#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:01:43 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227413.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_7227413
loop_
_publ_author_name
'Bullock, Samantha J.'
'Davidson, Francesca S.'
'Faulkner, Robert A.'
'Parkes, Gareth M. B.'
'Rice, Craig R.'
'Towns-Andrews, Liz'
_publ_section_title
;
 Control of metallo-supramolecular assemblies via steric, hydrogen bonding
 and argentophilic interactions; formation of a 3-dimensional polymer of
 circular helicates
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1273
_journal_paper_doi               10.1039/C6CE02589G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C48 H34 Ag2 Cl8 N8 O10 S4'
_chemical_formula_weight         1510.41
_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_method           SHELXL-2014/7
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                103.5510(10)
_cell_angle_beta                 101.6760(10)
_cell_angle_gamma                90.4820(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5797(2)
_cell_length_b                   10.6965(3)
_cell_length_c                   17.3538(5)
_cell_measurement_reflns_used    6909
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.56
_cell_volume                     1337.20(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.735
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         8125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0715P)²+2.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6239
_reflns_number_total             8125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02589g2.cif
_cod_data_source_block           mo_Sam_OHBi_ZnAg_0m_a
_cod_depositor_comments
'Adding full bibliography for 7227411--7227413.cif.'
_cod_database_code               7227413
_shelx_shelxl_version_number     2014/7
_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_min   0.773
_shelx_estimated_absorpt_t_max   0.987
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
_atom_site_refinement_flags_adp
O5 O 0.0038(5) 0.1979(4) 0.7220(3) 0.0548(11) Uani 1 1 d . .
Ag1 Ag 0.33509(4) 0.33982(3) 0.78026(2) 0.02280(9) Uani 1 1 d . .
S1 S 0.85289(14) 0.23286(8) 0.18943(6) 0.02427(19) Uani 1 1 d . .
S2 S 0.65818(14) 0.45770(9) 0.73015(6) 0.0246(2) Uani 1 1 d . .
Cl1 Cl -0.00798(12) 0.11375(9) 0.77371(6) 0.02425(18) Uani 1 1 d . .
Cl2 Cl 0.3597(3) 0.21680(18) 0.16525(13) 0.0744(5) Uani 1 1 d . .
Cl3 Cl 0.4606(3) -0.03430(17) 0.09128(11) 0.0696(5) Uani 1 1 d . .
Cl4 Cl 0.1845(3) 0.0918(2) 0.00251(13) 0.0917(7) Uani 1 1 d . .
N1 N 0.4639(4) 0.1865(3) 0.70656(19) 0.0190(6) Uani 1 1 d . .
N2 N 0.6493(4) 0.3548(3) 0.58108(18) 0.0180(6) Uani 1 1 d . .
N3 N 0.7845(4) 0.4665(3) 0.24365(18) 0.0201(6) Uani 1 1 d . .
N4 N 0.7278(5) 0.5427(3) 0.10070(19) 0.0241(6) Uani 1 1 d . .
O1 O 0.6958(4) 0.3202(2) 0.43299(16) 0.0224(5) Uani 1 1 d . .
H1 H 0.6704 0.3024 0.4743 0.034 Uiso 1 1 calc R U
O2 O -0.1670(5) 0.1369(4) 0.8059(2) 0.0510(10) Uani 1 1 d . .
O3 O -0.0179(6) -0.0165(3) 0.7278(2) 0.0526(10) Uani 1 1 d . .
O4 O 0.1504(5) 0.1361(4) 0.8382(2) 0.0439(8) Uani 1 1 d . .
C1 C 0.4203(5) 0.0666(3) 0.7108(2) 0.0218(7) Uani 1 1 d . .
H1A H 0.3525 0.0569 0.7497 0.026 Uiso 1 1 calc R U
C2 C 0.4689(5) -0.0432(3) 0.6616(2) 0.0233(7) Uani 1 1 d . .
H2 H 0.4367 -0.1261 0.6672 0.028 Uiso 1 1 calc R U
C3 C 0.5650(5) -0.0299(3) 0.6042(2) 0.0235(7) Uani 1 1 d . .
H3 H 0.5974 -0.1038 0.5685 0.028 Uiso 1 1 calc R U
C4 C 0.6137(5) 0.0925(3) 0.5993(2) 0.0218(7) Uani 1 1 d . .
H4 H 0.6821 0.1039 0.5610 0.026 Uiso 1 1 calc R U
C5 C 0.5610(5) 0.1987(3) 0.6512(2) 0.0176(6) Uani 1 1 d . .
