#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:36:06 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286090 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246920.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_7246920
loop_
_publ_author_name
'Lee, Hyeong-Hwan'
'Oh, Jihye'
'Lee, Shim Sung'
'Park, In-Hyeok'
_publ_section_title
;
 Preparation of one-dimensional coordination polymers of a flexible
 tripyridyl disulfide with diverse topologies
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4033
_journal_page_last               4038
_journal_paper_doi               10.1039/D3CE00457K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C19 H18 Ag F6 N4 P S2'
_chemical_formula_weight         619.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-18 deposited with the CCDC.	2023-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                68.6860(10)
_cell_angle_beta                 78.0620(10)
_cell_angle_gamma                89.6740(10)
_cell_formula_units_Z            2
_cell_length_a                   8.05010(10)
_cell_length_b                   12.5630(2)
_cell_length_c                   12.6704(2)
_cell_measurement_reflns_used    7977
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.59
_cell_volume                     1164.54(3)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19065
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.745
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.129
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0293
_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)+(0.0303P)²+1.0961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4005
_reflns_number_total             4588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00457k2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7246919--7246922.cif.
;
_cod_database_code               7246920
_shelx_shelxl_version_number     2018/3
_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   0.817
_shelx_estimated_absorpt_t_max   0.863
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.61595(3) 0.71195(2) 0.75893(2) 0.04008(8) Uani 1 1 d . . . . .
S1 S 0.81128(9) 0.95927(7) 0.64108(6) 0.04123(18) Uani 1 1 d . . . . .
S2 S 0.35788(8) 0.59334(6) 0.94423(6) 0.03286(15) Uani 1 1 d . . . . .
N1 N 0.5522(3) 1.19382(18) 0.36473(18) 0.0328(5) Uani 1 1 d . . . . .
N2 N 0.5456(3) 0.84272(19) 0.89725(17) 0.0305(5) Uani 1 1 d . . . . .
N3 N -0.1352(3) 0.67115(18) 0.81752(18) 0.0318(5) Uani 1 1 d . . . . .
N4 N 0.6192(4) 0.5400(2) 0.6915(3) 0.0610(6) Uani 1 1 d . U . . .
C1 C 0.5354(4) 1.2065(2) 0.4664(2) 0.0381(6) Uani 1 1 d . . . . .
H4A H 0.467077 1.264325 0.479291 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6118(4) 1.1402(2) 0.5541(2) 0.0384(6) Uani 1 1 d . . . . .
H5A H 0.596379 1.153241 0.624667 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7109(3) 1.0549(2) 0.5380(2) 0.0325(6) Uani 1 1 d . . . . .
C4 C 0.7305(3) 1.0415(2) 0.4316(2) 0.0345(6) Uani 1 1 d . . . . .
H2A H 0.797841 0.984092 0.416538 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6513(3) 1.1121(2) 0.3490(2) 0.0348(6) Uani 1 1 d . . . . .
H3A H 0.667574 1.102679 0.276614 0.042 Uiso 1 1 calc R U . . .
C6 C 0.7544(4) 0.9977(3) 0.7684(2) 0.0439(7) Uani 1 1 d . . . . .
H6A H 0.837634 0.966957 0.817523 0.053 Uiso 1 1 calc R U . . .
H6B H 0.766670 1.082255 0.742326 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5779(3) 0.9566(2) 0.8427(2) 0.0339(6) Uani 1 1 d . . . . .
C8 C 0.4600(4) 1.0331(3) 0.8583(2) 0.0429(7) Uani 1 1 d . . . . .
H8A H 0.486443 1.113225 0.818291 0.051 Uiso 1 1 calc R U . . .
C9 C 0.3037(4) 0.9917(3) 0.9325(2) 0.0437(7) Uani 1 1 d . . . . .
H9A H 0.220325 1.042697 0.943518 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2705(3) 0.8753(2) 0.9904(2) 0.0370(6) Uani 1 1 d . . . . .
H10A H 0.164404 0.844854 1.042947 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3939(3) 0.8029(2) 0.9711(2) 0.0295(5) Uani 1 1 d . . . . .
C12 C 0.3671(3) 0.6752(2) 1.0356(2) 0.0339(6) Uani 1 1 d . . . . .
H12A H 0.259563 0.657871 1.095256 0.041 Uiso 1 1 calc R U . . .
