#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:25:21 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/64/4516454.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_4516454
loop_
_publ_author_name
'Lee, Eunji'
'Ju, Huiyeong'
'Kim, Seulgi'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Anion-Directed Coordination Networks of a Flexible S-Pivot Ligand and
 Anion Exchange in the Solid State
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5427
_journal_paper_doi               10.1021/acs.cgd.5b01050
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C64 H48 Ag3 N8 S4, 3(F6 P), 4(C H2 Cl2)'
_chemical_formula_sum            'C68 H56 Ag3 Cl8 F18 N8 P3 S4'
_chemical_formula_weight         2155.57
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.9049(4)
_cell_length_b                   14.6808(3)
_cell_length_c                   14.2515(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.47
_cell_volume                     4158.71(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75216
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.8265
_exptl_absorpt_correction_T_min  0.7518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+5.5936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                7600
_reflns_number_total             10052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01050_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4516454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 1.0000 -0.28848(2) 0.7500 0.03806(9) Uani 1 2 d S
Ag2 Ag 0.679452(12) 0.167160(16) 0.709140(19) 0.03820(8) Uani 1 1 d .
N1 N 0.77997(15) 0.0966(2) 0.7811(2) 0.0507(8) Uani 1 1 d .
N2 N 1.05015(15) -0.6065(2) 1.1727(2) 0.0478(7) Uani 1 1 d .
N3 N 0.37768(17) -0.0316(2) 0.3238(2) 0.0529(8) Uani 1 1 d .
N4 N 0.65322(18) 0.7582(2) 0.3407(2) 0.0530(8) Uani 1 1 d .
S1 S 1.09909(4) -0.19833(5) 0.85682(5) 0.03085(16) Uani 1 1 d .
S2 S 0.65248(4) 0.29312(5) 0.58638(6) 0.03082(16) Uani 1 1 d .
C1 C 0.82832(17) 0.0558(2) 0.8018(2) 0.0384(7) Uani 1 1 d .
C2 C 0.88997(15) 0.0039(2) 0.8342(2) 0.0324(7) Uani 1 1 d .
C3 C 0.95073(16) 0.0446(2) 0.8380(2) 0.0350(7) Uani 1 1 d .
H3A H 0.9519 0.1052 0.8151 0.042 Uiso 1 1 calc R
C4 C 1.00927(16) -0.0044(2) 0.8755(2) 0.0338(7) Uani 1 1 d .
H4A H 1.0511 0.0229 0.8790 0.041 Uiso 1 1 calc R
C5 C 1.00785(15) -0.0926(2) 0.9082(2) 0.0312(6) Uani 1 1 d .
C6 C 0.94671(17) -0.1328(2) 0.9022(2) 0.0362(7) Uani 1 1 d .
H6A H 0.9455 -0.1939 0.9234 0.043 Uiso 1 1 calc R
C7 C 0.88800(17) -0.0848(2) 0.8659(2) 0.0380(7) Uani 1 1 d .
H7A H 0.8462 -0.1123 0.8624 0.046 Uiso 1 1 calc R
C8 C 1.07201(18) -0.1447(2) 0.9524(2) 0.0408(8) Uani 1 1 d .
H8A H 1.0649 -0.1918 0.9979 0.049 Uiso 1 1 calc R
H8B H 1.1075 -0.1027 0.9910 0.049 Uiso 1 1 calc R
C9 C 1.16567(15) -0.2719(2) 0.9327(2) 0.0366(7) Uani 1 1 d .
H9A H 1.1891 -0.3011 0.8900 0.044 Uiso 1 1 calc R
H9B H 1.1989 -0.2338 0.9816 0.044 Uiso 1 1 calc R
C10 C 1.14068(14) -0.3445(2) 0.9864(2) 0.0314(6) Uani 1 1 d .
C11 C 1.14102(16) -0.3322(2) 1.0831(2) 0.0370(7) Uani 1 1 d .
H11A H 1.1583 -0.2771 1.1163 0.044 Uiso 1 1 calc R
C12 C 1.11678(17) -0.3985(2) 1.1320(2) 0.0389(7) Uani 1 1 d .
H12A H 1.1161 -0.3887 1.1976 0.047 Uiso 1 1 calc R
C13 C 1.09337(15) -0.4797(2) 1.0835(2) 0.0340(7) Uani 1 1 d .
C14 C 1.09377(15) -0.4945(2) 0.9876(2) 0.0353(7) Uani 1 1 d .
