#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:38:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179670 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/23/4512387.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_4512387
loop_
_publ_author_name
'Kim, Hyun Jee'
'Park, In-Hyeok'
'Lee, Ji-Eun'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Supramolecular Silver(I), Copper(I), and Mercury(II) Complexes with
 Thiamacrocycles Exhibiting Different Types of Endo- or Exocoordination
 Modes: From Monomer and Dimer to One-Dimensional and Two-Dimensional
 Polymers
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6269
_journal_paper_doi               10.1021/cg500966z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C19 H22 Ag N O6 S2'
_chemical_formula_weight         532.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.405(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.8259(14)
_cell_length_b                   12.510(2)
_cell_length_c                   9.9956(16)
_cell_measurement_reflns_used    4426
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.64
_cell_volume                     1027.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5700
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.7924
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.045
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0250P)²+1.5978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3638
_reflns_number_total             3744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500966z_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512387--4512397.cif.
;
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4512387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -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 0.35848(6) -0.73444(3) -0.87299(6) 0.02055(14) Uani 1 1 d .
S1 S 0.30039(18) -0.55188(13) -0.98263(17) 0.0197(3) Uani 1 1 d .
S2 S 0.34665(18) -0.93230(13) -0.92764(19) 0.0207(3) Uani 1 1 d .
O1 O 0.1444(6) -0.6478(4) -0.7451(5) 0.0271(10) Uani 1 1 d .
O2 O 0.1928(5) -0.8229(3) -0.7022(5) 0.0212(9) Uani 1 1 d .
O3 O 0.2086(7) -0.7664(4) -1.1728(6) 0.0238(11) Uani 1 1 d .
O4 O 0.5516(7) -0.7866(6) -0.6132(7) 0.0388(15) Uani 1 1 d .
O5 O 0.6635(6) -0.6824(4) -0.7202(6) 0.0299(11) Uani 1 1 d .
O6 O 0.8113(7) -0.7632(5) -0.5242(7) 0.0386(14) Uani 1 1 d .
N1 N 0.6777(7) -0.7425(4) -0.6180(7) 0.0222(12) Uani 1 1 d .
C1 C 0.1797(9) -0.7272(5) -0.6350(8) 0.0221(13) Uani 1 1 d .
H1A H 0.2829 -0.7106 -0.5550 0.027 Uiso 1 1 calc R
H1B H 0.0910 -0.7315 -0.5967 0.027 Uiso 1 1 calc R
C2 C 0.0495(7) -0.8715(5) -0.7897(6) 0.0161(11) Uani 1 1 d .
C3 C -0.1036(8) -0.8299(5) -0.8128(7) 0.0194(12) Uani 1 1 d .
H3A H -0.1152 -0.7634 -0.7716 0.023 Uiso 1 1 calc R
C4 C -0.2397(7) -0.8870(6) -0.8973(7) 0.0228(14) Uani 1 1 d .
H4A H -0.3451 -0.8594 -0.9132 0.027 Uiso 1 1 calc R
C5 C -0.2243(8) -0.9822(6) -0.9580(7) 0.0256(14) Uani 1 1 d .
H5A H -0.3182 -1.0217 -1.0132 0.031 Uiso 1 1 calc R
C6 C -0.0679(8) -1.0212(5) -0.9380(7) 0.0207(13) Uani 1 1 d .
H6A H -0.0564 -1.0867 -0.9815 0.025 Uiso 1 1 calc R
C7 C 0.0699(7) -0.9645(5) -0.8552(7) 0.0201(12) Uani 1 1 d .
C8 C 0.2365(7) -1.0079(5) -0.8337(7) 0.0183(12) Uani 1 1 d .
H8A H 0.2250 -1.0829 -0.8675 0.022 Uiso 1 1 calc R
H8B H 0.3025 -1.0082 -0.7296 0.022 Uiso 1 1 calc R
C9 C 0.2176(9) -0.9499(6) -1.1173(8) 0.0282(15) Uani 1 1 d .
H9A H 0.2883 -0.9631 -1.1729 0.034 Uiso 1 1 calc R
H9B H 0.1492 -1.0142 -1.1263 0.034 Uiso 1 1 calc R
C10 C 0.1101(8) -0.8577(6) -1.1817(7) 0.0278(15) Uani 1 1 d .
H10A H 0.0435 -0.8731 -1.2834 0.033 Uiso 1 1 calc R
H10B H 0.0359 -0.8446 -1.1294 0.033 Uiso 1 1 calc R
C11 C 0.1191(8) -0.6715(5) -1.2265(7) 0.0230(13) Uani 1 1 d .
