#------------------------------------------------------------------------------
#$Date: 2019-10-28 17:26:37 +0100 (lun 28 de oct de 2019) $
#$Revision: 220272 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/51/4515170.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_4515170
loop_
_publ_author_name
'Xue, Hui'
'Cao, Junze'
'Zhao, Liang'
'Hao, Haigang'
'Hong, Maochun'
_publ_section_title
;
 Conformation-Driven Self-Assembly: From a 1D Metal-Organic Polymer to an
 Infinite Double Nanotube.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              10755
_journal_page_last               10760
_journal_paper_doi               10.1021/acsomega.9b01344
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C23 H19 Ag1.5 Cl3 F3 N6 O3 S4'
_chemical_formula_weight         880.84
_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-2017/1
_cell_angle_alpha                86.374(3)
_cell_angle_beta                 84.081(3)
_cell_angle_gamma                83.451(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9673(2)
_cell_length_b                   14.7355(6)
_cell_length_c                   15.1832(6)
_cell_measurement_reflns_used    6927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0260
_cell_measurement_theta_min      4.0790
_cell_volume                     1979.86(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.197
_diffrn_reflns_theta_min         4.100
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    10.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7691
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0508
_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)+(0.0511P)²+9.5432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6592
_reflns_number_total             7691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b01344_si_001.cif
_cod_data_source_block           tpst-ag_sq
_cod_original_formula_sum        'C23 H19 Ag1.50 Cl3 F3 N6 O3 S4'
_cod_database_code               4515170
_shelx_shelxl_version_number     2017/1
_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.
;
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
_atom_site_refinement_flags_occupancy
Ag1 Ag 2.000000 0.000000 0.500000 0.03536(14) Uani 1 2 d S . P
Cl1 Cl 0.84578(19) 0.36502(10) 0.60504(11) 0.0476(3) Uani 1 1 d . . .
S1 S 1.29538(14) 0.35111(9) 0.72434(9) 0.0306(3) Uani 1 1 d . . .
F1 F 0.8362(5) 0.3774(3) 0.2711(3) 0.0662(12) Uani 1 1 d . . .
O1 O 0.5211(6) 0.4505(4) 0.3050(4) 0.0666(15) Uani 1 1 d . . .
N1 N 1.2456(4) 0.2603(3) 0.5922(3) 0.0259(8) Uani 1 1 d . U .
C1 C 1.1703(5) 0.2011(3) 0.5566(3) 0.0254(10) Uani 1 1 d . . .
Ag2 Ag 0.60628(4) 0.58085(3) 0.97637(3) 0.03513(11) Uani 1 1 d . . .
Cl2 Cl 0.70693(18) 0.47923(13) 0.46694(10) 0.0519(4) Uani 1 1 d . . .
S2 S 1.20274(14) 0.18404(9) 0.44299(8) 0.0303(3) Uani 1 1 d . . .
F2 F 0.7938(5) 0.2978(3) 0.1651(3) 0.0621(11) Uani 1 1 d . . .
O2 O 0.4598(5) 0.3527(3) 0.1951(3) 0.0457(10) Uani 1 1 d . . .
N2 N 1.0663(5) 0.1506(3) 0.5996(3) 0.0282(9) Uani 1 1 d . . .
C2 C 1.0397(5) 0.1648(3) 0.6856(3) 0.0266(10) Uani 1 1 d . . .
Cl3 Cl 0.87846(17) 0.55840(9) 0.59012(10) 0.0419(3) Uani 1 1 d . . .
S3 S 0.91027(14) 0.09642(9) 0.74166(10) 0.0343(3) Uani 1 1 d . . .
F3 F 0.6986(5) 0.2680(4) 0.2979(4) 0.0854(17) Uani 1 1 d . . .
O3 O 0.6166(5) 0.4749(3) 0.1515(3) 0.0501(11) Uani 1 1 d . . .
N3 N 1.1025(5) 0.2245(3) 0.7294(3) 0.0266(8) Uani 1 1 d . . .
C3 C 1.2031(5) 0.2697(3) 0.6788(3) 0.0259(10) Uani 1 1 d . . .
S4 S 0.56426(16) 0.41164(9) 0.21989(9) 0.0358(3) Uani 1 1 d . . .
N4 N 1.7818(5) 0.0748(3) 0.4794(3) 0.0296(9) Uani 1 1 d . U .
C4 C 1.3740(6) 0.2386(4) 0.4138(4) 0.0303(11) Uani 1 1 d . . .
H4A H 1.385852 0.252263 0.348920 0.036 Uiso 1 1 calc R U .
