#------------------------------------------------------------------------------
#$Date: 2016-09-10 09:07:26 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/65/7226524.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_7226524
loop_
_publ_author_name
'Hao, Pengfei'
'Qiao, Yanrong'
'yu, tanlai'
'shen, junju'
'Dai, Dongting'
'fu, yunlong'
_publ_section_title
;
 Spontaneous Chiral Resolution and Hierarchical Directing Effects of
 Two-winged Propeller-like SDAs on the Construction of Noncentrosymmetric
 Iodoargentates/Iodocuprates
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA15159K
_journal_year                    2016
_chemical_formula_moiety         'Ag4 I6, 2(C13 H11 N2)'
_chemical_formula_sum            'C26 H22 Ag4 I6 N4'
_chemical_formula_weight         1583.36
_chemical_name_systematic        'compound 1'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-22 deposited with the CCDC.
2016-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 131.898(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.3555(4)
_cell_length_b                   16.0201(3)
_cell_length_c                   15.0540(3)
_cell_measurement_reflns_used    5158
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.2450
_cell_measurement_theta_min      2.9670
_cell_volume                     3653.99(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10169
_diffrn_reflns_theta_full        73.10
_diffrn_reflns_theta_max         73.10
_diffrn_reflns_theta_min         4.02
_exptl_absorpt_coefficient_mu    56.929
_exptl_absorpt_correction_T_max  0.0796
_exptl_absorpt_correction_T_min  0.0347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.456
_refine_diff_density_min         -3.181
_refine_diff_density_rms         0.507
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5115
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0892
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1794P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                4764
_reflns_number_total             5115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra15159k2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        3653.99(12)
_cod_original_sg_symbol_Hall     'C -2yc '
_cod_original_sg_symbol_H-M      'Cc '
_cod_database_code               7226524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
Ag1 Ag 0.95648(4) 0.22659(5) 0.73025(6) 0.0375(2) Uani 1 1 d .
Ag2 Ag 0.91047(4) 0.02955(5) 0.71533(5) 0.03482(18) Uani 1 1 d .
Ag3 Ag 0.90545(4) 0.10698(5) 0.50163(5) 0.03792(19) Uani 1 1 d .
Ag4 Ag 0.75099(5) 0.14733(6) 0.51450(7) 0.0456(2) Uani 1 1 d .
I1 I 1.07329(4) 0.35020(4) 0.89277(5) 0.0409(2) Uani 1 1 d .
I2 I 0.84801(2) 0.15955(4) 0.77269(3) 0.02548(13) Uani 1 1 d .
I3 I 1.06301(2) 0.09166(3) 0.75303(3) 0.02107(11) Uani 1 1 d .
I4 I 0.83329(2) 0.26958(3) 0.47848(3) 0.02049(11) Uani 1 1 d .
I5 I 0.96522(3) -0.10031(3) 0.87998(3) 0.02645(13) Uani 1 1 d .
I6 I 0.78906(3) -0.01642(3) 0.46681(4) 0.02837(14) Uani 1 1 d .
N1 N 0.0409(7) 0.3395(9) 0.3562(9) 0.059(3) Uani 1 1 d U
N2 N 0.0917(4) 0.1630(5) 0.1131(5) 0.024(2) Uani 1 1 d .
N3 N 0.0041(10) 0.5467(13) 0.5999(14) 0.085(3) Uani 1 1 d U
N4 N 0.1946(4) 0.2974(5) 0.6453(4) 0.0278(17) Uani 1 1 d .
C1 C 0.0479(7) 0.3007(9) 0.3024(9) 0.051(3) Uani 1 1 d .
C2 C 0.0653(5) 0.2531(7) 0.2376(5) 0.029(2) Uani 1 1 d .