H14A H 1.0781 -0.5505 0.9552 0.042 Uiso 1 1 calc R
C15 C 1.11723(15) -0.4267(2) 0.9400(2) 0.0333(7) Uani 1 1 d .
H15A H 1.1174 -0.4363 0.8742 0.040 Uiso 1 1 calc R
C16 C 1.06900(16) -0.5506(2) 1.1333(2) 0.0401(8) Uani 1 1 d .
C17 C 0.40573(17) 0.0297(2) 0.3639(3) 0.0432(8) Uani 1 1 d .
C18 C 0.44360(15) 0.1064(2) 0.4152(3) 0.0363(7) Uani 1 1 d .
C19 C 0.46712(16) 0.1711(2) 0.3633(3) 0.0389(7) Uani 1 1 d .
H19A H 0.4565 0.1665 0.2936 0.047 Uiso 1 1 calc R
C20 C 0.50596(16) 0.2422(2) 0.4131(2) 0.0371(7) Uani 1 1 d .
H20A H 0.5222 0.2866 0.3776 0.044 Uiso 1 1 calc R
C21 C 0.52157(14) 0.2497(2) 0.5150(2) 0.0319(7) Uani 1 1 d .
C22 C 0.49690(17) 0.1856(2) 0.5659(3) 0.0403(8) Uani 1 1 d .
H22A H 0.5069 0.1909 0.6354 0.048 Uiso 1 1 calc R
C23 C 0.45779(17) 0.1137(2) 0.5167(3) 0.0441(8) Uani 1 1 d .
H23A H 0.4409 0.0699 0.5521 0.053 Uiso 1 1 calc R
C24 C 0.56548(15) 0.3257(2) 0.5690(3) 0.0364(7) Uani 1 1 d .
H24A H 0.5583 0.3359 0.6337 0.044 Uiso 1 1 calc R
H24B H 0.5546 0.3828 0.5303 0.044 Uiso 1 1 calc R
C25 C 0.69451(16) 0.3934(2) 0.6515(2) 0.0335(7) Uani 1 1 d .
H25A H 0.6766 0.4075 0.7065 0.040 Uiso 1 1 calc R
H25B H 0.7432 0.3809 0.6798 0.040 Uiso 1 1 calc R
C26 C 0.68439(14) 0.47400(19) 0.5840(2) 0.0282(6) Uani 1 1 d .
C27 C 0.71663(15) 0.4773(2) 0.5123(2) 0.0332(7) Uani 1 1 d .
H27A H 0.7451 0.4285 0.5069 0.040 Uiso 1 1 calc R
C28 C 0.70780(15) 0.5504(2) 0.4490(2) 0.0354(7) Uani 1 1 d .
H28A H 0.7298 0.5521 0.3999 0.043 Uiso 1 1 calc R
C29 C 0.66650(15) 0.6213(2) 0.4577(2) 0.0318(6) Uani 1 1 d .
C30 C 0.63364(16) 0.6188(2) 0.5284(2) 0.0357(7) Uani 1 1 d .
H30A H 0.6052 0.6677 0.5338 0.043 Uiso 1 1 calc R
C31 C 0.64252(15) 0.5451(2) 0.5908(2) 0.0335(7) Uani 1 1 d .
H31A H 0.6197 0.5429 0.6389 0.040 Uiso 1 1 calc R
C32 C 0.65792(17) 0.6982(2) 0.3922(3) 0.0399(7) Uani 1 1 d .
C33 C 0.2878(2) 0.7021(3) 0.6950(4) 0.0606(11) Uani 1 1 d .
H33A H 0.2786 0.7202 0.6251 0.073 Uiso 1 1 calc R
H33B H 0.3339 0.6768 0.7186 0.073 Uiso 1 1 calc R
Cl1 Cl 0.23026(5) 0.61844(8) 0.70320(9) 0.0664(3) Uani 1 1 d .
Cl2 Cl 0.28284(6) 0.79866(8) 0.76559(10) 0.0723(3) Uani 1 1 d .
C34 C 0.2803(3) -0.0475(4) 0.5472(5) 0.0955(19) Uani 1 1 d .
H34A H 0.2717 -0.0325 0.6100 0.115 Uiso 1 1 calc R
H34B H 0.2483 -0.0961 0.5145 0.115 Uiso 1 1 calc R
Cl3 Cl 0.36108(6) -0.08940(8) 0.57389(9) 0.0660(3) Uani 1 1 d .
