#------------------------------------------------------------------------------
#$Date: 2018-10-12 18:39:57 +0300 (Fri, 12 Oct 2018) $
#$Revision: 211418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/51/4345178.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_4345178
loop_
_publ_author_name
'Liu, Guang-Ning'
'Jiang, Xiao-Ming'
'Fan, Qing-Shun'
'Hussain, Muhammad Bilal'
'Li, Ke'
'Sun, Hui'
'Li, Xin-Yu'
'Liu, Wan-Qing'
'Li, Cuncheng'
_publ_section_title
;
 Water Stability Studies of Hybrid Iodoargentates Containing N-Alkylated
 or N-Protonated Structure Directing Agents: Exploring Noncentrosymmetric
 Hybrid Structures.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1906
_journal_page_last               1918
_journal_paper_doi               10.1021/acs.inorgchem.6b02478
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C10 H12 Ag I2 N S'
_chemical_formula_sum            'C10 H12 Ag I2 N S'
_chemical_formula_weight         539.94
_chemical_melting_point          ?
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.286(3)
_cell_length_b                   19.286(3)
_cell_length_c                   7.4995(15)
_cell_measurement_reflns_used    2770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3350
_cell_measurement_theta_min      3.5690
_cell_volume                     2789.4(8)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_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  0.0324
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8294
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    5.993
_exptl_absorpt_correction_T_max  0.3273
_exptl_absorpt_correction_T_min  0.2501
_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            yellow
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00612(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0251P)²+3.4969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                2094
_reflns_number_total             2589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02478_si_001.cif
_cod_data_source_block           compound_2
_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 4345177--4345180.cif.
;
_cod_original_cell_volume        2789.3(8)
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               4345178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
Ag1 Ag 0.2500 0.2500 0.2500 0.0616(2) Uani 1 4 d S
Ag2 Ag 0.2500 0.2500 -0.2500 0.0545(2) Uani 1 4 d S
Ag3 Ag 0.2500 0.7500 0.68645(7) 0.04768(14) Uani 1 2 d S
I1 I 0.244359(19) 0.364590(17) -0.00348(4) 0.05159(10) Uani 1 1 d .
I2 I 0.338001(15) 0.819652(14) 0.43643(4) 0.03669(8) Uani 1 1 d .
S1 S 0.45019(6) 0.65727(6) 0.41031(18) 0.0464(3) Uani 1 1 d .
N1 N 0.36696(17) 0.55796(17) 0.3516(5) 0.0345(9) Uani 1 1 d .
C1 C 0.4842(2) 0.5805(2) 0.3262(6) 0.0351(11) Uani 1 1 d .
C2 C 0.5528(2) 0.5661(2) 0.2804(6) 0.0418(12) Uani 1 1 d .
H2A H 0.5877 0.5990 0.2939 0.050 Uiso 1 1 calc R
C3 C 0.5665(2) 0.5009(3) 0.2143(6) 0.0472(13) Uani 1 1 d .
H3A H 0.6117 0.4895 0.1824 0.057 Uiso 1 1 calc R
C4 C 0.5145(2) 0.4517(2) 0.1941(6) 0.0472(13) Uani 1 1 d .
H4A H 0.5260 0.4081 0.1503 0.057 Uiso 1 1 calc R
C5 C 0.4462(2) 0.4656(2) 0.2372(6) 0.0422(12) Uani 1 1 d .
H5A H 0.4117 0.4324 0.2230 0.051 Uiso 1 1 calc R
C6 C 0.4316(2) 0.5314(2) 0.3027(5) 0.0317(10) Uani 1 1 d .
C7 C 0.3705(2) 0.6223(2) 0.4095(6) 0.0436(12) Uani 1 1 d .
H7A H 0.3316 0.6467 0.4473 0.052 Uiso 1 1 calc R
C8 C 0.3005(2) 0.5199(2) 0.3351(7) 0.0463(13) Uani 1 1 d .
H8A H 0.3017 0.4917 0.2280 0.056 Uiso 1 1 calc R
H8B H 0.2630 0.5530 0.3228 0.056 Uiso 1 1 calc R
C9 C 0.2862(3) 0.4739(3) 0.4930(8) 0.0677(17) Uani 1 1 d .