C6 C 0.6172(5) 0.3284(3) 0.6473(2) 0.0178(6) Uani 1 1 d . .
C7 C 0.7188(5) 0.5518(4) 0.6716(2) 0.0237(7) Uani 1 1 d . .
H7 H 0.7562 0.6406 0.6907 0.028 Uiso 1 1 calc R U
C8 C 0.7064(5) 0.4826(3) 0.5942(2) 0.0168(6) Uani 1 1 d . .
C9 C 0.7510(4) 0.5303(3) 0.5265(2) 0.0154(6) Uani 1 1 d . .
C10 C 0.7480(5) 0.4471(3) 0.4501(2) 0.0174(6) Uani 1 1 d . .
C11 C 0.8025(5) 0.4949(3) 0.3894(2) 0.0170(6) Uani 1 1 d . .
C12 C 0.8577(5) 0.6245(3) 0.4052(2) 0.0177(6) Uani 1 1 d . .
H12 H 0.8956 0.6561 0.3640 0.021 Uiso 1 1 calc R U
C13 C 0.8590(5) 0.7091(3) 0.4796(2) 0.0171(6) Uani 1 1 d . .
C14 C 0.8039(5) 0.6610(3) 0.5390(2) 0.0176(6) Uani 1 1 d . .
H14 H 0.8018 0.7181 0.5897 0.021 Uiso 1 1 calc R U
C15 C 0.9225(6) 0.8490(3) 0.4944(2) 0.0252(8) Uani 1 1 d . .
H15A H 0.8380 0.8910 0.4592 0.038 Uiso 1 1 calc R U
H15B H 1.0428 0.8538 0.4823 0.038 Uiso 1 1 calc R U
H15C H 0.9277 0.8926 0.5512 0.038 Uiso 1 1 calc R U
C16 C 0.8079(5) 0.4105(3) 0.3093(2) 0.0177(6) Uani 1 1 d . .
C17 C 0.8437(5) 0.2829(3) 0.2899(2) 0.0212(7) Uani 1 1 d . .
H17 H 0.8611 0.2293 0.3271 0.025 Uiso 1 1 calc R U
C18 C 0.8031(5) 0.3847(3) 0.1767(2) 0.0199(7) Uani 1 1 d . .
C19 C 0.7803(5) 0.4228(3) 0.0994(2) 0.0229(7) Uani 1 1 d . .
C20 C 0.8111(6) 0.3397(4) 0.0286(3) 0.0331(9) Uani 1 1 d . .
H20 H 0.8453 0.2545 0.0287 0.040 Uiso 1 1 calc R U
C21 C 0.7911(7) 0.3834(5) -0.0410(3) 0.0399(11) Uani 1 1 d . .
H21 H 0.8116 0.3285 -0.0896 0.048 Uiso 1 1 calc R U
C22 C 0.7412(7) 0.5072(5) -0.0397(3) 0.0365(10) Uani 1 1 d . .
H22 H 0.7281 0.5394 -0.0870 0.044 Uiso 1 1 calc R U
C23 C 0.7101(6) 0.5844(4) 0.0328(2) 0.0312(9) Uani 1 1 d . .
H23 H 0.6751 0.6697 0.0339 0.037 Uiso 1 1 calc R U
C24 C 0.2854(9) 0.0658(7) 0.0995(4) 0.0611(16) Uani 1 1 d . .
H24 H 0.1925 0.0248 0.1207 0.073 Uiso 1 1 calc R U
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'
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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Ag1 N4 154.37(12) . 2_666
N1 Ag1 N3 132.06(11) . 2_666
N4 Ag1 N3 72.21(11) 2_666 2_666
C17 S1 C18 89.84(17) . .
C7 S2 C6 89.75(18) . .
O5 Cl1 O3 109.2(3) . .
O5 Cl1 O2 109.3(3) . .
O3 Cl1 O2 109.2(3) . .
O5 Cl1 O4 109.3(2) . .
O3 Cl1 O4 109.3(2) . .
O2 Cl1 O4 110.5(2) . .
C1 N1 C5 117.5(3) . .
C1 N1 Ag1 114.8(2) . .
C5 N1 Ag1 127.1(2) . .
C6 N2 C8 111.6(3) . .
C18 N3 C16 112.3(3) . .
C18 N3 Ag1 112.6(2) . 2_666
C16 N3 Ag1 133.9(2) . 2_666
C23 N4 C19 118.6(3) . .
