#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:08:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180377 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/46/7204620.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_7204620
loop_
_publ_author_name
'Chen, Wei'
'Du, Miao'
'Bu, Xian-He'
'Zhang, Ruo-Hua'
'Mak, Thomas C. W.'
_publ_section_title
;
 Modifying silver(I) coordination frameworks containing a flexible
 dithioether ligand by variation of counter anions
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              96
_journal_paper_doi               10.1039/b302208k
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C18 H22 Ag N O3 S2'
_chemical_formula_weight         472.36
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.5730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5416(7)
_cell_length_b                   9.1826(5)
_cell_length_c                   17.4612(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1982.91(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7912
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.5193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                3101
_reflns_number_total             3499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302208k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7204620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.919326(16) 1.03950(2) 0.084143(11) 0.05450(10) Uani 1 1 d . . .
N1 N 1.16750(16) 0.9904(2) 0.11460(12) 0.0464(5) Uani 1 1 d . . .
O1 O 1.09962(15) 1.0324(2) 0.05706(10) 0.0647(6) Uani 1 1 d . . .
O2 O 1.26114(18) 0.9672(3) 0.10625(16) 0.0871(7) Uani 1 1 d . . .
O3 O 1.13605(19) 0.9761(3) 0.17740(11) 0.0718(6) Uani 1 1 d . . .
S1 S 0.90897(5) 0.77931(7) 0.13479(3) 0.04549(15) Uani 1 1 d . . .
S2 S 0.82101(5) 1.26467(6) 0.10436(3) 0.04240(14) Uani 1 1 d . . .
C1 C 0.7723(2) 0.7230(2) 0.10776(13) 0.0442(5) Uani 1 1 d . . .
C2 C 0.7154(2) 0.6476(3) 0.15711(16) 0.0570(6) Uani 1 1 d . . .
H2A H 0.7484 0.6243 0.2073 0.068 Uiso 1 1 calc R . .
C3 C 0.6096(3) 0.6076(4) 0.1310(2) 0.0709(8) Uani 1 1 d . . .
H3A H 0.5713 0.5582 0.1641 0.085 Uiso 1 1 calc R . .
C4 C 0.5605(3) 0.6396(4) 0.0575(2) 0.0796(10) Uani 1 1 d . . .
H4A H 0.4884 0.6149 0.0412 0.096 Uiso 1 1 calc R . .
C5 C 0.6177(3) 0.7086(4) 0.00720(19) 0.0755(9) Uani 1 1 d . . .
H5A H 0.5852 0.7263 -0.0438 0.091 Uiso 1 1 calc R . .
C6 C 0.7232(3) 0.7517(3) 0.03219(15) 0.0589(7) Uani 1 1 d . . .
H6A H 0.7613 0.7999 -0.0016 0.071 Uiso 1 1 calc R . .
C7 C 0.70110(18) 1.1965(2) 0.13429(12) 0.0398(5) Uani 1 1 d . . .
C8 C 0.6390(2) 1.0898(3) 0.09236(15) 0.0500(6) Uani 1 1 d . . .
H8A H 0.6587 1.0526 0.0472 0.060 Uiso 1 1 calc R . .
C9 C 0.5475(2) 1.0390(3) 0.11799(19) 0.0635(7) Uani 1 1 d . . .
H9A H 0.5057 0.9670 0.0901 0.076 Uiso 1 1 calc R . .
C10 C 0.5180(3) 1.0940(4) 0.18456(18) 0.0688(8) Uani 1 1 d . . .
H10A H 0.4554 1.0610 0.2009 0.083 Uiso 1 1 calc R . .
C11 C 0.5808(3) 1.1977(4) 0.22677(17) 0.0685(8) Uani 1 1 d . . .
H11A H 0.5615 1.2328 0.2725 0.082 Uiso 1 1 calc R . .
C12 C 0.6729(2) 1.2510(3) 0.20215(14) 0.0531(6) Uani 1 1 d . . .
H12A H 0.7150 1.3220 0.2307 0.064 Uiso 1 1 calc R . .
C13 C 0.9289(2) 0.8010(3) 0.23976(12) 0.0465(5) Uani 1 1 d . . .
H13A H 0.9140 0.7085 0.2627 0.056 Uiso 1 1 calc R . .
H13B H 1.0044 0.8240 0.2579 0.056 Uiso 1 1 calc R . .
C14 C 0.8600(2) 0.9172(3) 0.26920(13) 0.0515(6) Uani 1 1 d . . .
H14A H 0.7845 0.8892 0.2570 0.062 Uiso 1 1 calc R . .
H14B H 0.8687 1.0082 0.2427 0.062 Uiso 1 1 calc R . .