Cl4 Cl 0.26374(9) 0.04847(10) 0.47245(13) 0.1023(5) Uani 1 1 d .
P1 P 0.13366(5) 0.75145(7) 0.39182(7) 0.0432(2) Uani 1 1 d .
F1 F 0.20843(17) 0.7621(3) 0.3985(4) 0.163(2) Uani 1 1 d .
F2 F 0.1534(3) 0.7339(3) 0.5039(2) 0.1492(19) Uani 1 1 d .
F3 F 0.06033(17) 0.7423(3) 0.3896(4) 0.1494(18) Uani 1 1 d .
F4 F 0.1119(2) 0.7686(2) 0.2795(2) 0.1305(17) Uani 1 1 d .
F5 F 0.13172(15) 0.85711(17) 0.4119(2) 0.0856(9) Uani 1 1 d .
F6 F 0.13906(15) 0.64577(15) 0.37193(19) 0.0721(7) Uani 1 1 d .
P2 P 0.5000 0.47863(8) 0.2500 0.0353(3) Uani 1 2 d S
F7 F 0.48831(11) 0.47832(15) 0.13444(14) 0.0531(5) Uani 1 1 d .
F8 F 0.44456(11) 0.40067(17) 0.23655(18) 0.0622(6) Uani 1 1 d .
F9 F 0.55661(14) 0.55317(18) 0.26309(18) 0.0779(8) 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'
Cl Cl 0.1484 0.1585 '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
N2 Ag1 N2 96.91(16) 4_545 3_747
N2 Ag1 S1 103.10(7) 4_545 .
N2 Ag1 S1 117.84(8) 3_747 .
N2 Ag1 S1 117.84(8) 4_545 2_756
N2 Ag1 S1 103.10(7) 3_747 2_756
S1 Ag1 S1 116.95(4) . 2_756
N1 Ag2 N3 92.67(12) . 3_656
N1 Ag2 N4 105.07(12) . 4_566
N3 Ag2 N4 109.18(12) 3_656 4_566
N1 Ag2 S2 129.09(8) . .
N3 Ag2 S2 120.73(8) 3_656 .
N4 Ag2 S2 98.88(8) 4_566 .
C1 N1 Ag2 168.6(3) . .
C16 N2 Ag1 173.4(3) . 3_747
C17 N3 Ag2 162.1(3) . 3_656
C32 N4 Ag2 151.2(3) . 4_565
C8 S1 C9 99.78(15) . .
C8 S1 Ag1 106.97(12) . .
C9 S1 Ag1 112.23(11) . .
C25 S2 C24 99.27(15) . .
C25 S2 Ag2 105.98(10) . .
C24 S2 Ag2 106.86(11) . .
N1 C1 C2 176.5(4) . .
C7 C2 C3 120.8(3) . .
C7 C2 C1 119.2(3) . .
C3 C2 C1 120.0(3) . .
C4 C3 C2 118.8(3) . .
C3 C4 C5 120.8(3) . .
C4 C5 C6 119.6(3) . .
C4 C5 C8 120.6(3) . .
C6 C5 C8 119.8(3) . .
C7 C6 C5 120.4(3) . .
C6 C7 C2 119.6(3) . .
C5 C8 S1 110.7(2) . .
C10 C9 S1 113.6(2) . .
C11 C10 C15 118.6(3) . .
C11 C10 C9 121.3(3) . .
C15 C10 C9 120.2(3) . .
C12 C11 C10 121.3(3) . .
C11 C12 C13 118.8(3) . .
C14 C13 C12 121.1(3) . .
C14 C13 C16 118.9(3) . .
C12 C13 C16 120.0(3) . .
C15 C14 C13 119.0(3) . .
C14 C15 C10 121.3(3) . .
N2 C16 C13 179.7(4) . .
N3 C17 C18 178.0(4) . .
C19 C18 C23 120.4(3) . .
C19 C18 C17 119.8(3) . .
C23 C18 C17 119.8(3) . .
C20 C19 C18 119.7(3) . .
C19 C20 C21 120.6(3) . .
C22 C21 C20 119.3(3) . .
C22 C21 C24 120.4(3) . .
C20 C21 C24 120.2(3) . .
C21 C22 C23 120.7(3) . .
C22 C23 C18 119.2(3) . .
C21 C24 S2 107.5(2) . .
C26 C25 S2 111.3(2) . .
C31 C26 C27 119.2(3) . .
C31 C26 C25 121.1(3) . .
C27 C26 C25 119.7(3) . .