C3 C 0.1218(5) 0.2828(6) 0.2222(7) 0.034(2) Uani 1 1 d U
H3 H 0.1523 0.3328 0.2563 0.041 Uiso 1 1 calc R
C4 C 0.0232(5) 0.1772(7) 0.1911(7) 0.035(2) Uani 1 1 d U
H4 H -0.0126 0.1563 0.2039 0.042 Uiso 1 1 calc R
C5 C 0.0358(5) 0.1344(6) 0.1264(6) 0.0265(17) Uani 1 1 d U
H5 H 0.0058 0.0845 0.0902 0.032 Uiso 1 1 calc R
C6 C 0.1305(4) 0.2353(5) 0.1549(6) 0.0238(18) Uani 1 1 d U
H6 H 0.1647 0.2549 0.1388 0.029 Uiso 1 1 calc R
C7 C 0.1059(5) 0.1141(6) 0.0423(6) 0.026(2) Uani 1 1 d U
H7A H 0.1026 0.1511 -0.0117 0.031 Uiso 1 1 calc R
H7B H 0.0601 0.0722 -0.0051 0.031 Uiso 1 1 calc R
C8 C 0.1971(4) 0.0713(5) 0.1269(5) 0.0165(17) Uani 1 1 d .
C9 C 0.2198(5) 0.0144(6) 0.2106(6) 0.030(2) Uani 1 1 d .
H9 H 0.1802 -0.0006 0.2192 0.036 Uiso 1 1 calc R
C10 C 0.3030(6) -0.0207(6) 0.2823(8) 0.036(2) Uani 1 1 d U
H10 H 0.3204 -0.0588 0.3413 0.043 Uiso 1 1 calc R
C11 C 0.3630(7) 0.0016(9) 0.2659(11) 0.052(3) Uani 1 1 d U
H11 H 0.4173 -0.0249 0.3091 0.063 Uiso 1 1 calc R
C12 C 0.3390(6) 0.0602(8) 0.1885(9) 0.0445(19) Uani 1 1 d U
H12 H 0.3804 0.0809 0.1860 0.053 Uiso 1 1 calc R
C13 C 0.2548(6) 0.0924(7) 0.1108(8) 0.036(3) Uani 1 1 d .
H13 H 0.2369 0.1275 0.0488 0.043 Uiso 1 1 calc R
C14 C 0.0387(8) 0.4954(11) 0.6035(11) 0.059(3) Uani 1 1 d U
C15 C 0.0950(5) 0.4253(6) 0.6182(7) 0.035(3) Uani 1 1 d .
C16 C 0.1616(6) 0.4451(6) 0.6213(7) 0.034(3) Uani 1 1 d .
H16 H 0.1732 0.4996 0.6138 0.041 Uiso 1 1 calc R
C17 C 0.0745(8) 0.3475(11) 0.6229(10) 0.059(3) Uani 1 1 d U
H17 H 0.0248 0.3364 0.6124 0.070 Uiso 1 1 calc R
C18 C 0.1315(6) 0.2805(9) 0.6449(8) 0.049(3) Uani 1 1 d .
H18 H 0.1235 0.2263 0.6584 0.059 Uiso 1 1 calc R
C19 C 0.2109(5) 0.3773(7) 0.6367(8) 0.044(3) Uani 1 1 d .
H19 H 0.2581 0.3877 0.6415 0.052 Uiso 1 1 calc R
C20 C 0.2597(7) 0.2322(7) 0.6776(7) 0.042(3) Uani 1 1 d .
H20A H 0.2492 0.1828 0.7039 0.051 Uiso 1 1 calc R
H20B H 0.3185 0.2523 0.7447 0.051 Uiso 1 1 calc R
C21 C 0.2577(5) 0.2074(5) 0.5791(5) 0.0228(19) Uani 1 1 d U
C22 C 0.2223(6) 0.1354(6) 0.5169(8) 0.035(3) Uani 1 1 d .
