#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002311.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_7002311
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         'C15 H20 Ag N3 O3 S'
_chemical_formula_sum            'C15 H20 Ag N3 O3 S'
_chemical_formula_weight         430.27
_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                 99.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.073(2)
_cell_length_b                   8.6984(17)
_cell_length_c                   16.254(3)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1683.9(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-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     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15979
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0335
_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)+(0.0426P)²+1.0795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                3249
_reflns_number_total             3863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905483a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002311
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 0.782424(18) 0.52974(3) 0.135117(14) 0.03570(9) Uani 1 1 d . . .
C5 C 0.8295(2) 1.1397(3) 0.28409(15) 0.0265(5) Uani 1 1 d . . .
H5 H 0.8997 1.1328 0.2679 0.032 Uiso 1 1 calc R . .
C6 C 0.7819(2) 1.2835(3) 0.29267(15) 0.0262(5) Uani 1 1 d . . .
C7 C 0.6213(3) 1.4474(4) 0.3241(3) 0.0585(10) Uani 1 1 d . . .
H7A H 0.6704 1.5275 0.3112 0.088 Uiso 1 1 calc R . .
H7B H 0.6060 1.4616 0.3797 0.088 Uiso 1 1 calc R . .
H7C H 0.5522 1.4512 0.2853 0.088 Uiso 1 1 calc R . .
C8 C 0.6289(3) 0.7752(4) 0.0132(2) 0.0485(8) Uani 1 1 d . . .
H18A H 0.6957 0.7600 0.0534 0.073 Uiso 1 1 calc R . .
H18B H 0.5860 0.8582 0.0309 0.073 Uiso 1 1 calc R . .
H18C H 0.6492 0.7995 -0.0400 0.073 Uiso 1 1 calc R . .
C11 C 0.5884(3) 0.2487(4) 0.1016(2) 0.0470(8) Uani 1 1 d . . .
H16A H 0.6588 0.2782 0.1343 0.070 Uiso 1 1 calc R . .
H16B H 0.5999 0.1628 0.0669 0.070 Uiso 1 1 calc R . .
H16C H 0.5366 0.2206 0.1379 0.070 Uiso 1 1 calc R . .
C1 C 0.7733(2) 1.0073(3) 0.29944(17) 0.0279(5) Uani 1 1 d . . .
C2 C 0.6697(3) 1.0154(3) 0.3252(2) 0.0416(7) Uani 1 1 d . . .
H2 H 0.6321 0.9264 0.3365 0.050 Uiso 1 1 calc R . .
C3 C 0.6232(3) 1.1586(4) 0.3337(2) 0.0439(7) Uani 1 1 d . . .
H3 H 0.5535 1.1644 0.3508 0.053 Uiso 1 1 calc R . .
C4 C 0.6766(3) 1.2937(3) 0.31793(18) 0.0352(6) Uani 1 1 d . . .
C13 C 0.9721(2) 0.6394(3) 0.02651(16) 0.0298(5) Uani 1 1 d . . .
C14 C 0.9458(2) 0.3766(3) 0.02363(17) 0.0317(6) Uani 1 1 d . . .
C15 C 0.8864(3) 0.2407(4) 0.0508(2) 0.0508(8) Uani 1 1 d . . .
H12A H 0.8328 0.2740 0.0847 0.076 Uiso 1 1 calc R . .
H12B H 0.9399 0.1730 0.0827 0.076 Uiso 1 1 calc R . .
H12C H 0.8482 0.1873 0.0028 0.076 Uiso 1 1 calc R . .
C12 C 0.9404(3) 0.7943(3) 0.05472(19) 0.0374(6) Uani 1 1 d . . .
H13A H 0.8826 0.7834 0.0884 0.056 Uiso 1 1 calc R . .
H13B H 0.9132 0.8567 0.0070 0.056 Uiso 1 1 calc R . .
H13C H 1.0050 0.8422 0.0869 0.056 Uiso 1 1 calc R . .
C9 C 0.5602(2) 0.6318(3) 0.00586(17) 0.0316(6) Uani 1 1 d . . .
C10 C 0.5418(2) 0.3805(3) 0.04807(17) 0.0310(6) Uani 1 1 d . . .
N2 N 0.9185(2) 0.5160(3) 0.04966(15) 0.0321(5) Uani 1 1 d . . .
N3 N 0.6011(2) 0.5112(3) 0.05330(15) 0.0312(5) Uani 1 1 d . . .
O1 O 0.7542(2) 0.7680(2) 0.20754(13) 0.0467(6) Uani 1 1 d . . .
O2 O 0.8210(2) 0.7311(2) 0.35386(13) 0.0439(5) Uani 1 1 d . . .
O3 O 0.9415(2) 0.8470(3) 0.26739(17) 0.0510(6) Uani 1 1 d . . .
