#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216445.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_7216445
loop_
_publ_author_name
'Zhao, Fangfang'
'Dong, Huan'
'Liu, BeiBei'
'Zhang, Guangju'
'Huang, Hui'
'Hu, Hailiang'
'Liu, Yang'
'Kang, Zhenhui'
_publ_section_title
;
 Tuning luminescence via transition metal-directed strategy in
 coordination polymers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4422
_journal_paper_doi               10.1039/c3ce42566e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         Ag(C7H5O4NSCl)(C10H8N2)
_chemical_formula_sum            'C17 H13 Ag Cl N3 O4 S'
_chemical_formula_weight         498.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.045(2)
_cell_angle_beta                 70.9170(10)
_cell_angle_gamma                76.493(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4679(7)
_cell_length_b                   10.8411(10)
_cell_length_c                   11.3461(11)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.171
_cell_measurement_theta_min      2.931
_cell_volume                     833.10(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5739
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_correction_T_min  0.7498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0260
_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)+(0.0313P)²+0.5938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                3551
_reflns_number_total             4004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42566e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag 0.40702(3) 0.442959(18) 0.421869(15) 0.01839(6) Uani 1 1 d .
Cl1 Cl 1.55309(8) 0.02138(5) 0.23592(5) 0.01841(12) Uani 1 1 d .
S1 S 1.17990(8) 0.02394(5) 0.13719(5) 0.01396(11) Uani 1 1 d .
O1 O 0.7308(2) 0.27720(16) 0.62928(15) 0.0177(3) Uani 1 1 d .
O2 O 0.6122(2) 0.23122(16) 0.48899(16) 0.0181(3) Uani 1 1 d .
O3 O 0.9881(2) 0.01334(18) 0.14583(16) 0.0205(4) Uani 1 1 d .
O4 O 1.2779(2) 0.11181(16) 0.03375(15) 0.0194(3) Uani 1 1 d .
N1 N 1.3121(3) -0.1160(2) 0.1317(2) 0.0166(4) Uani 1 1 d .
H1A H 1.286(5) -0.164(3) 0.193(3) 0.022(8) Uiso 1 1 d .
H1B H 1.436(6) -0.115(3) 0.099(3) 0.036(9) Uiso 1 1 d .
N2 N 0.5658(3) 0.44600(19) 0.22388(18) 0.0154(4) Uani 1 1 d .
N3 N 0.1955(3) 0.42845(18) 0.60501(17) 0.0137(4) Uani 1 1 d .
C1 C 0.9462(3) 0.1668(2) 0.4639(2) 0.0125(4) Uani 1 1 d D
C2 C 0.9758(3) 0.1205(2) 0.3528(2) 0.0127(4) Uani 1 1 d .
H2 H 0.875(4) 0.118(3) 0.325(3) 0.018(7) Uiso 1 1 d .
C3 C 1.1604(3) 0.0749(2) 0.2809(2) 0.0135(4) Uani 1 1 d .
C4 C 1.3181(3) 0.0739(2) 0.3219(2) 0.0143(4) Uani 1 1 d .
C5 C 1.2909(3) 0.1162(2) 0.4346(2) 0.0155(4) Uani 1 1 d .
H5 H 1.392(5) 0.113(3) 0.461(3) 0.025(8) Uiso 1 1 d .
C6 C 1.1053(3) 0.1625(2) 0.5048(2) 0.0148(4) Uani 1 1 d .
H6 H 1.082(4) 0.191(3) 0.586(3) 0.019(7) Uiso 1 1 d .
C7 C 0.7458(3) 0.2284(2) 0.5343(2) 0.0136(4) Uani 1 1 d D
C8 C 0.5892(3) 0.5533(2) 0.1389(2) 0.0153(4) Uani 1 1 d .
H8 H 0.538(5) 0.625(3) 0.165(3) 0.030(9) Uiso 1 1 d .
C9 C 0.7051(3) 0.5516(2) 0.0153(2) 0.0147(4) Uani 1 1 d .
H9 H 0.721(4) 0.624(3) -0.039(3) 0.019(7) Uiso 1 1 d .
C10 C 0.7997(3) 0.4340(2) -0.0243(2) 0.0127(4) Uani 1 1 d .
C11 C 0.7683(3) 0.3223(2) 0.0632(2) 0.0153(4) Uani 1 1 d .
H11A H 0.8235 0.2420 0.0395 0.018 Uiso 1 1 calc R
C12 C 0.6544(3) 0.3323(2) 0.1853(2) 0.0162(4) Uani 1 1 d .
H12 H 0.636(5) 0.260(3) 0.247(3) 0.026(8) Uiso 1 1 d .
C13 C 0.0457(3) 0.5247(2) 0.6293(2) 0.0146(4) Uani 1 1 d .
H13 H 0.040(4) 0.588(3) 0.560(3) 0.022(7) Uiso 1 1 d .
C14 C -0.0861(3) 0.5301(2) 0.7470(2) 0.0131(4) Uani 1 1 d .
H14 H -0.184(5) 0.600(3) 0.757(3) 0.023(7) Uiso 1 1 d .
C15 C -0.0694(3) 0.4291(2) 0.8459(2) 0.0117(4) Uani 1 1 d .