H22 H 0.1864 0.1043 0.5221 0.042 Uiso 1 1 calc R
C23 C 0.2382(6) 0.1056(6) 0.4433(7) 0.033(2) Uani 1 1 d U
H23 H 0.2174 0.0538 0.4061 0.040 Uiso 1 1 calc R
C24 C 0.2873(6) 0.1583(7) 0.4287(6) 0.035(3) Uani 1 1 d .
H24 H 0.2949 0.1429 0.3765 0.042 Uiso 1 1 calc R
C25 C 0.3219(5) 0.2289(6) 0.4894(7) 0.034(3) Uani 1 1 d .
H25 H 0.3567 0.2608 0.4829 0.040 Uiso 1 1 calc R
C26 C 0.3067(6) 0.2576(7) 0.5661(7) 0.035(2) Uani 1 1 d U
H26 H 0.3292 0.3084 0.6056 0.042 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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
I1 Ag1 I2 113.58(4) .
I1 Ag1 I4 117.60(3) .
I2 Ag1 I4 104.83(2) .
I1 Ag1 I3 106.95(3) .
I2 Ag1 I3 108.49(3) .
I4 Ag1 I3 104.80(3) .
I1 Ag1 Ag2 141.75(3) .
I2 Ag1 Ag2 55.05(3) .
I4 Ag1 Ag2 100.48(2) .
I3 Ag1 Ag2 56.40(2) .
I5 Ag2 I2 105.38(3) .
I5 Ag2 I6 116.34(3) .
I2 Ag2 I6 114.20(2) .
I5 Ag2 I3 109.44(2) .
I2 Ag2 I3 108.75(3) .
I6 Ag2 I3 102.55(3) .
I5 Ag2 Ag4 145.31(4) .
I2 Ag2 Ag4 58.51(3) .
I6 Ag2 Ag4 58.11(2) .
I3 Ag2 Ag4 105.02(3) .
I5 Ag2 Ag1 136.41(2) .
I2 Ag2 Ag1 55.83(3) .
I6 Ag2 Ag1 107.16(3) .
I3 Ag2 Ag1 55.90(2) .
Ag4 Ag2 Ag1 63.57(2) .
I5 Ag3 I6 121.62(3) 2_554
I5 Ag3 I4 111.30(3) 2_554
I6 Ag3 I4 108.01(3) .
I5 Ag3 I3 105.37(3) 2_554
I6 Ag3 I3 103.86(3) .
I4 Ag3 I3 105.22(3) .
I5 Ag3 Ag4 152.06(3) 2_554
I6 Ag3 Ag4 56.38(3) .
I4 Ag3 Ag4 53.93(3) .
I3 Ag3 Ag4 101.75(3) .
I1 Ag4 I4 122.69(3) 4_454
I1 Ag4 I6 106.97(3) 4_454
I4 Ag4 I6 106.28(4) .
I1 Ag4 I2 107.47(4) 4_454
I4 Ag4 I2 104.01(3) .
I6 Ag4 I2 108.89(3) .
I1 Ag4 Ag2 133.91(4) 4_454
I4 Ag4 Ag2 103.38(3) .
I6 Ag4 Ag2 55.82(2) .
I2 Ag4 Ag2 55.26(2) .
I1 Ag4 Ag3 146.39(4) 4_454
I4 Ag4 Ag3 55.05(3) .
I6 Ag4 Ag3 53.46(3) .
I2 Ag4 Ag3 105.07(2) .
Ag2 Ag4 Ag3 62.47(3) .
Ag4 I1 Ag1 124.38(4) 4
Ag2 I2 Ag1 69.12(3) .
Ag2 I2 Ag4 66.24(2) .
Ag1 I2 Ag4 70.89(3) .
Ag3 I3 Ag1 72.37(2) .
Ag3 I3 Ag2 70.84(2) .
Ag1 I3 Ag2 67.70(3) .
Ag4 I4 Ag3 71.02(3) .
Ag4 I4 Ag1 72.19(2) .
Ag3 I4 Ag1 72.72(2) .
Ag3 I5 Ag2 120.80(3) 2
Ag3 I6 Ag2 72.38(2) .