H4B H 1.365005 0.297297 0.443220 0.036 Uiso 1 1 calc R U .
N5 N 0.8000(5) 0.4934(3) 0.9254(3) 0.0299(9) Uani 1 1 d . . .
C5 C 1.5121(5) 0.1795(3) 0.4407(3) 0.0257(10) Uani 1 1 d . . .
N6 N 0.5593(5) 0.3196(3) 0.9623(3) 0.0301(9) Uani 1 1 d . . .
C6 C 1.5563(6) 0.0955(4) 0.4051(4) 0.0372(13) Uani 1 1 d . . .
H6 H 1.495457 0.071824 0.366329 0.045 Uiso 1 1 calc R U .
C7 C 1.6891(6) 0.0461(4) 0.4262(4) 0.0355(12) Uani 1 1 d . . .
H7 H 1.716271 -0.011696 0.401316 0.043 Uiso 1 1 calc R U .
C8 C 1.6044(6) 0.2080(4) 0.4989(4) 0.0375(12) Uani 1 1 d . . .
H8 H 1.576705 0.263889 0.527278 0.045 Uiso 1 1 calc R U .
C9 C 1.7356(6) 0.1554(4) 0.5155(4) 0.0359(12) Uani 1 1 d . . .
H9 H 1.797621 0.177240 0.554773 0.043 Uiso 1 1 calc R U .
C10 C 0.9109(6) 0.1233(4) 0.8560(4) 0.0362(12) Uani 1 1 d . . .
H10A H 0.907472 0.065898 0.893416 0.043 Uiso 1 1 calc R U .
H10B H 1.007462 0.147373 0.862981 0.043 Uiso 1 1 calc R U .
C11 C 0.7837(6) 0.1914(3) 0.8904(4) 0.0294(10) Uani 1 1 d . . .
C12 C 0.7213(7) 0.1808(4) 0.9771(4) 0.0383(13) Uani 1 1 d . . .
H12 H 0.754827 0.129043 1.013328 0.046 Uiso 1 1 calc R U .
C13 C 0.6110(6) 0.2449(4) 1.0107(4) 0.0354(12) Uani 1 1 d . . .
H13 H 0.569455 0.236523 1.070439 0.043 Uiso 1 1 calc R U .
C14 C 0.7279(6) 0.2674(4) 0.8403(4) 0.0298(11) Uani 1 1 d . . .
H14 H 0.766524 0.276579 0.780126 0.036 Uiso 1 1 calc R U .
C15 C 0.6167(6) 0.3294(4) 0.8776(3) 0.0293(10) Uani 1 1 d . . .
H15 H 0.579358 0.380873 0.842250 0.035 Uiso 1 1 calc R U .
C16 C 1.2210(6) 0.3416(4) 0.8389(4) 0.0331(11) Uani 1 1 d . U .
H16A H 1.215597 0.275920 0.855493 0.040 Uiso 1 1 calc R U .
H16B H 1.294419 0.363173 0.875021 0.040 Uiso 1 1 calc R U .
C17 C 1.0677(5) 0.3924(3) 0.8649(3) 0.0270(10) Uani 1 1 d . . .
C18 C 0.9955(6) 0.4574(4) 0.8095(3) 0.0302(11) Uani 1 1 d . . .
H18 H 1.036736 0.468410 0.750168 0.036 Uiso 1 1 calc R U .
C19 C 0.8616(6) 0.5062(4) 0.8422(4) 0.0322(11) Uani 1 1 d . U .
H19 H 0.811853 0.550449 0.803823 0.039 Uiso 1 1 calc R U .
C20 C 1.0013(6) 0.3773(4) 0.9503(3) 0.0305(11) Uani 1 1 d . . .
H20 H 1.047062 0.331956 0.989193 0.037 Uiso 1 1 calc R U .
C21 C 0.8681(6) 0.4287(4) 0.9785(4) 0.0319(11) Uani 1 1 d . . .
H21 H 0.823515 0.417919 1.037175 0.038 Uiso 1 1 calc R U .
C22 C 0.7311(7) 0.3339(4) 0.2400(4) 0.0432(14) Uani 1 1 d . . .
C42 C 0.7571(7) 0.4756(4) 0.5757(4) 0.0408(13) Uani 1 1 d . . .
H42 H 0.663078 0.487795 0.616550 0.049 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 0.0181 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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
N4 Ag1 N4 180.0 2_956 .
C3 S1 C16 101.1(3) . .
C1 N1 C3 112.8(4) . .
N1 C1 N2 126.6(5) . .
N1 C1 S2 119.6(4) . .
N2 C1 S2 113.8(4) . .
