#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207842.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_7207842
loop_
_publ_author_name
'Qiao, Yong-Zhen'
'Fu, Wen-Zhen'
'Yue, Jun-Ming'
'Liu, Xiu-Cun'
'Niu, Yun-Yin'
'Hou, Hong-Wei'
_publ_section_title
;
 Role of cooperative templates in the self-assembly process of microporous
 structures: syntheses and characterization of 12 new silver
 halide/thiocyanate supramolecular polymers
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3241
_journal_paper_doi               10.1039/c2ce06687d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'Ag2 I4, C16 H22 N2'
_chemical_formula_sum            'C16 H22 Ag2 I4 N2'
_chemical_formula_weight         965.70
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2011-04-01
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.386(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1087(6)
_cell_length_b                   16.3854(8)
_cell_length_c                   13.9793(9)
_cell_measurement_reflns_used    3340
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3135
_cell_measurement_theta_min      3.1090
_cell_volume                     2400.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -41.00 25.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -37.0000 -120.0000 66

2 omega 8.00 81.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 -133.0000 128.0000 73

3 omega -1.00 79.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 18.2642 77.0000 -120.0000 80

4 omega -86.00 -51.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -18.8892 -77.0000 -180.0000 35
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0120886000
_diffrn_orient_matrix_UB_12      -0.0413399000
_diffrn_orient_matrix_UB_13      0.0152061000
_diffrn_orient_matrix_UB_21      -0.0417589000
_diffrn_orient_matrix_UB_22      -0.0127680000
_diffrn_orient_matrix_UB_23      -0.0480787000
_diffrn_orient_matrix_UB_31      0.0519150000
_diffrn_orient_matrix_UB_32      -0.0007529000
_diffrn_orient_matrix_UB_33      -0.0188066000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10884
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.12
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.185
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0587
_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)+(0.0590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3389
_reflns_number_total             4906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06687d.txt
_cod_data_source_block           20110329a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2400.2(2)
_cod_database_code               7207842
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Ag C H N Br I K'
_chemical_oxdiff_usercomment     NYY-20110305
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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
I1 I 0.72927(6) 0.85628(4) 0.80653(5) 0.0473(2) Uani 1 1 d .
I2 I 0.78315(6) 0.62506(4) 0.95060(5) 0.0491(2) Uani 1 1 d .
I3 I 0.95368(6) 0.65227(5) 0.68140(5) 0.0501(2) Uani 1 1 d .
I4 I 0.54475(6) 0.65055(4) 0.56544(5) 0.0477(2) Uani 1 1 d .
Ag1 Ag 0.74569(8) 0.69231(6) 0.75029(7) 0.0638(3) Uani 1 1 d .
Ag2 Ag 0.75264(8) 0.70886(6) 0.50354(7) 0.0598(3) Uani 1 1 d .
N1 N 0.3637(6) 0.6304(5) -0.0647(5) 0.0360(17) Uani 1 1 d .
N2 N 0.1431(6) 0.5885(4) 0.3435(5) 0.0362(17) Uani 1 1 d .
C1 C 0.4415(8) 0.6344(6) 0.0324(6) 0.040(2) Uani 1 1 d .
H1 H 0.5269 0.6481 0.0462 0.048 Uiso 1 1 calc R
C2 C 0.3984(8) 0.6191(6) 0.1095(7) 0.040(2) Uani 1 1 d .
H2 H 0.4557 0.6191 0.1755 0.048 Uiso 1 1 calc R
C3 C 0.2705(8) 0.6033(5) 0.0933(6) 0.034(2) Uani 1 1 d .
C4 C 0.1896(8) 0.5991(6) -0.0099(7) 0.043(2) Uani 1 1 d .
H4 H 0.1037 0.5862 -0.0260 0.052 Uiso 1 1 calc R
C5 C 0.2398(8) 0.6143(6) -0.0841(7) 0.047(2) Uani 1 1 d .
H5 H 0.1860 0.6134 -0.1512 0.057 Uiso 1 1 calc R
C6 C 0.0654(8) 0.6187(6) 0.2544(7) 0.044(2) Uani 1 1 d .
H6 H -0.0151 0.6381 0.2497 0.053 Uiso 1 1 calc R
C7 C 0.1035(8) 0.6209(6) 0.1721(7) 0.045(2) Uani 1 1 d .
H7 H 0.0491 0.6423 0.1115 0.054 Uiso 1 1 calc R
C8 C 0.2218(7) 0.5919(5) 0.1769(6) 0.033(2) Uani 1 1 d .
C9 C 0.2975(9) 0.5577(6) 0.2673(7) 0.043(2) Uani 1 1 d .