H9A H 0.3203 0.4368 0.4954 0.081 Uiso 1 1 calc R
H9B H 0.2916 0.5008 0.6014 0.081 Uiso 1 1 calc R
C10 C 0.2157(3) 0.4430(3) 0.4904(7) 0.0611(15) Uani 1 1 d .
H10A H 0.2095 0.4146 0.5944 0.092 Uiso 1 1 calc R
H10B H 0.2105 0.4150 0.3854 0.092 Uiso 1 1 calc R
H10C H 0.1817 0.4793 0.4898 0.092 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
I1 Ag1 I1 115.130(10) 7_566 2
I1 Ag1 I1 115.130(10) 7_566 .
I1 Ag1 I1 98.664(19) 2 .
I1 Ag1 I1 98.664(19) 7_566 8_656
I1 Ag1 I1 115.130(10) 2 8_656
I1 Ag1 I1 115.130(10) . 8_656
I1 Ag2 I1 114.275(10) 8_655 .
I1 Ag2 I1 100.239(19) 8_655 7_565
I1 Ag2 I1 114.275(10) . 7_565
I1 Ag2 I1 114.275(10) 8_655 2
I1 Ag2 I1 100.239(19) . 2
I1 Ag2 I1 114.275(10) 7_565 2
I2 Ag3 I2 98.21(2) 4_465 3_655
I2 Ag3 I2 115.384(9) 4_465 2_565
I2 Ag3 I2 115.384(8) 3_655 2_565
I2 Ag3 I2 115.384(9) 4_465 .
I2 Ag3 I2 115.384(9) 3_655 .
I2 Ag3 I2 98.19(2) 2_565 .
Ag2 I1 Ag1 80.548(16) . .
Ag3 I2 Ag3 81.800(16) 3_654 .
C7 S1 C1 90.1(2) . .
C7 N1 C6 112.7(4) . .
C7 N1 C8 122.7(4) . .
C6 N1 C8 124.6(4) . .
C2 C1 C6 121.5(4) . .
C2 C1 S1 128.1(4) . .
C6 C1 S1 110.4(3) . .
C3 C2 C1 116.9(4) . .
C3 C2 H2A 121.6 . .
C1 C2 H2A 121.6 . .
C2 C3 C4 121.7(4) . .
C2 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C5 C4 C3 122.0(4) . .
C5 C4 H4A 119.0 . .
C3 C4 H4A 119.0 . .
C4 C5 C6 116.9(4) . .
C4 C5 H5A 121.5 . .
C6 C5 H5A 121.5 . .
C5 C6 N1 127.4(4) . .
C5 C6 C1 121.0(4) . .
N1 C6 C1 111.5(4) . .
N1 C7 S1 115.3(3) . .
N1 C7 H7A 122.3 . .
S1 C7 H7A 122.3 . .
N1 C8 C9 112.7(4) . .
N1 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
N1 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 113.2(5) . .
C10 C9 H9A 108.9 . .
C8 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I1 2.9171(5) 7_566
Ag1 I1 2.9171(5) 2
Ag1 I1 2.9171(5) .
Ag1 I1 2.9171(5) 8_656
Ag2 I1 2.8833(5) 8_655
Ag2 I1 2.8833(5) .
Ag2 I1 2.8833(5) 7_565
Ag2 I1 2.8833(5) 2
Ag3 I2 2.8634(6) 4_465
Ag3 I2 2.8634(6) 3_655
Ag3 I2 2.8637(6) 2_565
Ag3 I2 2.8636(6) .
I2 Ag3 2.8634(6) 3_654
S1 C7 1.678(5) .
S1 C1 1.738(4) .
N1 C7 1.316(5) .
N1 C6 1.397(5) .
N1 C8 1.482(5) .
C1 C2 1.394(6) .
C1 C6 1.398(6) .
C2 C3 1.377(6) .
C2 H2A 0.9300 .
C3 C4 1.388(6) .
C3 H3A 0.9300 .
C4 C5 1.382(6) .
C4 H4A 0.9300 .
C5 C6 1.390(6) .
C5 H5A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.505(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.484(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