Ag3 I6 Ag4 70.16(3) .
Ag2 I6 Ag4 66.07(2) .
C6 N2 C5 121.8(9) .
C6 N2 C7 117.7(9) .
C5 N2 C7 120.4(7) .
C18 N4 C19 119.9(10) .
C18 N4 C20 120.8(10) .
C19 N4 C20 118.4(9) .
N1 C1 C2 174.6(14) .
C4 C2 C3 121.1(10) .
C4 C2 C1 117.1(11) .
C3 C2 C1 121.8(10) .
C6 C3 C2 117.4(9) .
C5 C4 C2 117.4(10) .
C4 C5 N2 121.1(8) .
N2 C6 C3 121.0(10) .
N2 C7 C8 110.0(6) .
C9 C8 C13 121.3(7) .
C9 C8 C7 122.7(9) .
C13 C8 C7 116.0(7) .
C8 C9 C10 118.5(10) .
C9 C10 C11 120.0(10) .
C12 C11 C10 118.3(12) .
C11 C12 C13 122.5(14) .
C12 C13 C8 118.6(10) .
N3 C14 C15 175.3(14) .
C17 C15 C16 123.9(12) .
C17 C15 C14 118.0(13) .
C16 C15 C14 118.1(11) .
C15 C16 C19 114.4(10) .
C15 C17 C18 118.3(14) .
N4 C18 C17 118.8(13) .
N4 C19 C16 124.3(11) .
N4 C20 C21 115.4(6) .
C22 C21 C26 119.7(11) .
C22 C21 C20 123.9(11) .
C26 C21 C20 115.7(8) .
C21 C22 C23 122.1(12) .
C22 C23 C24 117.7(9) .
C25 C24 C23 120.1(11) .
C24 C25 C26 121.4(11) .
C21 C26 C25 118.8(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 I1 2.7913(9) .
Ag1 I2 2.8845(12) .
Ag1 I4 2.9041(7) .
Ag1 I3 2.9153(10) .
Ag1 Ag2 3.2574(11) .
Ag2 I5 2.8326(9) .
Ag2 I2 2.8576(10) .
Ag2 I6 2.8806(7) .
Ag2 I3 2.9325(10) .
Ag2 Ag4 3.1828(10) .
Ag3 I5 2.7967(12) 2_554
Ag3 I6 2.8525(10) .
Ag3 I4 2.8949(10) .
Ag3 I3 2.9082(6) .
Ag3 Ag4 3.3398(14) .
Ag4 I1 2.7551(10) 4_454
Ag4 I4 2.8548(12) .
Ag4 I6 2.9566(12) .
Ag4 I2 2.9654(10) .
I1 Ag4 2.7551(10) 4
I5 Ag3 2.7967(12) 2
N1 C1 1.10(2) .
N2 C6 1.303(11) .
N2 C5 1.359(14) .
N2 C7 1.500(14) .
N3 C14 1.06(3) .
N4 C18 1.309(17) .
N4 C19 1.350(14) .
N4 C20 1.490(15) .
C1 C2 1.457(18) .
C2 C4 1.379(15) .
C2 C3 1.401(16) .
C3 C6 1.370(15) .
C4 C5 1.349(16) .
C7 C8 1.542(10) .
C8 C9 1.362(12) .
C8 C13 1.391(16) .
C9 C10 1.381(13) .
C10 C11 1.44(2) .
C11 C12 1.31(2) .
C12 C13 1.376(14) .
C14 C15 1.51(2) .
C15 C17 1.33(2) .
C15 C16 1.363(17) .
C16 C19 1.388(15) .
C17 C18 1.45(2) .
C20 C21 1.510(16) .
C21 C22 1.351(12) .
C21 C26 1.393(17) .
C22 C23 1.428(19) .
C23 C24 1.434(18) .
C24 C25 1.322(14) .
C25 C26 1.456(18) .