H9 H 0.3768 0.5360 0.2723 0.052 Uiso 1 1 calc R
C10 C 0.2564(8) 0.5556(6) 0.3493(7) 0.044(2) Uani 1 1 d .
H10 H 0.3069 0.5313 0.4093 0.053 Uiso 1 1 calc R
C11 C 0.1011(9) 0.5994(6) 0.4350(7) 0.045(2) Uani 1 1 d .
H11 H 0.0090 0.5895 0.4139 0.054 Uiso 1 1 calc R
C12 C 0.1253(11) 0.6883(7) 0.4678(9) 0.063(3) Uani 1 1 d .
H12A H 0.0768 0.7231 0.4134 0.095 Uiso 1 1 calc R
H12B H 0.2145 0.7003 0.4844 0.095 Uiso 1 1 calc R
H12C H 0.0998 0.6975 0.5261 0.095 Uiso 1 1 calc R
C13 C 0.1664(9) 0.5403(6) 0.5189(7) 0.053(3) Uani 1 1 d .
H13A H 0.2552 0.5540 0.5473 0.080 Uiso 1 1 calc R
H13B H 0.1579 0.4858 0.4920 0.080 Uiso 1 1 calc R
H13C H 0.1276 0.5433 0.5708 0.080 Uiso 1 1 calc R
C14 C 0.4145(9) 0.6463(6) -0.1492(7) 0.040(2) Uani 1 1 d .
H14 H 0.5055 0.6590 -0.1185 0.048 Uiso 1 1 calc R
C15 C 0.3524(11) 0.7192(7) -0.2090(8) 0.069(3) Uani 1 1 d .
H15A H 0.3586 0.7645 -0.1641 0.104 Uiso 1 1 calc R
H15B H 0.2641 0.7074 -0.2446 0.104 Uiso 1 1 calc R
H15C H 0.3943 0.7326 -0.2569 0.104 Uiso 1 1 calc R
C16 C 0.4049(13) 0.5696(7) -0.2104(9) 0.084(4) Uani 1 1 d .
H16A H 0.3174 0.5603 -0.2505 0.126 Uiso 1 1 calc R
H16B H 0.4360 0.5243 -0.1655 0.126 Uiso 1 1 calc R
H16C H 0.4552 0.5754 -0.2541 0.126 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'
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
Ag1 I1 Ag2 85.41(3) . 4_576
Ag2 I2 Ag1 84.12(3) 4_576 .
Ag1 I3 Ag2 74.69(3) . .
Ag1 I4 Ag2 74.41(3) . .
I1 Ag1 I2 95.41(3) . .
I1 Ag1 I3 116.52(4) . .
I1 Ag1 I4 111.93(4) . .
I3 Ag1 I2 111.35(3) . .
I3 Ag1 I4 96.63(3) . .
I4 Ag1 I2 126.47(4) . .
I1 Ag2 I3 120.14(4) 4_575 .
I1 Ag2 I4 109.67(3) 4_575 .
I2 Ag2 I1 94.91(3) 4_575 4_575
I2 Ag2 I3 113.75(3) 4_575 .
I2 Ag2 I4 124.49(4) 4_575 .
I4 Ag2 I3 95.89(3) . .
C1 N1 C14 120.3(7) . .
C5 N1 C1 119.1(8) . .
C5 N1 C14 120.5(8) . .
C6 N2 C11 117.0(7) . .
C10 N2 C6 120.1(8) . .
C10 N2 C11 122.8(7) . .
N1 C1 H1 119.3 . .
C2 C1 N1 121.4(8) . .
C2 C1 H1 119.3 . .
C1 C2 H2 119.2 . .
C1 C2 C3 121.6(8) . .
C3 C2 H2 119.2 . .
C2 C3 C4 116.2(9) . .
C2 C3 C8 121.8(8) . .
C4 C3 C8 122.0(8) . .
C3 C4 H4 120.5 . .
C5 C4 C3 119.1(8) . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.6(8) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 H6 119.7 . .
N2 C6 C7 120.6(8) . .
C7 C6 H6 119.7 . .
C6 C7 H7 119.6 . .
C6 C7 C8 120.8(8) . .
C8 C7 H7 119.6 . .
C7 C8 C3 121.4(8) . .
C7 C8 C9 117.7(8) . .
C9 C8 C3 120.7(8) . .
C8 C9 H9 119.9 . .
C10 C9 C8 120.3(8) . .
C10 C9 H9 119.9 . .
N2 C10 C9 120.3(8) . .
N2 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
N2 C11 H11 108.1 . .
N2 C11 C12 107.1(8) . .
C12 C11 H11 108.1 . .
C13 C11 N2 112.3(8) . .