C23 N4 Ag1 124.4(3) . 2_666
C19 N4 Ag1 117.0(2) . 2_666
C10 O1 H1 109.5 . .
N1 C1 C2 123.5(3) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C3 C2 C1 118.6(3) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 119.0(3) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C4 C5 119.2(3) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 122.2(3) . .
N1 C5 C6 118.9(3) . .
C4 C5 C6 119.0(3) . .
N2 C6 C5 123.0(3) . .
N2 C6 S2 113.8(3) . .
C5 C6 S2 123.2(3) . .
C8 C7 S2 110.9(3) . .
C8 C7 H7 124.6 . .
S2 C7 H7 124.6 . .
C7 C8 N2 114.0(3) . .
C7 C8 C9 126.6(3) . .
N2 C8 C9 119.4(3) . .
C14 C9 C10 118.7(3) . .
C14 C9 C8 119.5(3) . .
C10 C9 C8 121.7(3) . .
O1 C10 C11 118.1(3) . .
O1 C10 C9 122.1(3) . .
C11 C10 C9 119.7(3) . .
C12 C11 C10 119.5(3) . .
C12 C11 C16 118.8(3) . .
C10 C11 C16 121.7(3) . .
C13 C12 C11 121.9(3) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C14 C13 C12 118.1(3) . .
C14 C13 C15 121.9(3) . .
C12 C13 C15 120.0(3) . .
C13 C14 C9 122.0(3) . .
C13 C14 H14 119.0 . .
C9 C14 H14 119.0 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 N3 113.3(3) . .
C17 C16 C11 129.1(3) . .
N3 C16 C11 117.5(3) . .
C16 C17 S1 110.9(3) . .
C16 C17 H17 124.5 . .
S1 C17 H17 124.5 . .
N3 C18 C19 121.5(3) . .
N3 C18 S1 113.6(3) . .
C19 C18 S1 124.8(3) . .
N4 C19 C20 121.8(4) . .
N4 C19 C18 115.8(3) . .
C20 C19 C18 122.4(4) . .
C21 C20 C19 119.0(4) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 119.5(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 C23 118.5(4) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
N4 C23 C22 122.6(4) . .
N4 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
Cl3 C24 Cl2 111.5(4) . .
Cl3 C24 Cl4 110.3(4) . .
Cl2 C24 Cl4 107.8(4) . .
Cl3 C24 H24 109.0 . .
Cl2 C24 H24 109.0 . .
Cl4 C24 H24 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 Cl1 1.426(4) .
Ag1 N1 2.197(3) .
Ag1 N4 2.295(3) 2_666
Ag1 N3 2.360(3) 2_666
S1 C17 1.715(4) .
S1 C18 1.724(4) .
S2 C7 1.708(4) .
S2 C6 1.720(3) .
Cl1 O3 1.426(3) .
Cl1 O2 1.428(3) .
Cl1 O4 1.441(4) .
Cl2 C24 1.758(7) .
Cl3 C24 1.720(7) .
Cl4 C24 1.787(7) .
N1 C1 1.343(4) .
N1 C5 1.352(4) .
N2 C6 1.313(5) .
N2 C8 1.383(4) .
N3 C18 1.314(4) .
N3 C16 1.388(5) .
N3 Ag1 2.360(3) 2_666
N4 C23 1.337(5) .
N4 C19 1.343(5) .
N4 Ag1 2.295(3) 2_666
O1 C10 1.357(4) .
O1 H1 0.8400 .
C1 C2 1.381(5) .
C1 H1A 0.9500 .
C2 C3 1.379(5) .
C2 H2 0.9500 .
C3 C4 1.384(5) .
C3 H3 0.9500 .
C4 C5 1.390(4) .
C4 H4 0.9500 .
C5 C6 1.468(5) .
C7 C8 1.357(5) .
C7 H7 0.9500 .
C8 C9 1.482(5) .
C9 C14 1.405(4) .
C9 C10 1.409(5) .
C10 C11 1.403(5) .
C11 C12 1.392(5) .
C11 C16 1.478(5) .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C13 C14 1.385(5) .
C13 C15 1.514(5) .
C14 H14 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.370(5) .
C17 H17 0.9500 .
C18 C19 1.470(5) .
C19 C20 1.400(5) .
C20 C21 1.376(7) .
C20 H20 0.9500 .
C21 C22 1.377(7) .
C21 H21 0.9500 .
C22 C23 1.399(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24 1.0000 .