C28 C27 C26 120.8(3) . .
C27 C28 C29 119.2(3) . .
C28 C29 C30 120.7(3) . .
C28 C29 C32 119.2(3) . .
C30 C29 C32 120.1(3) . .
C31 C30 C29 119.5(3) . .
C30 C31 C26 120.6(3) . .
N4 C32 C29 177.8(4) . .
Cl1 C33 Cl2 111.3(2) . .
Cl3 C34 Cl4 114.8(3) . .
F3 P1 F2 87.3(3) . .
F3 P1 F4 91.2(3) . .
F2 P1 F4 178.5(3) . .
F3 P1 F1 177.6(3) . .
F2 P1 F1 90.7(3) . .
F4 P1 F1 90.9(3) . .
F3 P1 F5 90.4(2) . .
F2 P1 F5 89.43(19) . .
F4 P1 F5 90.71(17) . .
F1 P1 F5 88.40(18) . .
F3 P1 F6 92.1(2) . .
F2 P1 F6 90.61(17) . .
F4 P1 F6 89.33(15) . .
F1 P1 F6 89.03(17) . .
F5 P1 F6 177.43(17) . .
F9 P2 F9 92.3(2) . 2_655
F9 P2 F7 90.60(12) . 2_655
F9 P2 F7 89.62(12) 2_655 2_655
F9 P2 F7 89.63(12) . .
F9 P2 F7 90.60(12) 2_655 .
F7 P2 F7 179.68(19) 2_655 .
F9 P2 F8 178.06(16) . .
F9 P2 F8 89.60(15) 2_655 .
F7 P2 F8 89.73(12) 2_655 .
F7 P2 F8 90.04(12) . .
F9 P2 F8 89.60(15) . 2_655
F9 P2 F8 178.06(16) 2_655 2_655
F7 P2 F8 90.04(12) 2_655 2_655
F7 P2 F8 89.73(12) . 2_655
F8 P2 F8 88.49(19) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.325(3) 4_545
Ag1 N2 2.325(3) 3_747
Ag1 S1 2.5311(8) .
Ag1 S1 2.5312(8) 2_756
Ag2 N1 2.282(3) .
Ag2 N3 2.293(3) 3_656
Ag2 N4 2.378(3) 4_566
Ag2 S2 2.4874(8) .
N1 C1 1.132(4) .
N2 C16 1.131(4) .
N2 Ag1 2.325(3) 3_747
N3 C17 1.129(4) .
N3 Ag2 2.293(3) 3_656
N4 C32 1.132(4) .
N4 Ag2 2.378(3) 4_565
S1 C8 1.809(3) .
S1 C9 1.828(3) .
S2 C25 1.815(3) .
S2 C24 1.822(3) .
C1 C2 1.444(4) .
C2 C7 1.383(5) .
C2 C3 1.389(4) .
C3 C4 1.377(4) .
C4 C5 1.380(4) .
C5 C6 1.386(4) .
C5 C8 1.502(4) .
C6 C7 1.370(5) .
C9 C10 1.498(4) .
C10 C11 1.387(4) .
C10 C15 1.390(4) .
C11 C12 1.381(5) .
C12 C13 1.389(5) .
C13 C14 1.386(4) .
C13 C16 1.440(5) .
C14 C15 1.377(5) .
C17 C18 1.438(5) .
C18 C19 1.385(5) .
C18 C23 1.388(5) .
C19 C20 1.377(5) .
C20 C21 1.391(5) .
C21 C22 1.381(5) .
C21 C24 1.498(4) .
C22 C23 1.385(5) .
C25 C26 1.498(4) .
C26 C31 1.385(4) .
C26 C27 1.387(4) .
C27 C28 1.378(4) .
C28 C29 1.382(4) .
C29 C30 1.384(4) .
C29 C32 1.440(5) .
C30 C31 1.377(4) .
C33 Cl1 1.749(4) .
C33 Cl2 1.760(5) .
C34 Cl3 1.726(5) .
C34 Cl4 1.735(5) .
P1 F3 1.529(3) .
P1 F2 1.543(3) .
P1 F4 1.544(3) .
P1 F1 1.544(3) .
P1 F5 1.580(3) .
P1 F6 1.587(2) .
P2 F9 1.580(2) .
P2 F9 1.580(2) 2_655
P2 F7 1.5882(19) 2_655
P2 F7 1.5883(19) .
P2 F8 1.598(2) .
P2 F8 1.598(2) 2_655