H12B H 0.460988 0.649647 1.076447 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1652(3) 0.6256(2) 0.8987(2) 0.0281(5) Uani 1 1 d . . . . .
C14 C 0.0316(3) 0.6702(2) 0.9543(2) 0.0329(6) Uani 1 1 d . . . . .
H14A H 0.040099 0.685546 1.021131 0.040 Uiso 1 1 calc R U . . .
C15 C -0.1132(3) 0.6915(2) 0.9107(2) 0.0350(6) Uani 1 1 d . . . . .
H15A H -0.203221 0.722610 0.949022 0.042 Uiso 1 1 calc R U . . .
C16 C -0.0079(3) 0.6246(2) 0.7671(2) 0.0341(6) Uani 1 1 d . . . . .
H16A H -0.022037 0.606529 0.702708 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1423(3) 0.6015(2) 0.8038(2) 0.0326(6) Uani 1 1 d . . . . .
H17A H 0.229629 0.569379 0.764554 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7116(5) 0.4177(3) 0.5707(3) 0.0602(8) Uani 1 1 d . U . . .
H18A H 0.771317 0.353612 0.613551 0.090 Uiso 0.307(5) 1 calc R U P . .
H18B H 0.787957 0.464482 0.497114 0.090 Uiso 0.307(5) 1 calc R U P . .
H18C H 0.610995 0.388018 0.554928 0.090 Uiso 0.307(5) 1 calc R U P . .
H18D H 0.675529 0.450463 0.496845 0.090 Uiso 0.693(5) 1 calc R U P . .
H18E H 0.658889 0.339593 0.613281 0.090 Uiso 0.693(5) 1 calc R U P . .
H18F H 0.835851 0.416057 0.555467 0.090 Uiso 0.693(5) 1 calc R U P . .
C19 C 0.6600(5) 0.4867(3) 0.6386(3) 0.0542(6) Uani 1 1 d . U . . .
P1 P 0.13623(12) 0.27941(7) 0.70916(7) 0.0558(2) Uani 1 1 d D U . . .
F1 F 0.3218(8) 0.2355(7) 0.6811(8) 0.070(3) Uani 0.307(5) 1 d D U P A 1
F2 F 0.2471(11) 0.4064(5) 0.6737(8) 0.096(3) Uani 0.307(5) 1 d D U P A 1
F3 F -0.0198(9) 0.3372(7) 0.7599(6) 0.089(3) Uani 0.307(5) 1 d D U P A 1
F4 F 0.0549(10) 0.1609(5) 0.7686(8) 0.088(3) Uani 0.307(5) 1 d D U P A 1
F1X F 0.3300(4) 0.3009(4) 0.6676(4) 0.0794(13) Uani 0.693(5) 1 d D U P A 2
F2X F 0.1026(6) 0.4028(2) 0.7006(3) 0.0827(13) Uani 0.693(5) 1 d D U P A 2
F3X F -0.0729(3) 0.2490(3) 0.7435(3) 0.0698(11) Uani 0.693(5) 1 d D U P A 2
F4X F 0.1484(5) 0.1485(2) 0.7135(3) 0.0685(10) Uani 0.693(5) 1 d D U P A 2
F5 F 0.1514(4) 0.2426(2) 0.84062(18) 0.0930(8) Uani 1 1 d . . . . .
F6 F 0.1174(3) 0.3155(2) 0.57888(18) 0.0777(6) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N3 Ag1 N1 155.48(8) 1_655 2_676 ?
N3 Ag1 N4 92.65(9) 1_655 . ?
N1 Ag1 N4 91.40(9) 2_676 . ?
N3 Ag1 S2 107.30(6) 1_655 . ?
N1 Ag1 S2 96.97(6) 2_676 . ?
N4 Ag1 S2 88.53(7) . . ?
C3 S1 C6 105.12(14) . . ?
C13 S2 C12 104.48(12) . . ?
C13 S2 Ag1 107.18(8) . . ?
C12 S2 Ag1 99.32(9) . . ?
C1 N1 C5 116.5(2) . . ?
C1 N1 Ag1 119.62(18) . 2_676 ?
C5 N1 Ag1 123.15(17) . 2_676 ?
C7 N2 C11 118.2(2) . . ?
C16 N3 C15 116.7(2) . . ?
C16 N3 Ag1 124.49(17) . 1_455 ?
