#------------------------------------------------------------------------------
#$Date: 2018-10-12 18:39:57 +0300 (Fri, 12 Oct 2018) $
#$Revision: 211418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/10/7041086.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_7041086
loop_
_publ_author_name
'Liu, Guang-Ning'
'Li, Ke'
'Fan, Qing-Shun'
'Sun, Hui'
'Li, Xin-Yu'
'Han, Xiao-Nan'
'Li, Yu'
'Zhang, Zhen-Wei'
'Li, Cuncheng'
_publ_section_title
;
 A simultaneous disulfide bond cleavage, N,S-bialkylation/N-protonation
 and self-assembly reaction: syntheses, structures and properties of two
 hybrid iodoargentates with thiazolyl-based heterocycles.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19062
_journal_page_last               19071
_journal_paper_doi               10.1039/c6dt03776c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'Ag2 I3, C11 H14 N S2'
_chemical_formula_sum            'C11 H14 Ag2 I3 N S2'
_chemical_formula_weight         820.79
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-10-28 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                104.629(5)
_cell_angle_beta                 101.706(5)
_cell_angle_gamma                91.505(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1826(4)
_cell_length_b                   9.6289(5)
_cell_length_c                   12.5403(8)
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9690
_cell_measurement_theta_min      3.3640
_cell_volume                     932.99(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9051
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.226
_exptl_absorpt_coefficient_mu    7.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,                        
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.922
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2838
_reflns_number_total             3462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03776c2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041086--7041087.cif.
;
_cod_database_code               7041086
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   'not measured'
_shelx_estimated_absorpt_t_min   'not measured'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B)
2.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C11(H11A,H11B,H11C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ag1 Ag -0.29170(3) -0.02187(4) 0.08466(3) 0.05603(10) Uani 1 1 d .
Ag2 Ag 0.08470(3) -0.04479(4) 0.10144(3) 0.05170(9) Uani 1 1 d .
I1 I -0.09952(3) -0.18096(3) 0.21513(2) 0.04950(8) Uani 1 1 d .
I2 I -0.07322(3) 0.23928(3) 0.11883(2) 0.03889(7) Uani 1 1 d .
I3 I -0.58257(3) 0.08776(3) 0.15970(2) 0.03871(7) Uani 1 1 d .
S1 S 0.61823(12) 0.46627(10) 0.26275(8) 0.0409(3) Uani 1 1 d .
S2 S 0.45248(12) 0.74518(11) 0.26441(8) 0.0446(3) Uani 1 1 d .
N1 N 0.6137(3) 0.6615(3) 0.4416(2) 0.0330(8) Uani 1 1 d .
C1 C 0.7133(4) 0.4378(4) 0.3915(3) 0.0368(10) Uani 1 1 d .
C2 C 0.7950(4) 0.3174(4) 0.4119(3) 0.0418(11) Uani 1 1 d .
H2 H 0.8034 0.2387 0.3531 0.050 Uiso 1 1 calc R
C3 C 0.8625(4) 0.3210(4) 0.5235(3) 0.0462(11) Uani 1 1 d .
H3 H 0.9164 0.2427 0.5400 0.055 Uiso 1 1 calc R
C4 C 0.8508(4) 0.4392(4) 0.6106(3) 0.0490(12) Uani 1 1 d .
H4 H 0.8987 0.4383 0.6843 0.059 Uiso 1 1 calc R
C5 C 0.7717(4) 0.5575(4) 0.5924(3) 0.0435(11) Uani 1 1 d .
H5 H 0.7651 0.6359 0.6520 0.052 Uiso 1 1 calc R
C6 C 0.7012(4) 0.5553(4) 0.4807(3) 0.0333(9) Uani 1 1 d .
C7 C 0.5906(4) 0.8006(4) 0.5172(3) 0.0452(12) Uani 1 1 d .
H7A H 0.5734 0.7853 0.5878 0.054 Uiso 1 1 calc R
H7B H 0.4910 0.8391 0.4828 0.054 Uiso 1 1 calc R
C8 C 0.7393(5) 0.9091(5) 0.5412(4) 0.0691(16) Uani 1 1 d .