S1 S 0.82835(6) 0.82426(7) 0.28143(4) 0.02986(15) Uani 1 1 d . . .
N1 N 0.8361(2) 1.4173(3) 0.27068(16) 0.0312(5) Uani 1 1 d . . .
HN1 H 0.825(3) 1.495(4) 0.303(2) 0.028(8) Uiso 1 1 d . . .
HN2 H 0.904(3) 1.403(4) 0.2673(19) 0.034(8) 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
N2 Ag1 N3 109.83(8) . . ?
N2 Ag1 N1 114.65(9) . 1_545 ?
N3 Ag1 N1 124.91(9) . 1_545 ?
N2 Ag1 O1 120.13(8) . . ?
N3 Ag1 O1 98.02(8) . . ?
N1 Ag1 O1 86.62(8) 1_545 . ?
C1 C5 C6 120.6(3) . . ?
C1 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C4 119.7(2) . . ?
C5 C6 N1 120.0(2) . . ?
C4 C6 N1 120.2(2) . . ?
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 . . ?
C9 C8 H18A 109.5 . . ?
C9 C8 H18B 109.5 . . ?
H18A C8 H18B 109.5 . . ?
C9 C8 H18C 109.5 . . ?
H18A C8 H18C 109.5 . . ?
H18B C8 H18C 109.5 . . ?
C10 C11 H16A 109.5 . . ?
C10 C11 H16B 109.5 . . ?
H16A C11 H16B 109.5 . . ?
C10 C11 H16C 109.5 . . ?
H16A C11 H16C 109.5 . . ?
H16B C11 H16C 109.5 . . ?
C5 C1 C2 120.5(2) . . ?
C5 C1 S1 120.8(2) . . ?
C2 C1 S1 118.6(2) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 122.5(3) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C6 118.2(3) . . ?
C3 C4 C7 121.1(3) . . ?
C6 C4 C7 120.6(3) . . ?
N2 C13 C14 120.6(3) . 3_765 ?
N2 C13 C12 118.5(3) . . ?
C14 C13 C12 120.9(3) 3_765 . ?
N2 C14 C13 120.7(3) . 3_765 ?
N2 C14 C15 118.0(3) . . ?
C13 C14 C15 121.3(3) 3_765 . ?
C14 C15 H12A 109.5 . . ?
C14 C15 H12B 109.5 . . ?
H12A C15 H12B 109.5 . . ?
C14 C15 H12C 109.5 . . ?
H12A C15 H12C 109.5 . . ?
H12B C15 H12C 109.5 . . ?
C13 C12 H13A 109.5 . . ?
C13 C12 H13B 109.5 . . ?
H13A C12 H13B 109.5 . . ?
C13 C12 H13C 109.5 . . ?
H13A C12 H13C 109.5 . . ?
H13B C12 H13C 109.5 . . ?
N3 C9 C10 120.2(3) . 3_665 ?
N3 C9 C8 117.3(2) . . ?
C10 C9 C8 122.5(3) 3_665 . ?
N3 C10 C9 120.9(3) . 3_665 ?
N3 C10 C11 117.9(2) . . ?
C9 C10 C11 121.2(3) 3_665 . ?
C13 N2 C14 118.7(2) . . ?
C13 N2 Ag1 123.29(19) . . ?
C14 N2 Ag1 117.99(19) . . ?
C10 N3 C9 118.9(2) . . ?
C10 N3 Ag1 121.88(18) . . ?
C9 N3 Ag1 119.07(18) . . ?
S1 O1 Ag1 124.58(13) . . ?
O3 S1 O2 113.23(15) . . ?
O3 S1 O1 112.77(15) . . ?
O2 S1 O1 111.79(14) . . ?
O3 S1 C1 107.17(13) . . ?
O2 S1 C1 107.19(13) . . ?
O1 S1 C1 103.99(13) . . ?
C6 N1 Ag1 120.16(17) . 1_565 ?
C6 N1 HN1 111(2) . . ?
Ag1 N1 HN1 101(2) 1_565 . ?
C6 N1 HN2 113(2) . . ?
Ag1 N1 HN2 97(2) 1_565 . ?
HN1 N1 HN2 114(3) . . ?
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 N2 2.321(2) . ?
Ag1 N3 2.373(2) . ?
Ag1 N1 2.401(2) 1_545 ?
Ag1 O1 2.435(2) . ?
C5 C1 1.380(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C6 C4 1.402(4) . ?
C6 N1 1.410(3) . ?
C7 C4 1.505(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.492(4) . ?
C8 H18A 0.9600 . ?
C8 H18B 0.9600 . ?
C8 H18C 0.9600 . ?
C11 C10 1.492(4) . ?
C11 H16A 0.9600 . ?
C11 H16B 0.9600 . ?
C11 H16C 0.9600 . ?
C1 C2 1.385(4) . ?