C16 C 0.0807(3) 0.3247(2) 0.8187(2) 0.0143(4) Uani 1 1 d .
H16 H 0.100(4) 0.252(3) 0.884(3) 0.017(7) Uiso 1 1 d .
C17 C 0.2109(3) 0.3295(2) 0.6989(2) 0.0144(4) Uani 1 1 d .
H17 H 0.315(4) 0.262(3) 0.683(3) 0.020(7) 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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_3
N3 Ag1 N2 166.08(7) .
N3 Ag1 O2 91.40(6) .
N2 Ag1 O2 92.71(6) .
N3 Ag1 Ag1 78.76(5) 2_666
N2 Ag1 Ag1 114.90(5) 2_666
O2 Ag1 Ag1 83.82(4) 2_666
O3 S1 O4 118.48(11) .
O3 S1 N1 108.65(11) .
O4 S1 N1 107.49(11) .
O3 S1 C3 105.26(10) .
O4 S1 C3 107.66(10) .
N1 S1 C3 109.01(11) .
C7 O2 Ag1 121.61(15) .
S1 N1 H1A 114(2) .
S1 N1 H1B 114(2) .
H1A N1 H1B 114(3) .
C8 N2 C12 117.98(19) .
C8 N2 Ag1 124.38(16) .
C12 N2 Ag1 117.56(15) .
C13 N3 C17 117.84(19) .
C13 N3 Ag1 119.05(15) .
C17 N3 Ag1 123.03(15) .
C2 C1 C6 118.7(2) .
C2 C1 C7 120.2(2) .
C6 C1 C7 120.9(2) .
C3 C2 C1 121.0(2) .
C3 C2 H2 117.7(18) .
C1 C2 H2 121.3(18) .
C2 C3 C4 119.4(2) .
C2 C3 S1 116.65(17) .
C4 C3 S1 123.90(17) .
C5 C4 C3 120.4(2) .
C5 C4 Cl1 117.47(18) .
C3 C4 Cl1 122.14(17) .
C4 C5 C6 119.4(2) .
C4 C5 H5 120(2) .
C6 C5 H5 121(2) .
C5 C6 C1 121.1(2) .
C5 C6 H6 120.9(17) .
C1 C6 H6 118.0(17) .
O2 C7 O1 126.1(2) .
O2 C7 C1 116.64(19) .
O1 C7 C1 117.1(2) .
N2 C8 C9 122.6(2) .
N2 C8 H8 117(2) .
C9 C8 H8 120(2) .
C8 C9 C10 119.5(2) .
C8 C9 H9 121.0(19) .
C10 C9 H9 119.5(19) .
C11 C10 C9 117.6(2) .
C11 C10 C15 121.5(2) 1_654
C9 C10 C15 120.9(2) 1_654
C12 C11 C10 119.3(2) .
C12 C11 H11A 120.4 .
C10 C11 H11A 120.4 .
N2 C12 C11 122.9(2) .
N2 C12 H12 115.4(19) .
C11 C12 H12 122(2) .
N3 C13 C14 123.2(2) .
N3 C13 H13 113.8(19) .
C14 C13 H13 123.0(19) .
C13 C14 C15 119.4(2) .
C13 C14 H14 118.6(19) .
C15 C14 H14 122.0(19) .
C14 C15 C16 117.4(2) .
C14 C15 C10 121.4(2) 1_456
C16 C15 C10 121.2(2) 1_456
C17 C16 C15 119.3(2) .
C17 C16 H16 119.7(17) .
C15 C16 H16 120.8(17) .
N3 C17 C16 122.7(2) .
N3 C17 H17 118.6(18) .
C16 C17 H17 118.7(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.1590(19) .
Ag1 N2 2.1672(19) .
Ag1 O2 2.5561(17) .
Ag1 Ag1 3.1618(4) 2_666
Cl1 C4 1.738(2) .
S1 O3 1.4336(17) .
S1 O4 1.4432(17) .
S1 N1 1.607(2) .
S1 C3 1.788(2) .
O1 C7 1.266(3) .
O2 C7 1.255(3) .
N1 H1A 0.77(3) .
N1 H1B 0.88(4) .
N2 C8 1.340(3) .
N2 C12 1.349(3) .
N3 C13 1.341(3) .
N3 C17 1.345(3) .
C1 C2 1.393(3) .
C1 C6 1.397(3) .
C1 C7 1.521(3) .
C2 C3 1.392(3) .
C2 H2 0.92(3) .
C3 C4 1.397(3) .
C4 C5 1.391(3) .
C5 C6 1.392(3) .
C5 H5 0.89(3) .
C6 H6 0.99(3) .
C8 C9 1.388(3) .
C8 H8 0.85(3) .
C9 C10 1.398(3) .
C9 H9 0.89(3) .
C10 C11 1.396(3) .
C10 C15 1.482(3) 1_654
C11 C12 1.382(3) .
C11 H11A 0.9300 .
C12 H12 0.93(3) .
C13 C14 1.380(3) .
C13 H13 0.93(3) .
C14 C15 1.396(3) .
C14 H14 0.92(3) .
C15 C16 1.404(3) .
C15 C10 1.482(3) 1_456
C16 C17 1.387(3) .
C16 H16 0.98(3) .
C17 H17 0.94(3) .
