#------------------------------------------------------------------------------
#$Date: 2019-10-28 18:20:06 +0200 (Mon, 28 Oct 2019) $
#$Revision: 220256 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/51/4515146.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_4515146
loop_
_publ_author_name
'Wang, Xin'
'Chang, Zhiduo'
'Jing, Xu'
'He, Cheng'
'Duan, Chunying'
_publ_section_title
;
 Double-Helical Ag-S Rod-Based Porous Coordination Polymers with Double
 Activation: σ-Active and π-Active Functions.
;
_journal_issue                   6
_journal_name_full               'ACS omega'
_journal_page_first              10828
_journal_page_last               10833
_journal_paper_doi               10.1021/acsomega.9b00742
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C18.98 H15.23 Ag F3 N6 O2 S2'
_chemical_formula_weight         588.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-13 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.0663(5)
_cell_length_b                   29.9873(18)
_cell_length_c                   40.915(3)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.3976
_cell_measurement_theta_min      2.4104
_cell_volume                     9896.8(11)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0787
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            34425
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.410
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       prism
_exptl_crystal_F_000             7708
_exptl_crystal_size_max          2
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.601
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5659
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0989
_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)+(0.1206P)²+129.5872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3958
_reflns_number_total             5659
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao9b00742_si_003.cif
_cod_data_source_block           q1
_cod_original_cell_volume        9896.7(10)
_cod_database_code               4515146
_shelx_shelxl_version_number     2016/6
_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.
;
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.46143(11) 0.47860(2) 0.20333(2) 0.0429(3) Uani 1 1 d . . .
S2 S 0.1768(3) 0.48005(6) 0.17289(4) 0.0279(5) Uani 1 1 d . . .
S3 S 0.4257(2) 0.44066(6) 0.25652(4) 0.0229(4) Uani 1 1 d . . .
N12 N 0.3017(10) 0.4791(2) 0.11427(15) 0.0329(17) Uani 1 1 d . . .
H12A H 0.321727 0.450777 0.118383 0.039 Uiso 1 1 calc R U .
N23 N 0.7127(8) 0.33863(19) 0.23689(16) 0.0257(14) Uani 1 1 d . . .
N22 N 0.5991(8) 0.37281(19) 0.23322(15) 0.0243(14) Uani 1 1 d . . .
H22A H 0.556855 0.379107 0.213937 0.029 Uiso 1 1 calc R U .
C21 C 0.5558(9) 0.3957(2) 0.25939(18) 0.0221(15) Uani 1 1 d . . .
N13 N 0.3456(10) 0.4979(2) 0.08423(15) 0.0340(17) Uani 1 1 d . . .
C25 C 0.9433(11) 0.2670(3) 0.1820(2) 0.0307(18) Uani 1 1 d . . .
H25A H 0.903888 0.278608 0.161882 0.037 Uiso 1 1 calc R U .
C11 C 0.2287(10) 0.5049(2) 0.13656(15) 0.0221(15) Uani 1 1 d . . .
N11 N 0.2018(10) 0.5464(2) 0.12950(17) 0.0364(17) Uani 1 1 d . . .
C24 C 0.9427(10) 0.2669(2) 0.24081(18) 0.0253(16) Uani 1 1 d . . .
H24A H 0.901915 0.278252 0.260948 0.030 Uiso 1 1 calc R U .
C23 C 0.8855(10) 0.2848(2) 0.21130(19) 0.0250(16) Uani 1 1 d . . .
N21 N 0.6085(9) 0.3822(2) 0.28809(15) 0.0286(15) Uani 1 1 d . . .
H21A H 0.671286 0.358285 0.289577 0.034 Uiso 1 1 calc R U .
H21B H 0.580951 0.397027 0.305836 0.034 Uiso 1 1 calc R U .
C12 C 0.4039(13) 0.4711(3) 0.06377(18) 0.039(2) Uani 1 1 d . . .
H12B H 0.416166 0.440543 0.069489 0.047 Uiso 1 1 calc R U .
C13 C 0.4541(13) 0.4863(3) 0.0307(2) 0.041(2) Uani 1 1 d . . .
C22 C 0.7659(10) 0.3211(2) 0.21042(17) 0.0233(16) Uani 1 1 d . . .
H22B H 0.727167 0.331939 0.189977 0.028 Uiso 1 1 calc R U .
C15 C 0.4533(18) 0.5305(4) 0.0230(2) 0.067(4) Uani 1 1 d . . .
H15A H 0.420833 0.551837 0.038943 0.080 Uiso 1 1 calc R U .
C14 C 0.501(2) 0.4555(4) 0.0079(3) 0.080(5) Uani 1 1 d . . .
H14A H 0.501144 0.424642 0.013161 0.096 Uiso 1 1 calc R U .
O31 O 0.5168(8) 0.38783(17) 0.16595(13) 0.0330(13) Uani 1 1 d . . .
F32 F 0.3755(10) 0.3092(2) 0.17980(16) 0.071(2) Uani 1 1 d . . .
O32 O 0.3595(10) 0.38759(19) 0.12066(15) 0.0463(17) Uani 1 1 d . . .
F31 F 0.5396(11) 0.2990(2) 0.1406(2) 0.089(3) Uani 1 1 d . . .
C31 C 0.4263(11) 0.3710(2) 0.14446(18) 0.0268(17) Uani 1 1 d . . .