C15 C 0.8905(2) 0.9399(3) 0.35645(13) 0.0477(6) Uani 1 1 d . . .
H15A H 0.8894 0.8466 0.3823 0.057 Uiso 1 1 calc R . .
H15B H 0.9637 0.9775 0.3678 0.057 Uiso 1 1 calc R . .
C16 C 0.8151(2) 1.0444(3) 0.38903(15) 0.0537(6) Uani 1 1 d . . .
H16A H 0.7447 0.9990 0.3858 0.064 Uiso 1 1 calc R . .
H16B H 0.8063 1.1314 0.3571 0.064 Uiso 1 1 calc R . .
C17 C 0.8557(2) 1.0881(3) 0.47314(13) 0.0458(5) Uani 1 1 d . . .
H17A H 0.8800 1.0020 0.5033 0.055 Uiso 1 1 calc R . .
H17B H 0.9169 1.1535 0.4751 0.055 Uiso 1 1 calc R . .
C18 C 0.76727(19) 1.3374(3) 0.00830(13) 0.0464(5) Uani 1 1 d . . .
H18A H 0.7365 1.2588 -0.0254 0.056 Uiso 1 1 calc R . .
H18B H 0.7102 1.4066 0.0125 0.056 Uiso 1 1 calc R . .
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'
Ag Ag -0.8971 1.1015 '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'
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
O1 Ag1 S2 124.39(6) . . ?
O1 Ag1 O1 74.80(7) . 3_775 ?
S2 Ag1 O1 113.04(5) . 3_775 ?
O1 Ag1 S1 98.46(5) . . ?
S2 Ag1 S1 132.77(2) . . ?
O1 Ag1 S1 95.25(5) 3_775 . ?
O2 N1 O3 122.8(2) . . ?
O2 N1 O1 119.4(2) . . ?
O3 N1 O1 117.8(2) . . ?
N1 O1 Ag1 112.70(14) . . ?
N1 O1 Ag1 129.65(16) . 3_775 ?
Ag1 O1 Ag1 105.20(7) . 3_775 ?
C1 S1 C13 105.33(11) . . ?
C1 S1 Ag1 106.38(8) . . ?
C13 S1 Ag1 103.87(8) . . ?
C7 S2 C18 101.35(11) . . ?
C7 S2 Ag1 102.35(7) . . ?
C18 S2 Ag1 107.00(9) . . ?
C6 C1 C2 119.5(3) . . ?
C6 C1 S1 117.0(2) . . ?
C2 C1 S1 123.48(19) . . ?
C3 C2 C1 119.5(3) . . ?
C4 C3 C2 121.0(3) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 C6 120.3(3) . . ?
C5 C6 C1 119.8(3) . . ?
C8 C7 C12 120.5(2) . . ?
C8 C7 S2 121.40(18) . . ?
C12 C7 S2 118.10(18) . . ?
C9 C8 C7 119.6(2) . . ?
C10 C9 C8 120.4(3) . . ?
C11 C10 C9 119.9(3) . . ?
C10 C11 C12 120.8(3) . . ?
C7 C12 C11 118.8(3) . . ?
C14 C13 S1 115.34(17) . . ?
C13 C14 C15 111.9(2) . . ?
C16 C15 C14 113.1(2) . . ?
C15 C16 C17 113.4(2) . . ?
C18 C17 C16 111.0(2) 4_586 . ?
C17 C18 S2 110.69(16) 4_585 . ?
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 O1 2.3868(19) . ?
Ag1 S2 2.4627(6) . ?
Ag1 O1 2.5252(19) 3_775 ?
Ag1 S1 2.5585(6) . ?
N1 O2 1.226(3) . ?
N1 O3 1.232(3) . ?
N1 O1 1.264(3) . ?
O1 Ag1 2.5252(19) 3_775 ?
S1 C1 1.777(3) . ?
S1 C13 1.819(2) . ?
S2 C7 1.785(2) . ?
S2 C18 1.827(2) . ?
C1 C6 1.385(3) . ?
C1 C2 1.392(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.360(5) . ?
C4 C5 1.378(5) . ?
C5 C6 1.381(5) . ?
C7 C8 1.384(3) . ?
C7 C12 1.385(3) . ?
C8 C9 1.380(4) . ?
C9 C10 1.374(4) . ?
C10 C11 1.370(4) . ?
C11 C12 1.387(4) . ?
C13 C14 1.516(3) . ?
C14 C15 1.522(3) . ?
C15 C16 1.521(4) . ?
C16 C17 1.526(3) . ?
C17 C18 1.518(3) 4_586 ?
C18 C17 1.518(3) 4_585 ?