C13 C11 H11 108.1 . .
C13 C11 C12 112.9(8) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N1 C14 H14 107.2 . .
N1 C14 C16 109.3(8) . .
C15 C14 N1 111.0(8) . .
C15 C14 H14 107.2 . .
C15 C14 C16 114.8(9) . .
C16 C14 H14 107.2 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Ag1 2.8222(11) .
I1 Ag2 2.8839(11) 4_576
I2 Ag1 2.9076(12) .
I2 Ag2 2.8696(11) 4_576
I3 Ag1 2.8589(10) .
I3 Ag2 2.8885(10) .
I4 Ag1 2.8809(11) .
I4 Ag2 2.8847(10) .
Ag2 I1 2.8838(11) 4_575
Ag2 I2 2.8696(11) 4_575
N1 C1 1.347(10) .
N1 C5 1.339(11) .
N1 C14 1.491(11) .
N2 C6 1.351(10) .
N2 C10 1.347(10) .
N2 C11 1.511(11) .
C1 H1 0.9300 .
C1 C2 1.341(12) .
C2 H2 0.9300 .
C2 C3 1.388(11) .
C3 C4 1.425(11) .
C3 C8 1.453(13) .
C4 H4 0.9300 .
C4 C5 1.354(13) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C6 C7 1.352(12) .
C7 H7 0.9300 .
C7 C8 1.378(11) .
C8 C9 1.383(11) .
C9 H9 0.9300 .
C9 C10 1.368(13) .
C10 H10 0.9300 .
C11 H11 0.9800 .
C11 C12 1.524(14) .
C11 C13 1.508(12) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14 0.9800 .
C14 C15 1.489(13) .
C14 C16 1.503(14) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ag1 I3 Ag2 I1 -148.68(4) . 4_575
Ag1 I3 Ag2 I2 100.01(4) . 4_575
Ag1 I3 Ag2 I4 -31.86(3) . .
Ag1 I4 Ag2 I1 156.58(4) . 4_575
Ag1 I4 Ag2 I2 -92.57(4) . 4_575
Ag1 I4 Ag2 I3 31.63(3) . .
Ag2 I1 Ag1 I2 -2.86(3) 4_576 .
Ag2 I1 Ag1 I3 -119.99(4) 4_576 .
Ag2 I1 Ag1 I4 130.13(4) 4_576 .
Ag2 I2 Ag1 I1 2.88(3) 4_576 .
Ag2 I2 Ag1 I3 124.12(4) 4_576 .
Ag2 I2 Ag1 I4 -119.57(4) 4_576 .
Ag2 I3 Ag1 I1 -86.62(4) . .
Ag2 I3 Ag1 I2 165.43(4) . .
Ag2 I3 Ag1 I4 31.95(3) . .
Ag2 I4 Ag1 I1 90.05(4) . .
Ag2 I4 Ag1 I2 -154.86(5) . .
Ag2 I4 Ag1 I3 -32.05(3) . .
N1 C1 C2 C3 -4.0(15) . .
N2 C6 C7 C8 0.5(16) . .
C1 N1 C5 C4 -2.2(15) . .
C1 N1 C14 C15 -117.2(10) . .
C1 N1 C14 C16 115.2(10) . .
C1 C2 C3 C4 3.9(14) . .
C1 C2 C3 C8 -175.9(9) . .
C2 C3 C4 C5 -3.0(14) . .
C2 C3 C8 C7 142.8(9) . .
C2 C3 C8 C9 -31.6(13) . .
C3 C4 C5 N1 2.3(16) . .
C3 C8 C9 C10 172.6(9) . .
C4 C3 C8 C7 -37.0(13) . .
C4 C3 C8 C9 148.6(9) . .
C5 N1 C1 C2 2.9(14) . .
C5 N1 C14 C15 60.9(12) . .
C5 N1 C14 C16 -66.6(11) . .
C6 N2 C10 C9 4.7(14) . .
C6 N2 C11 C12 -75.6(10) . .
C6 N2 C11 C13 159.9(8) . .
C6 C7 C8 C3 -172.0(9) . .
C6 C7 C8 C9 2.5(15) . .
C7 C8 C9 C10 -2.0(14) . .
C8 C3 C4 C5 176.8(9) . .
C8 C9 C10 N2 -1.6(15) . .
C10 N2 C6 C7 -4.2(14) . .
C10 N2 C11 C12 99.9(10) . .
C10 N2 C11 C13 -24.5(12) . .
C11 N2 C6 C7 171.5(9) . .
C11 N2 C10 C9 -170.7(9) . .
C14 N1 C1 C2 -178.9(9) . .
C14 N1 C5 C4 179.7(9) . .