H8A H 0.7191 0.9978 0.5906 0.104 Uiso 1 1 calc R
H8B H 0.8378 0.8723 0.5767 0.104 Uiso 1 1 calc R
H8C H 0.7554 0.9261 0.4717 0.104 Uiso 1 1 calc R
C9 C 0.5623(4) 0.6304(4) 0.3303(3) 0.0327(9) Uani 1 1 d .
C10 C 0.4082(4) 0.6432(4) 0.1166(3) 0.0473(12) Uani 1 1 d .
H10A H 0.3809 0.7094 0.0699 0.057 Uiso 1 1 calc R
H10B H 0.5087 0.5995 0.0998 0.057 Uiso 1 1 calc R
C11 C 0.2666(5) 0.5266(5) 0.0851(4) 0.0590(14) Uani 1 1 d .
H11A H 0.2505 0.4777 0.0064 0.089 Uiso 1 1 calc R
H11B H 0.2936 0.4590 0.1294 0.089 Uiso 1 1 calc R
H11C H 0.1657 0.5690 0.0995 0.089 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'
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'
I I -0.4742 1.8119 '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
Ag2 Ag1 Ag2 55.474(12) . 2
I1 Ag1 Ag2 56.433(11) . .
I1 Ag1 Ag2 109.350(13) . 2
I1 Ag1 I2 103.904(12) . .
I1 Ag1 I3 130.118(15) . 2_455
I1 Ag1 I3 116.198(15) . .
I2 Ag1 Ag2 54.844(10) . 2
I2 Ag1 Ag2 60.721(11) . .
I3 Ag1 Ag2 133.411(15) . 2
I3 Ag1 Ag2 155.101(14) . .
I3 Ag1 Ag2 101.634(13) 2_455 .
I3 Ag1 Ag2 53.812(10) 2_455 2
I3 Ag1 I2 103.316(13) . .
I3 Ag1 I2 99.619(15) 2_455 .
I3 Ag1 I3 99.839(12) . 2_455
Ag1 Ag2 Ag1 124.526(12) . 2
Ag2 Ag2 Ag1 66.682(13) 2 .
Ag2 Ag2 Ag1 57.845(13) 2 2
Ag2 Ag2 I2 57.698(13) 2 .
I1 Ag2 Ag1 163.251(14) . 2
I1 Ag2 Ag1 57.041(11) . .
I1 Ag2 Ag2 120.551(16) . 2
I1 Ag2 I2 101.876(13) . .
I1 Ag2 I2 107.872(14) . 2
I1 Ag2 I3 132.698(14) . 1_655
I2 Ag2 Ag1 98.868(12) 2 .
I2 Ag2 Ag1 57.563(10) . .
I2 Ag2 Ag1 90.863(13) . 2
I2 Ag2 Ag1 55.784(10) 2 2
I2 Ag2 Ag2 62.072(13) 2 2
I2 Ag2 I2 119.770(13) 2 .
I3 Ag2 Ag1 55.968(10) 1_655 2
I3 Ag2 Ag1 150.216(15) 1_655 .
I3 Ag2 Ag2 105.548(18) 1_655 2
I3 Ag2 I2 93.475(12) 1_655 .
I3 Ag2 I2 102.234(12) 1_655 2
Ag2 I1 Ag1 66.526(12) . .
Ag1 I2 Ag2 61.716(10) . .
Ag2 I2 Ag1 69.373(12) 2 .
Ag2 I2 Ag2 60.231(13) 2 .
Ag1 I3 Ag1 80.161(12) . 2_455
Ag2 I3 Ag1 128.740(13) 1_455 .
Ag2 I3 Ag1 70.220(12) 1_455 2_455
C9 S1 C1 90.51(17) . .
C9 S2 C10 102.49(17) . .
C6 N1 C7 122.7(3) . .
C9 N1 C6 114.3(3) . .