N6 Ag2 N5 169.92(16) 2_667 .
N6 Ag2 Ag2 92.31(12) 2_667 2_667
N5 Ag2 Ag2 95.40(12) . 2_667
C1 S2 C4 101.4(2) . .
C2 N2 C1 113.7(4) . .
N2 C2 N3 126.1(5) . .
N2 C2 S3 113.6(4) . .
N3 C2 S3 120.3(4) . .
C2 S3 C10 103.2(3) . .
C3 N3 C2 113.7(4) . .
N3 C3 N1 127.0(4) . .
N3 C3 S1 120.2(4) . .
N1 C3 S1 112.9(4) . .
O3 S4 O2 115.6(3) . .
O3 S4 O1 114.5(3) . .
O2 S4 O1 113.8(3) . .
O3 S4 C22 104.2(3) . .
O2 S4 C22 103.8(3) . .
O1 S4 C22 102.9(3) . .
C7 N4 C9 115.8(5) . .
C7 N4 Ag1 122.1(4) . .
C9 N4 Ag1 122.0(3) . .
C5 C4 S2 112.2(4) . .
C19 N5 C21 118.5(5) . .
C19 N5 Ag2 120.9(4) . .
C21 N5 Ag2 120.5(4) . .
C6 C5 C8 116.7(5) . .
C6 C5 C4 121.3(5) . .
C8 C5 C4 122.0(5) . .
C15 N6 C13 118.0(5) . .
C15 N6 Ag2 122.6(4) . 2_667
C13 N6 Ag2 119.4(4) . 2_667
C7 C6 C5 119.8(5) . .
N4 C7 C6 123.9(5) . .
C9 C8 C5 119.9(5) . .
N4 C9 C8 123.9(5) . .
C11 C10 S3 115.4(4) . .
C12 C11 C14 117.4(5) . .
C12 C11 C10 119.3(5) . .
C14 C11 C10 123.3(5) . .
C13 C12 C11 119.9(5) . .
N6 C13 C12 122.5(5) . .
C15 C14 C11 120.1(5) . .
N6 C15 C14 122.1(5) . .
C17 C16 S1 117.7(4) . .
C18 C17 C20 118.4(5) . .
C18 C17 C16 123.2(5) . .
C20 C17 C16 118.3(5) . .
C17 C18 C19 118.9(5) . .
N5 C19 C18 122.6(5) . .
C21 C20 C17 119.6(5) . .
N5 C21 C20 122.0(5) . .
F3 C22 F2 109.0(6) . .
F3 C22 F1 107.7(6) . .
F2 C22 F1 106.6(5) . .
F3 C22 S4 111.3(5) . .
F2 C22 S4 110.7(4) . .
F1 C22 S4 111.4(5) . .
Cl2 C42 Cl3 112.1(3) . .
Cl2 C42 Cl1 110.2(3) . .
Cl3 C42 Cl1 109.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.176(4) 2_956
Ag1 N4 2.176(4) .
Cl1 C42 1.781(6) .
S1 C3 1.747(5) .
S1 C16 1.800(6) .
F1 C22 1.338(7) .
O1 S4 1.446(5) .
N1 C1 1.333(6) .
N1 C3 1.342(6) .
C1 N2 1.349(7) .
C1 S2 1.749(5) .
Ag2 N6 2.147(4) 2_667
Ag2 N5 2.148(4) .
Ag2 Ag2 3.2191(8) 2_667
Cl2 C42 1.751(6) .
S2 C4 1.816(5) .
F2 C22 1.330(8) .
O2 S4 1.440(4) .
N2 C2 1.329(7) .
C2 N3 1.340(6) .
C2 S3 1.744(5) .
Cl3 C42 1.763(7) .
S3 C10 1.806(6) .
F3 C22 1.306(7) .
O3 S4 1.430(4) .
N3 C3 1.333(7) .
S4 C22 1.817(7) .
N4 C7 1.336(7) .
N4 C9 1.343(7) .
C4 C5 1.507(7) .
N5 C19 1.337(7) .
N5 C21 1.343(7) .
C5 C6 1.381(7) .
C5 C8 1.386(8) .
N6 C15 1.340(7) .
N6 C13 1.349(7) .
C6 C7 1.378(7) .
C8 C9 1.370(8) .
C10 C11 1.505(7) .
C11 C12 1.384(8) .
C11 C14 1.387(7) .
C12 C13 1.369(8) .
C14 C15 1.376(7) .
C16 C17 1.516(7) .
C17 C18 1.381(7) .
C17 C20 1.385(7) .
C18 C19 1.389(7) .
C20 C21 1.383(8) .
