.507(4) 0.2254(14) 0.647(3) 0.049(11) Uiso 1 1 d D . .
H2B H 0.498(4) 0.3240(16) 0.640(2) 0.034(8) Uiso 1 1 d D . .
N2 N -0.0627(3) 0.26190(16) 0.57613(16) 0.0309(5) Uani 1 1 d . . .
N3 N -0.2065(3) 0.25286(15) 0.37869(16) 0.0286(5) Uani 1 1 d . . .
O1 O 0.1805(3) 0.43893(16) 0.22214(14) 0.0393(5) Uani 1 1 d . . .
O2 O 0.3639(3) 0.52992(14) 0.35170(14) 0.0426(5) Uani 1 1 d . . .
O3 O 0.5239(3) 0.43234(15) 0.24012(14) 0.0380(4) Uani 1 1 d . . .
O1W O 0.1413(3) 0.44920(18) 0.7263(2) 0.0504(6) Uani 1 1 d D . .
H1A H 0.238(4) 0.484(3) 0.738(3) 0.066(13) Uiso 1 1 d D . .
H1B H 0.044(5) 0.484(3) 0.744(3) 0.093(16) Uiso 1 1 d D . .
S1 S 0.35489(9) 0.44459(5) 0.29032(4) 0.02581(14) Uani 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
N3 Ag1 N2 162.13(8) 4_666 . ?
N3 Ag1 N1 103.97(8) 4_666 . ?
N2 Ag1 N1 92.78(8) . . ?
N3 Ag1 O1W 94.62(8) 4_666 . ?
N2 Ag1 O1W 91.15(8) . . ?
N1 Ag1 O1W 91.28(8) . . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 S1 121.15(19) . . ?
C2 C1 S1 118.02(18) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 120.4(2) . . ?
C5 C4 C7 120.7(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 N1 119.8(2) . . ?
C4 C5 N1 120.0(2) . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C7 H7D 109.5 . . ?
H7A C7 H7D 141.1 . . ?
H7B C7 H7D 56.3 . . ?
H7C C7 H7D 56.3 . . ?
C4 C7 H7E 109.5 . . ?
H7A C7 H7E 56.3 . . ?
H7B C7 H7E 141.1 . . ?
H7C C7 H7E 56.3 . . ?
H7D C7 H7E 109.5 . . ?
C4 C7 H7F 109.5 . . ?
H7A C7 H7F 56.3 . . ?
H7B C7 H7F 56.3 . . ?
H7C C7 H7F 141.1 . . ?
H7D C7 H7F 109.5 . . ?
H7E C7 H7F 109.5 . . ?
N2 C8 C9 122.4(3) . . ?
N2 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
N3 C9 C8 121.9(3) . . ?
N3 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
N3 C10 C11 121.8(3) . . ?
N3 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
N2 C11 C10 122.5(2) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C5 N1 Ag1 115.11(16) . . ?
C5 N1 H2A 110(2) . . ?
Ag1 N1 H2A 105(2) . . ?
C5 N1 H2B 109(2) . . ?
Ag1 N1 H2B 109(2) . . ?
H2A N1 H2B 108(3) . . ?
C11 N2 C8 115.5(2) . . ?
C11 N2 Ag1 122.98(18) . . ?
C8 N2 Ag1 117.63(18) . . ?
C9 N3 C10 115.8(2) . . ?
C9 N3 Ag1 125.94(18) . 4_565 ?
C10 N3 Ag1 118.08(18) . 4_565 ?
Ag1 O1W H1A 123(3) . . ?
Ag1 O1W H1B 126(3) . . ?
H1A O1W H1B 106(4) . . ?
O2 S1 O1 113.39(13) . . ?
O2 S1 O3 113.19(13) . . ?
O1 S1 O3 110.90(12) . . ?
O2 S1 C1 107.70(12) . . ?
O1 S1 C1 105.15(12) . . ?
O3 S1 C1 105.82(12) . . ?
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 N3 2.312(2) 4_666 ?
Ag1 N2 2.360(2) . ?
Ag1 N1 2.481(3) . ?
Ag1 O1W 2.550(3) . ?
C1 C6 1.385(3) . ?
C1 C2 1.388(3) . ?
C1 S1 1.773(2) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(3) . ?
C4 C7 1.503(4) . ?
C5 C6 1.397(3) . ?
C5 N1 1.411(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C7 H7F 0.9600 . ?
C8 N2 1.334(3) . ?
C8 C9 1.380(4) . ?
C8 H8 0.9300 . ?
C9 N3 1.332(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.338(3) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.329(4) . ?
C11 H11 0.9300 . ?
N1 H2A 0.84(2) . ?
N1 H2B 0.84(2) . ?
N3 Ag1 2.312(2) 4_565 ?
O1 S1 1.4559(19) . ?
O2 S1 1.447(2) . ?
O3 S1 1.459(2) . ?
O1W H1A 0.83(3) . ?
O1W H1B 0.89(3) . ?
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
N1 H2B O2 0.84(2) 2.23(2) 3.062(3) 169(3) 3_666
O1W H1B O1 0.89(3) 2.01(3) 2.900(3) 177(5) 3_566
O1W H1A O3 0.83(3) 2.03(3) 2.858(3) 177(4) 3_666
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.5(4) . . . . ?
S1 C1 C2 C3 179.97(19) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C2 C3 C4 C7 179.1(2) . . . . ?
C3 C4 C5 C6 2.6(4) . . . . ?
C7 C4 C5 C6 -177.7(2) . . . . ?
C3 C4 C5 N1 179.3(2) . . . . ?
C7 C4 C5 N1 -1.0(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
S1 C1 C6 C5 -178.56(18) . . . . ?
C4 C5 C6 C1 -2.0(4) . . . . ?
N1 C5 C6 C1 -178.7(2) . . . . ?
N2 C8 C9 N3 -0.5(5) . . . . ?
N3 C10 C11 N2 0.4(4) . . . . ?
C6 C5 N1 Ag1 103.7(2) . . . . ?
C4 C5 N1 Ag1 -73.0(3) . . . . ?
N3 Ag1 N1 C5 169.00(17) 4_666 . . . ?
N2 Ag1 N1 C5 -4.72(19) . . . . ?
O1W Ag1 N1 C5 -95.93(19) . . . . ?
C10 C11 N2 C8 0.6(4) . . . . ?
C10 C11 N2 Ag1 -156.6(2) . . . . ?
C9 C8 N2 C11 -0.5(4) . . . . ?
C9 C8 N2 Ag1 158.0(2) . . . . ?
N3 Ag1 N2 C11 -66.5(4) 4_666 . . . ?
N1 Ag1 N2 C11 93.3(2) . . . . ?
O1W Ag1 N2 C11 -175.4(2) . . . . ?
N3 Ag1 N2 C8 136.8(3) 4_666 . . . ?
N1 Ag1 N2 C8 -63.5(2) . . . . ?
O1W Ag1 N2 C8 27.9(2) . . . . ?
C8 C9 N3 C10 1.4(4) . . . . ?
C8 C9 N3 Ag1 177.2(2) . . . 4_565 ?
C11 C10 N3 C9 -1.4(4) . . . . ?
C11 C10 N3 Ag1 -177.5(2) . . . 4_565 ?
C6 C1 S1 O2 -15.1(2) . . . . ?
C2 C1 S1 O2 166.4(2) . . . . ?
C6 C1 S1 O1 -136.3(2) . . . . ?
C2 C1 S1 O1 45.2(2) . . . . ?
C6 C1 S1 O3 106.3(2) . . . . ?
C2 C1 S1 O3 -72.2(2) . . . . ?