H11A H 0.0276 -0.6659 -1.1920 0.028 Uiso 1 1 calc R
H11B H 0.0738 -0.6731 -1.3328 0.028 Uiso 1 1 calc R
C12 C 0.2315(8) -0.5766(5) -1.1746(7) 0.0203(13) Uani 1 1 d .
H12A H 0.1745 -0.5119 -1.2257 0.024 Uiso 1 1 calc R
H12B H 0.3280 -0.5877 -1.2011 0.024 Uiso 1 1 calc R
C13 C 0.1089(8) -0.5086(5) -0.9671(7) 0.0223(13) Uani 1 1 d .
H13A H 0.0594 -0.4513 -1.0380 0.027 Uiso 1 1 calc R
H13B H 0.0320 -0.5694 -0.9891 0.027 Uiso 1 1 calc R
C14 C 0.1372(7) -0.4677(5) -0.8183(7) 0.0216(13) Uani 1 1 d .
C15 C 0.1478(9) -0.3601(6) -0.7867(8) 0.0300(15) Uani 1 1 d .
H15A H 0.1379 -0.3095 -0.8602 0.036 Uiso 1 1 calc R
C16 C 0.1730(10) -0.3250(6) -0.6482(10) 0.0344(17) Uani 1 1 d .
H16A H 0.1799 -0.2505 -0.6280 0.041 Uiso 1 1 calc R
C17 C 0.1879(9) -0.3971(6) -0.5401(8) 0.0291(15) Uani 1 1 d .
H17A H 0.2060 -0.3726 -0.4455 0.035 Uiso 1 1 calc R
C18 C 0.1764(8) -0.5052(6) -0.5695(8) 0.0253(14) Uani 1 1 d .
H18A H 0.1833 -0.5547 -0.4954 0.030 Uiso 1 1 calc R
C19 C 0.1548(8) -0.5424(5) -0.7061(7) 0.0206(13) 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'
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
S1 Ag1 S2 144.35(6)
C12 S1 C13 100.1(3)
C12 S1 Ag1 104.1(2)
C13 S1 Ag1 106.3(2)
C9 S2 C8 102.8(3)
C9 S2 Ag1 107.6(2)
C8 S2 Ag1 112.4(2)
C19 O1 C1 118.5(5)
C2 O2 C1 117.5(5)
C10 O3 C11 114.0(6)
O6 N1 O5 122.3(6)
O6 N1 O4 119.4(7)
O5 N1 O4 118.2(6)
O2 C1 O1 104.9(5)
C7 C2 C3 121.7(6)
C7 C2 O2 114.9(5)
C3 C2 O2 123.3(6)
C2 C3 C4 118.9(6)
C5 C4 C3 121.0(6)
C4 C5 C6 119.4(6)
C7 C6 C5 120.5(6)
C2 C7 C6 118.4(6)
C2 C7 C8 121.7(6)
C6 C7 C8 119.8(6)
C7 C8 S2 114.3(4)
C10 C9 S2 114.4(5)
O3 C10 C9 108.6(6)
O3 C11 C12 108.8(5)
C11 C12 S1 114.9(4)
C14 C13 S1 111.0(4)
C15 C14 C19 118.8(6)
C15 C14 C13 122.1(6)
C19 C14 C13 119.2(6)
C14 C15 C16 120.7(7)
C17 C16 C15 120.6(7)
C16 C17 C18 119.8(7)
C17 C18 C19 120.7(7)
O1 C19 C18 125.0(6)
O1 C19 C14 115.5(6)
C18 C19 C14 119.4(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ag1 S1 2.5040(18)
Ag1 S2 2.5287(17)
S1 C12 1.815(7)
S1 C13 1.834(7)
S2 C9 1.834(7)
S2 C8 1.841(6)
O1 C19 1.370(8)
O1 C1 1.429(8)
O2 C2 1.388(7)
O2 C1 1.398(8)
O3 C10 1.418(8)
O3 C11 1.418(8)
O4 N1 1.259(8)
O5 N1 1.238(8)
O6 N1 1.237(9)
C2 C7 1.380(9)
C2 C3 1.386(8)
C3 C4 1.388(9)
C4 C5 1.365(11)
C5 C6 1.408(9)
C6 C7 1.390(9)
C7 C8 1.507(8)
C9 C10 1.483(10)
C11 C12 1.513(9)
C13 C14 1.505(9)
C14 C15 1.378(10)
C14 C19 1.423(10)
C15 C16 1.391(11)
C16 C17 1.377(11)
C17 C18 1.379(10)
C18 C19 1.389(9)
