#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179796 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009258.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_7009258
loop_
_publ_author_name
'Hanton, Lyall R.'
'Lee, Kitty'
_publ_section_title
;
 The role of the metal connectors AgNO3, Cu2I2 and CuCl2 in
 co-ordination-polymer formation using the N2S2 ditopic ligand
 1,4-bis(2-pyridylmethylsulfanylmethyl)benzene †
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1161
_journal_paper_doi               10.1039/a909601i
_journal_year                    2000
_chemical_formula_sum            'C10 H14 Ag N2 O5 S'
_chemical_formula_weight         382.16
_chemical_melting_point          high
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                82.315(4)
_cell_angle_beta                 78.712(4)
_cell_angle_gamma                79.952(4)
_cell_formula_units_Z            2
_cell_length_a                   5.187(2)
_cell_length_b                   10.722(3)
_cell_length_c                   12.636(4)
_cell_measurement_reflns_used    2734
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.41
_cell_volume                     675.0(4)
_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      168(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8633
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.9049
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0231
_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)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2408
_reflns_number_total             2734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909601i.txt
_cod_data_source_block           '[Ag2(NO3)2(L)].4H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        674.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009258
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.20797(3) -0.596347(17) -0.149944(15) 0.02713(8) Uani 1 1 d . . .
S1 S -0.02836(10) -0.33939(5) -0.04486(5) 0.02043(13) Uani 1 1 d . . .
O1 O 0.7028(4) -0.66789(19) -0.14109(16) 0.0371(4) Uani 1 1 d . . .
O2 O 0.5704(3) -0.70139(18) -0.28545(15) 0.0327(4) Uani 1 1 d . . .
O3 O 0.9825(4) -0.7636(2) -0.26874(17) 0.0435(5) Uani 1 1 d . . .
O4 O -0.3480(4) 0.0802(2) -0.40009(18) 0.0432(5) Uani 1 1 d D . .
H41 H -0.366(7) 0.1507(15) -0.379(3) 0.057(11) Uiso 1 1 d D . .
H42 H -0.484(5) 0.048(4) -0.383(3) 0.075(14) Uiso 1 1 d D . .
O5 O -0.7960(4) -0.0421(2) -0.3762(2) 0.0459(5) Uani 1 1 d D . .
H51 H -0.944(3) 0.001(3) -0.369(3) 0.060(11) Uiso 1 1 d D . .
H52 H -0.768(13) -0.053(6) -0.4407(13) 0.15(3) Uiso 1 1 d D . .
N1 N 0.0545(4) -0.44123(19) -0.27400(17) 0.0275(4) Uani 1 1 d . . .
N2 N 0.7567(4) -0.7118(2) -0.23182(17) 0.0272(4) Uani 1 1 d . . .
C1 C 0.1597(6) -0.4425(3) -0.3801(2) 0.0366(6) Uani 1 1 d . . .
H1 H 0.3079 -0.5025 -0.4004 0.044 Uiso 1 1 calc R . .
C2 C 0.0585(7) -0.3593(3) -0.4600(2) 0.0440(7) Uani 1 1 d . . .
H2 H 0.1370 -0.3628 -0.5325 0.053 Uiso 1 1 calc R . .
C3 C -0.1620(7) -0.2704(3) -0.4302(3) 0.0466(7) Uani 1 1 d . . .
H3 H -0.2347 -0.2131 -0.4825 0.056 Uiso 1 1 calc R . .
C4 C -0.2747(6) -0.2674(2) -0.3207(2) 0.0371(6) Uani 1 1 d . . .
H4 H -0.4244 -0.2087 -0.2992 0.044 Uiso 1 1 calc R . .
C5 C -0.1606(5) -0.3529(2) -0.2446(2) 0.0249(5) Uani 1 1 d . . .
C6 C -0.2729(4) -0.3540(2) -0.1250(2) 0.0248(5) Uani 1 1 d . . .
H6A H -0.3435 -0.4328 -0.0997 0.030 Uiso 1 1 calc R . .
H6B H -0.4190 -0.2843 -0.1141 0.030 Uiso 1 1 calc R . .
C7 C -0.0059(4) -0.1684(2) -0.0688(2) 0.0235(5) Uani 1 1 d . . .
H7A H 0.1281 -0.1519 -0.0309 0.028 Uiso 1 1 calc R . .
H7B H 0.0540 -0.1470 -0.1457 0.028 Uiso 1 1 calc R . .
C8 C -0.2629(4) -0.0817(2) -0.03316(19) 0.0215(5) Uani 1 1 d . . .
C9 C -0.4009(4) -0.0093(2) -0.10941(19) 0.0225(5) Uani 1 1 d . . .
H9 H -0.3357 -0.0148 -0.1829 0.027 Uiso 1 1 calc R . .
C10 C -0.3630(4) -0.0719(2) 0.0772(2) 0.0227(5) Uani 1 1 d . . .
H10 H -0.2720 -0.1197 0.1292 0.027 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'
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
N1 Ag1 O2 94.42(7) . . ?
N1 Ag1 S1 132.36(5) . 2_545 ?
O2 Ag1 S1 132.46(5) . 2_545 ?
N1 Ag1 O1 123.92(7) . . ?
O2 Ag1 O1 50.52(6) . . ?
S1 Ag1 O1 97.30(5) 2_545 . ?
C6 S1 C7 102.62(11) . . ?
C6 S1 Ag1 108.13(8) . 2_545 ?
C7 S1 Ag1 111.49(8) . 2_545 ?
N2 O1 Ag1 94.31(13) . . ?
N2 O2 Ag1 97.34(13) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Ag1 120.39(17) . . ?
C5 N1 Ag1 121.06(16) . . ?
O3 N2 O1 122.1(2) . . ?
O3 N2 O2 120.1(2) . . ?
O1 N2 O2 117.8(2) . . ?
N1 C1 C2 123.2(3) . . ?
C1 C2 C3 118.6(3) . . ?
C2 C3 C4 119.3(3) . . ?
C5 C4 C3 119.0(3) . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 116.8(2) . . ?
C4 C5 C6 121.5(2) . . ?
C5 C6 S1 112.89(16) . . ?
C8 C7 S1 114.81(15) . . ?
C9 C8 C10 119.0(2) . . ?
C9 C8 C7 120.4(2) . . ?
C10 C8 C7 120.6(2) . . ?
C8 C9 C10 120.7(2) . 2_455 ?
C9 C10 C8 120.3(2) 2_455 . ?
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 N1 2.277(2) . ?
Ag1 O2 2.5001(18) . ?
Ag1 S1 2.5048(9) 2_545 ?
Ag1 O1 2.567(2) . ?
S1 C6 1.809(2) . ?
S1 C7 1.838(2) . ?
S1 Ag1 2.5048(9) 2_545 ?
O1 N2 1.260(3) . ?
O2 N2 1.267(3) . ?
O3 N2 1.235(3) . ?
N1 C1 1.345(3) . ?
N1 C5 1.358(3) . ?
C1 C2 1.377(4) . ?
C2 C3 1.380(5) . ?
C3 C4 1.395(4) . ?
C4 C5 1.383(4) . ?
C5 C6 1.509(3) . ?
C7 C8 1.513(3) . ?
C8 C9 1.386(3) . ?
C8 C10 1.400(3) . ?
C9 C10 1.397(3) 2_455 ?
C10 C9 1.397(3) 2_455 ?
