#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:02:06 +0100 (vie 25 de mar de 2016) $
#$Revision: 179822 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/18/7011873.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_7011873
loop_
_publ_author_name
'Brammer, Lee'
'Rodger, Colin S.'
'Blake, Alexander J.'
'Brooks, Neil R.'
'Champness, Neil R.'
'Cunningham, John W.'
'Hubberstey, Peter'
'Teat, Simon J.'
'Wilson, Claire'
'Schröder, Martin'
_publ_section_title
;
 Bridging mode flexibility of 1,3-dithiacyclohexane in silver(i)
 co-ordination polymers
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4134
_journal_paper_doi               10.1039/b205278b
_journal_year                    2002
_chemical_formula_sum            'C4 H8 Ag N O3 S2'
_chemical_formula_weight         290.10
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.122(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9178(12)
_cell_length_b                   7.9633(15)
_cell_length_c                   15.994(3)
_cell_measurement_reflns_used    5275
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.9525
_cell_measurement_theta_min      2.5465
_cell_volume                     881.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12296
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         30.43
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.720
_exptl_absorpt_correction_T_max  0.7700
_exptl_absorpt_correction_T_min  0.3121
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction was based upon symmetry equivalent and 
repeated intensity measurements using the program SADABS 
(Sheldrick, 1995), which is based upon the method of 
Blessing (Blessing, 1995).
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.633
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0536
_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)+(0.0893P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                1961
_reflns_number_total             2550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205278b.txt
_cod_data_source_block           l14300s
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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)/n
_cod_database_code               7011873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.28514(5) 0.51319(4) -0.00331(2) 0.04410(16) Uani 1 1 d . . .
S1 S 0.71137(17) 0.55709(17) 0.15196(7) 0.0471(3) Uani 1 1 d . . .
C2 C 0.4789(8) 0.5118(6) 0.1966(3) 0.0478(11) Uani 1 1 d . . .
H2A H 0.4786 0.5500 0.2542 0.057 Uiso 1 1 calc R . .
H2B H 0.4607 0.3910 0.1972 0.057 Uiso 1 1 calc R . .
S3 S 0.27602(16) 0.60696(16) 0.14258(7) 0.0470(3) Uani 1 1 d . . .
C4 C 0.3445(9) 0.8250(7) 0.1435(4) 0.0719(16) Uani 1 1 d . . .
H4A H 0.2478 0.8887 0.1131 0.086 Uiso 1 1 calc R . .
H4B H 0.3438 0.8645 0.2009 0.086 Uiso 1 1 calc R . .
C5 C 0.5402(9) 0.8618(6) 0.1062(4) 0.0701(16) Uani 1 1 d . . .
H5A H 0.5417 0.8212 0.0491 0.084 Uiso 1 1 calc R . .
H5B H 0.5582 0.9826 0.1045 0.084 Uiso 1 1 calc R . .
C6 C 0.7080(8) 0.7849(7) 0.1526(4) 0.0640(15) Uani 1 1 d . . .
H6A H 0.7045 0.8231 0.2102 0.077 Uiso 1 1 calc R . .
H6B H 0.8272 0.8254 0.1281 0.077 Uiso 1 1 calc R . .
N1 N 0.0321(6) 0.2194(5) 0.0827(3) 0.0507(9) Uani 1 1 d . . .
O1 O 0.0170(5) 0.2933(5) 0.0130(2) 0.0527(8) Uani 1 1 d . . .
O2 O -0.1137(8) 0.1597(7) 0.1149(3) 0.1088(19) Uani 1 1 d . . .
O3 O 0.1893(7) 0.2149(5) 0.1185(3) 0.0825(13) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0350(2) 0.0596(3) 0.0377(2) -0.00499(13) 0.00121(15) 0.00035(13)
S1 0.0374(5) 0.0692(7) 0.0346(5) -0.0015(5) -0.0009(4) -0.0017(5)
C2 0.049(3) 0.066(3) 0.028(2) 0.0042(17) 0.000(2) -0.007(2)
S3 0.0358(5) 0.0642(7) 0.0412(5) -0.0068(5) 0.0066(4) -0.0028(5)
C4 0.068(4) 0.058(3) 0.090(4) -0.030(3) 0.009(3) 0.011(3)
C5 0.085(4) 0.042(2) 0.083(4) -0.010(3) 0.019(3) -0.011(3)
C6 0.059(3) 0.067(3) 0.066(3) -0.026(3) 0.011(3) -0.028(3)
N1 0.056(2) 0.0393(18) 0.057(2) 0.0102(17) -0.0028(19) -0.0076(16)
O1 0.052(2) 0.0602(19) 0.0455(17) 0.0149(14) 0.0036(15) 0.0019(14)
O2 0.098(4) 0.133(4) 0.095(3) 0.053(3) -0.004(3) -0.057(4)
O3 0.077(3) 0.073(2) 0.097(3) 0.015(2) -0.038(3) 0.004(2)
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ag1 S3 175.41(4) 3_665 . ?
S1 Ag1 O1 87.19(8) 3_665 . ?
S3 Ag1 O1 95.24(8) . . ?
S1 Ag1 Ag1 90.37(3) 3_665 3_665 ?
S3 Ag1 Ag1 90.88(3) . 3_665 ?
O1 Ag1 Ag1 132.03(8) . 3_665 ?
C2 S1 C6 100.8(2) . . ?
C2 S1 Ag1 110.58(16) . 3_665 ?
C6 S1 Ag1 103.60(19) . 3_665 ?
S1 C2 S3 114.8(2) . . ?
C4 S3 C2 101.3(3) . . ?
C4 S3 Ag1 107.1(2) . . ?
C2 S3 Ag1 107.77(16) . . ?
C5 C4 S3 114.9(4) . . ?
C6 C5 C4 114.6(5) . . ?
C5 C6 S1 114.5(3) . . ?
O3 N1 O2 121.3(5) . . ?
O3 N1 O1 119.8(4) . . ?
O2 N1 O1 118.8(5) . . ?
N1 O1 Ag1 110.4(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 S1 2.4427(12) 3_665 ?
Ag1 S3 2.4508(12) . ?
Ag1 O1 2.565(3) . ?
Ag1 Ag1 2.9818(9) 3_665 ?
S1 C2 1.798(6) . ?
S1 C6 1.814(6) . ?
S1 Ag1 2.4427(12) 3_665 ?
C2 S3 1.813(5) . ?
S3 C4 1.800(6) . ?
C4 C5 1.509(9) . ?
C5 C6 1.507(9) . ?
N1 O3 1.228(5) . ?
N1 O2 1.229(6) . ?
N1 O1 1.265(5) . ?
