#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:25:21 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/64/4516452.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_4516452
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         'C16 H12 Ag Cl N2 O4 S'
_chemical_formula_sum            'C16 H12 Ag Cl N2 O4 S'
_chemical_formula_weight         471.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.278(2)
_cell_angle_beta                 90.896(2)
_cell_angle_gamma                114.302(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2575(3)
_cell_length_b                   8.1541(3)
_cell_length_c                   16.1939(6)
_cell_measurement_reflns_used    8807
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.80
_cell_volume                     843.48(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15453
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.8151
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0243
_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)+(0.0292P)²+0.4524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                3787
_reflns_number_total             4080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01050_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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      P-1
_cod_database_code               4516452
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.68375(2) 0.04783(2) 0.246353(10) 0.03102(6) Uani 1 1 d .
N1 N 1.2081(3) 0.1265(3) -0.14223(13) 0.0412(5) Uani 1 1 d .
N2 N 1.0947(3) 0.8495(3) 0.63661(12) 0.0349(4) Uani 1 1 d .
S1 S 0.49269(7) 0.20367(6) 0.19267(3) 0.02458(10) Uani 1 1 d .
C1 C 1.1142(3) 0.1693(3) -0.09343(14) 0.0322(4) Uani 1 1 d .
C2 C 1.0017(3) 0.2251(3) -0.02905(13) 0.0282(4) Uani 1 1 d .
C3 C 0.8300(3) 0.2465(3) -0.05275(13) 0.0299(4) Uani 1 1 d .
H3A H 0.7845 0.2230 -0.1114 0.036 Uiso 1 1 calc R
C4 C 0.7255(3) 0.3029(3) 0.01048(13) 0.0290(4) Uani 1 1 d .
H4A H 0.6062 0.3155 -0.0051 0.035 Uiso 1 1 calc R
C5 C 0.7941(3) 0.3411(3) 0.09641(12) 0.0261(4) Uani 1 1 d .
C6 C 0.9660(3) 0.3185(3) 0.11900(13) 0.0287(4) Uani 1 1 d .
H6A H 1.0126 0.3436 0.1777 0.034 Uiso 1 1 calc R
C7 C 1.0698(3) 0.2600(3) 0.05685(13) 0.0301(4) Uani 1 1 d .
H7A H 1.1865 0.2436 0.0725 0.036 Uiso 1 1 calc R
C8 C 0.6843(3) 0.4067(3) 0.16543(13) 0.0294(4) Uani 1 1 d .
H8A H 0.6182 0.4771 0.1449 0.035 Uiso 1 1 calc R
H8B H 0.7824 0.4900 0.2166 0.035 Uiso 1 1 calc R
C9 C 0.3995(3) 0.3164(3) 0.28240(13) 0.0292(4) Uani 1 1 d .
H9A H 0.3461 0.3964 0.2625 0.035 Uiso 1 1 calc R
H9B H 0.2846 0.2190 0.3004 0.035 Uiso 1 1 calc R
C10 C 0.5568(3) 0.4330(3) 0.35862(12) 0.0250(4) Uani 1 1 d .
C11 C 0.6647(3) 0.6232(3) 0.36923(13) 0.0289(4) Uani 1 1 d .
H11A H 0.6410 0.6791 0.3273 0.035 Uiso 1 1 calc R
C12 C 0.8064(3) 0.7322(3) 0.44002(13) 0.0311(4) Uani 1 1 d .
H12A H 0.8800 0.8625 0.4470 0.037 Uiso 1 1 calc R
C13 C 0.8399(3) 0.6489(3) 0.50111(12) 0.0269(4) Uani 1 1 d .
C14 C 0.7327(3) 0.4583(3) 0.49147(13) 0.0280(4) Uani 1 1 d .
H14A H 0.7559 0.4025 0.5336 0.034 Uiso 1 1 calc R
C15 C 0.5924(3) 0.3513(3) 0.42021(13) 0.0279(4) Uani 1 1 d .