C1 S1 1.768(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C13 N2 1.339(4) . ?
C13 C14 1.389(4) 3_765 ?
C13 C12 1.493(4) . ?
C14 N2 1.343(4) . ?
C14 C13 1.389(4) 3_765 ?
C14 C15 1.487(4) . ?
C15 H12A 0.9600 . ?
C15 H12B 0.9600 . ?
C15 H12C 0.9600 . ?
C12 H13A 0.9600 . ?
C12 H13B 0.9600 . ?
C12 H13C 0.9600 . ?
C9 N3 1.347(4) . ?
C9 C10 1.394(4) 3_665 ?
C10 N3 1.339(4) . ?
C10 C9 1.394(4) 3_665 ?
O1 S1 1.460(2) . ?
O2 S1 1.444(2) . ?
O3 S1 1.435(2) . ?
N1 Ag1 2.401(2) 1_565 ?
N1 HN1 0.88(3) . ?
N1 HN2 0.84(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 HN1 O2 0.88(3) 2.22(3) 3.065(3) 162(3) 1_565
N1 HN2 O3 0.84(3) 2.09(3) 2.917(4) 167(3) 2_755
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
C1 C5 C6 C4 0.6(4) . . . . ?
C1 C5 C6 N1 -175.1(2) . . . . ?
C6 C5 C1 C2 -1.3(4) . . . . ?
C6 C5 C1 S1 175.4(2) . . . . ?
C5 C1 C2 C3 1.1(5) . . . . ?
S1 C1 C2 C3 -175.6(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C6 -0.3(5) . . . . ?
C2 C3 C4 C7 177.2(4) . . . . ?
C5 C6 C4 C3 0.1(4) . . . . ?
N1 C6 C4 C3 175.9(3) . . . . ?
C5 C6 C4 C7 -177.4(3) . . . . ?
N1 C6 C4 C7 -1.6(4) . . . . ?
C14 C13 N2 C14 0.1(4) 3_765 . . . ?
C12 C13 N2 C14 179.2(2) . . . . ?
C14 C13 N2 Ag1 178.88(19) 3_765 . . . ?
C12 C13 N2 Ag1 -2.0(3) . . . . ?
C13 C14 N2 C13 -0.1(4) 3_765 . . . ?
C15 C14 N2 C13 179.2(3) . . . . ?
C13 C14 N2 Ag1 -178.9(2) 3_765 . . . ?
C15 C14 N2 Ag1 0.4(3) . . . . ?
N3 Ag1 N2 C13 101.4(2) . . . . ?
N1 Ag1 N2 C13 -112.1(2) 1_545 . . . ?
O1 Ag1 N2 C13 -11.0(2) . . . . ?
N3 Ag1 N2 C14 -79.9(2) . . . . ?
N1 Ag1 N2 C14 66.7(2) 1_545 . . . ?
O1 Ag1 N2 C14 167.72(18) . . . . ?
C9 C10 N3 C9 0.5(4) 3_665 . . . ?
C11 C10 N3 C9 -179.7(3) . . . . ?
C9 C10 N3 Ag1 -174.4(2) 3_665 . . . ?
C11 C10 N3 Ag1 5.4(4) . . . . ?
C10 C9 N3 C10 -0.5(4) 3_665 . . . ?
C8 C9 N3 C10 -179.8(3) . . . . ?
C10 C9 N3 Ag1 174.6(2) 3_665 . . . ?
C8 C9 N3 Ag1 -4.7(4) . . . . ?
N2 Ag1 N3 C10 101.8(2) . . . . ?
N1 Ag1 N3 C10 -40.6(2) 1_545 . . . ?
O1 Ag1 N3 C10 -132.1(2) . . . . ?
N2 Ag1 N3 C9 -73.1(2) . . . . ?
N1 Ag1 N3 C9 144.46(19) 1_545 . . . ?
O1 Ag1 N3 C9 53.0(2) . . . . ?
N2 Ag1 O1 S1 -75.84(18) . . . . ?
N3 Ag1 O1 S1 165.62(17) . . . . ?
N1 Ag1 O1 S1 40.83(17) 1_545 . . . ?
Ag1 O1 S1 O3 58.96(19) . . . . ?
Ag1 O1 S1 O2 -70.0(2) . . . . ?
Ag1 O1 S1 C1 174.72(15) . . . . ?
C5 C1 S1 O3 11.4(3) . . . . ?
C2 C1 S1 O3 -171.9(3) . . . . ?
C5 C1 S1 O2 133.3(2) . . . . ?
C2 C1 S1 O2 -50.1(3) . . . . ?
C5 C1 S1 O1 -108.2(2) . . . . ?
C2 C1 S1 O1 68.5(3) . . . . ?
C5 C6 N1 Ag1 95.9(3) . . . 1_565 ?
C4 C6 N1 Ag1 -79.9(3) . . . 1_565 ?