C15 N3 Ag1 118.83(16) . 1_455 ?
C19 N4 Ag1 159.1(3) . . ?
N1 C1 C2 123.8(3) . . ?
C3 C2 C1 119.3(2) . . ?
C2 C3 C4 117.4(2) . . ?
C2 C3 S1 125.7(2) . . ?
C4 C3 S1 116.8(2) . . ?
C5 C4 C3 119.2(3) . . ?
N1 C5 C4 123.8(2) . . ?
C7 C6 S1 116.37(19) . . ?
N2 C7 C8 122.3(3) . . ?
N2 C7 C6 116.3(2) . . ?
C8 C7 C6 121.2(3) . . ?
C9 C8 C7 119.2(3) . . ?
C10 C9 C8 118.9(3) . . ?
C9 C10 C11 119.2(3) . . ?
N2 C11 C10 122.2(2) . . ?
N2 C11 C12 116.4(2) . . ?
C10 C11 C12 121.4(2) . . ?
C11 C12 S2 114.40(17) . . ?
C17 C13 C14 117.7(2) . . ?
C17 C13 S2 118.15(19) . . ?
C14 C13 S2 124.1(2) . . ?
C15 C14 C13 118.8(2) . . ?
N3 C15 C14 124.0(2) . . ?
N3 C16 C17 123.3(2) . . ?
C16 C17 C13 119.5(2) . . ?
N4 C19 C18 179.7(4) . . ?
F1X P1 F2X 96.0(2) . . ?
F4 P1 F6 104.8(4) . . ?
F1X P1 F6 90.1(2) . . ?
F2X P1 F6 88.42(17) . . ?
F4 P1 F3 94.8(3) . . ?
F6 P1 F3 100.7(3) . . ?
F4 P1 F5 74.5(4) . . ?
F1X P1 F5 90.9(2) . . ?
F2X P1 F5 91.59(17) . . ?
F6 P1 F5 178.94(15) . . ?
F3 P1 F5 78.5(3) . . ?
F4 P1 F1 92.7(3) . . ?
F6 P1 F1 92.5(4) . . ?
F3 P1 F1 162.5(5) . . ?
F5 P1 F1 88.3(4) . . ?
F1X P1 F4X 90.17(18) . . ?
F2X P1 F4X 172.6(2) . . ?
F6 P1 F4X 87.52(15) . . ?
F5 P1 F4X 92.35(16) . . ?
F1X P1 F3X 173.5(2) . . ?
F2X P1 F3X 88.33(18) . . ?
F6 P1 F3X 85.16(15) . . ?
F5 P1 F3X 93.78(16) . . ?
F4X P1 F3X 85.21(17) . . ?
F4 P1 F2 165.1(5) . . ?
F6 P1 F2 89.8(3) . . ?
F3 P1 F2 85.1(3) . . ?
F5 P1 F2 90.9(3) . . ?
F1 P1 F2 83.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.270(2) 1_655 ?
Ag1 N1 2.280(2) 2_676 ?
Ag1 N4 2.595(3) . ?
Ag1 S2 2.7428(7) . ?
S1 C3 1.757(3) . ?
S1 C6 1.817(3) . ?
S2 C13 1.759(2) . ?
S2 C12 1.819(3) . ?
N1 C1 1.334(3) . ?
N1 C5 1.343(3) . ?
N2 C7 1.343(3) . ?
N2 C11 1.346(3) . ?
N3 C16 1.340(3) . ?
N3 C15 1.341(3) . ?
N4 C19 1.112(4) . ?
C1 C2 1.382(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.372(4) . ?
C6 C7 1.508(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.375(4) . ?
C10 C11 1.387(4) . ?
C11 C12 1.505(4) . ?
C13 C17 1.389(4) . ?
C13 C14 1.390(3) . ?
C14 C15 1.375(4) . ?
C16 C17 1.376(4) . ?
C18 C19 1.433(5) . ?
P1 F4 1.484(5) . ?
P1 F1X 1.531(3) . ?
P1 F2X 1.541(3) . ?
P1 F6 1.585(2) . ?
P1 F3 1.586(5) . ?
P1 F5 1.590(2) . ?
P1 F1 1.605(5) . ?
P1 F4X 1.628(3) . ?
P1 F3X 1.660(3) . ?
P1 F2 1.695(6) . ?