H15A H 0.5195 0.2208 0.4130 0.034 Uiso 1 1 calc R
C16 C 0.9832(3) 0.7615(3) 0.57651(13) 0.0293(4) Uani 1 1 d .
Cl1 Cl 0.23627(7) -0.23974(7) 0.30545(3) 0.03087(11) Uani 1 1 d .
O1 O 0.3837(2) -0.2543(2) 0.24772(12) 0.0446(4) Uani 1 1 d .
O2 O 0.1147(2) -0.4210(2) 0.31656(10) 0.0350(3) Uani 1 1 d .
O3 O 0.1117(3) -0.1720(3) 0.26755(13) 0.0516(5) Uani 1 1 d .
O4 O 0.3413(4) -0.1170(3) 0.38600(13) 0.0659(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'
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
N2 Ag1 N1 106.87(7) 2_766 2_755
N2 Ag1 S1 129.15(5) 2_766 .
N1 Ag1 S1 115.38(5) 2_755 .
N2 Ag1 O1 110.88(7) 2_766 .
N1 Ag1 O1 87.33(7) 2_755 .
S1 Ag1 O1 98.42(4) . .
C1 N1 Ag1 162.53(19) . 2_755
C16 N2 Ag1 165.13(18) . 2_766
C8 S1 C9 100.73(9) . .
C8 S1 Ag1 105.88(7) . .
C9 S1 Ag1 109.24(7) . .
N1 C1 C2 177.7(2) . .
C3 C2 C7 120.81(18) . .
C3 C2 C1 120.11(19) . .
C7 C2 C1 119.08(19) . .
C2 C3 C4 119.09(19) . .
C3 C4 C5 120.56(19) . .
C6 C5 C4 119.58(18) . .
C6 C5 C8 119.57(18) . .
C4 C5 C8 120.85(18) . .
C7 C6 C5 120.52(19) . .
C6 C7 C2 119.42(19) . .
C5 C8 S1 108.66(13) . .
C10 C9 S1 114.51(13) . .
C11 C10 C15 119.49(18) . .
C11 C10 C9 120.33(18) . .
C15 C10 C9 120.17(18) . .
C12 C11 C10 120.77(19) . .
C11 C12 C13 119.14(19) . .
C14 C13 C12 120.81(19) . .
C14 C13 C16 119.33(18) . .
C12 C13 C16 119.84(19) . .
C15 C14 C13 119.32(19) . .
C14 C15 C10 120.48(18) . .
N2 C16 C13 179.2(2) . .
O4 Cl1 O3 111.19(13) . .
O4 Cl1 O2 109.29(11) . .
O3 Cl1 O2 110.44(11) . .
O4 Cl1 O1 109.35(13) . .
O3 Cl1 O1 108.11(11) . .
O2 Cl1 O1 108.41(10) . .
Cl1 O1 Ag1 116.42(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.2239(18) 2_766
Ag1 N1 2.3106(18) 2_755
Ag1 S1 2.4926(5) .
Ag1 O1 2.5341(17) .
N1 C1 1.138(3) .
N1 Ag1 2.3106(18) 2_755
N2 C16 1.137(3) .
N2 Ag1 2.2239(18) 2_766
S1 C8 1.824(2) .
S1 C9 1.8280(19) .
C1 C2 1.441(3) .
C2 C3 1.388(3) .
C2 C7 1.393(3) .
C3 C4 1.389(3) .
C4 C5 1.390(3) .
C5 C6 1.389(3) .
C5 C8 1.508(3) .
C6 C7 1.381(3) .
C9 C10 1.501(3) .
C10 C11 1.386(3) .
C10 C15 1.395(3) .
C11 C12 1.380(3) .
C12 C13 1.392(3) .
C13 C14 1.391(3) .
C13 C16 1.441(3) .
C14 C15 1.378(3) .
Cl1 O4 1.4233(19) .
Cl1 O3 1.4309(17) .
Cl1 O2 1.4315(15) .
Cl1 O1 1.4553(17) .