F33 F 0.2852(13) 0.3036(2) 0.1311(2) 0.110(4) Uani 1 1 d . . .
C32 C 0.3987(15) 0.3205(3) 0.1485(2) 0.047(3) Uani 1 1 d . . .
C41 C 0.049(3) 0.3457(9) 0.0717(6) 0.365(19) Uani 0.872(19) 1 d DG U P
C42 C -0.031(3) 0.3218(9) 0.0472(7) 0.39(2) Uani 0.872(19) 1 d DG U P
H42A H 0.028726 0.300584 0.034589 0.462 Uiso 0.872(19) 1 calc R U P
C43 C -0.198(3) 0.3292(9) 0.0410(7) 0.327(18) Uani 0.872(19) 1 d DG U P
H43A H -0.252931 0.312887 0.024284 0.392 Uiso 0.872(19) 1 calc R U P
C44 C -0.285(2) 0.3603(8) 0.0594(6) 0.204(13) Uani 0.872(19) 1 d DG U P
H44A H -0.399844 0.365265 0.055240 0.245 Uiso 0.872(19) 1 calc R U P
C45 C -0.205(3) 0.3841(7) 0.0839(5) 0.141(10) Uani 0.872(19) 1 d DG U P
H45A H -0.265100 0.405340 0.096502 0.169 Uiso 0.872(19) 1 calc R U P
C46 C -0.038(3) 0.3768(8) 0.0901(5) 0.248(15) Uani 0.872(19) 1 d DG U P
H46A H 0.016558 0.393038 0.106807 0.297 Uiso 0.872(19) 1 calc R U P
C48 C 0.368(4) 0.332(2) 0.0838(15) 0.64(5) Uani 0.872(19) 1 d D U P
H48A H 0.479421 0.325774 0.089530 0.966 Uiso 0.872(19) 1 calc R U P
C47 C 0.226(3) 0.3402(16) 0.0765(12) 0.47(3) Uani 0.872(19) 1 d D U P
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'
F F 0.0171 0.0103 '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'
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
S2 Ag1 S3 139.16(8) 15_565 .
S2 Ag1 S2 111.67(7) 15_565 .
S3 Ag1 S2 108.95(7) . .
S2 Ag1 S3 86.41(6) 15_565 8_455
S3 Ag1 S3 82.86(6) . 8_455
S2 Ag1 S3 99.58(6) . 8_455
C11 S2 Ag1 113.0(3) . 15_465
C11 S2 Ag1 101.9(3) . .
Ag1 S2 Ag1 112.70(8) 15_465 .
C21 S3 Ag1 110.5(3) . .
C21 S3 Ag1 123.3(3) . 8_455
Ag1 S3 Ag1 95.81(6) . 8_455
C11 N12 N13 118.6(6) . .
C22 N23 N22 115.8(6) . .
C21 N22 N23 118.3(6) . .
N21 C21 N22 118.6(7) . .
N21 C21 S3 120.2(6) . .
N22 C21 S3 121.1(6) . .
C12 N13 N12 115.1(7) . .
C25 C25 C23 120.6(5) 6_654 .
N11 C11 N12 118.6(6) . .
N11 C11 S2 124.8(6) . .
N12 C11 S2 116.6(5) . .
C24 C24 C23 120.3(4) 6_654 .
C25 C23 C24 119.1(7) . .
C25 C23 C22 119.2(7) . .
C24 C23 C22 121.8(7) . .
N13 C12 C13 120.9(8) . .
C15 C13 C14 120.0(8) . .
C15 C13 C12 120.7(8) . .
C14 C13 C12 119.3(8) . .
N23 C22 C23 120.6(7) . .
C13 C15 C14 120.4(10) . 9_665
C13 C14 C15 119.6(10) . 9_665
O32 C31 O31 131.0(7) . .
O32 C31 C32 115.0(7) . .
O31 C31 C32 114.0(7) . .
F33 C32 F32 109.6(9) . .
F33 C32 F31 106.7(10) . .
F32 C32 F31 103.0(9) . .
F33 C32 C31 116.0(8) . .
F32 C32 C31 111.7(8) . .
F31 C32 C31 108.9(8) . .
C42 C41 C46 120.0 . .
C42 C41 C47 119.9(11) . .
C46 C41 C47 120.0(11) . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
C48 C47 C41 172(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S2 2.471(2) 15_565
Ag1 S3 2.4724(18) .
Ag1 S2 2.612(2) .
Ag1 S3 2.9401(19) 8_455
S2 C11 1.715(7) .
S3 C21 1.712(7) .
N12 C11 1.334(9) .
N12 N13 1.397(8) .
N23 C22 1.278(10) .
N23 N22 1.383(9) .
N22 C21 1.320(9) .
C21 N21 1.313(10) .
N13 C12 1.252(11) .
C25 C25 1.371(16) 6_654
C25 C23 1.390(11) .
C11 N11 1.296(10) .
C24 C24 1.373(16) 6_654
C24 C23 1.399(11) .
C23 C22 1.456(11) .
C12 C13 1.483(11) .
C13 C15 1.362(14) .
C13 C14 1.368(14) .
C15 C14 1.382(13) 9_665
O31 C31 1.249(10) .
F32 C32 1.339(11) .
O32 C31 1.219(10) .
F31 C32 1.344(14) .
C31 C32 1.540(11) .
F33 C32 1.265(12) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 C47 1.446(12) .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C48 C47 1.210(15) .