C9 N1 C7 122.9(3) . .
C2 C1 S1 128.2(3) . .
C6 C1 S1 111.0(3) . .
C6 C1 C2 120.8(3) . .
C1 C2 H2 121.4 . .
C3 C2 C1 117.2(3) . .
C3 C2 H2 121.4 . .
C2 C3 H3 119.5 . .
C4 C3 C2 121.0(4) . .
C4 C3 H3 119.5 . .
C3 C4 H4 118.7 . .
C5 C4 C3 122.6(4) . .
C5 C4 H4 118.7 . .
C4 C5 H5 121.4 . .
C4 C5 C6 117.3(3) . .
C6 C5 H5 121.4 . .
N1 C6 C1 111.3(3) . .
N1 C6 C5 127.7(3) . .
C1 C6 C5 121.1(3) . .
N1 C7 H7A 109.2 . .
N1 C7 H7B 109.2 . .
N1 C7 C8 112.2(3) . .
H7A C7 H7B 107.9 . .
C8 C7 H7A 109.2 . .
C8 C7 H7B 109.2 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
S2 C9 S1 124.9(2) . .
N1 C9 S1 112.9(3) . .
N1 C9 S2 122.2(3) . .
S2 C10 H10A 108.7 . .
S2 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C11 C10 S2 114.1(3) . .
C11 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag2 3.3212(5) 2
Ag1 Ag2 3.0619(4) .
Ag1 I1 2.8009(5) .
Ag1 I2 2.9345(4) .
Ag1 I3 2.8642(4) .
Ag1 I3 2.9250(5) 2_455
Ag2 Ag1 3.3213(5) 2
Ag2 Ag2 2.9796(7) 2
Ag2 I1 2.7815(5) .
Ag2 I2 3.0328(5) .
Ag2 I2 2.9014(4) 2
Ag2 I3 2.8486(4) 1_655
I2 Ag2 2.9014(4) 2
I3 Ag1 2.9250(5) 2_455
I3 Ag2 2.8486(4) 1_455
S1 C1 1.735(4) .
S1 C9 1.716(3) .
S2 C9 1.710(4) .
S2 C10 1.823(4) .
N1 C6 1.396(5) .
N1 C7 1.474(4) .
N1 C9 1.326(4) .
C1 C2 1.406(5) .
C1 C6 1.397(5) .
C2 H2 0.9300 .
C2 C3 1.388(5) .
C3 H3 0.9300 .
C3 C4 1.385(5) .
C4 H4 0.9300 .
C4 C5 1.370(6) .
C5 H5 0.9300 .
C5 C6 1.398(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.513(5) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.511(5) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
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
S1 C1 C2 C3 179.5(3)
S1 C1 C6 N1 1.0(4)
S1 C1 C6 C5 -178.9(3)
C1 S1 C9 S2 -179.4(2)
C1 S1 C9 N1 0.7(3)
C1 C2 C3 C4 -0.6(5)
C2 C1 C6 N1 -179.2(3)
C2 C1 C6 C5 0.8(5)
C2 C3 C4 C5 0.7(6)
C3 C4 C5 C6 0.0(6)
C4 C5 C6 N1 179.3(3)
C4 C5 C6 C1 -0.8(5)
C6 N1 C7 C8 83.8(4)
C6 N1 C9 S1 -0.3(4)
C6 N1 C9 S2 179.9(2)
C6 C1 C2 C3 -0.1(5)
C7 N1 C6 C1 -176.5(3)
C7 N1 C6 C5 3.4(5)
C7 N1 C9 S1 175.8(2)
C7 N1 C9 S2 -4.1(5)
C9 S1 C1 C2 179.3(3)
C9 S1 C1 C6 -1.0(3)
C9 S2 C10 C11 77.8(3)
C9 N1 C6 C1 -0.5(4)
C9 N1 C6 C5 179.4(3)
C9 N1 C7 C8 -91.9(4)
C10 S2 C9 S1 3.0(3)
C10 S2 C9 N1 -177.2(3)
