#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504786.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_4504786
loop_
_publ_author_name
'Hanton, Lyall R.'
'Young, Aidan G.'
_publ_section_title
;
 Square-Planar Silver(I)-Containing Polymers Formed from π-Stacked
 Entities
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              833
_journal_paper_doi               10.1021/cg0506267
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C48 H36 Ag N4 O2 S4, Cl O4'
_chemical_formula_sum            'C48 H36 Ag Cl N4 O6 S4'
_chemical_formula_weight         1036.41
_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                94.905(5)
_cell_angle_beta                 94.934(5)
_cell_angle_gamma                91.290(5)
_cell_formula_units_Z            1
_cell_length_a                   8.082(5)
_cell_length_b                   8.805(5)
_cell_length_c                   15.276(5)
_cell_measurement_reflns_used    6006
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.53
_cell_volume                     1078.6(10)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13954
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.9470
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0324
_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)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3203
_reflns_number_total             4297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0506267si20051124_064822.cif
_cod_data_source_block           {[Ag(L)]ClO4}
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504786
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
C1 C 0.3607(4) -0.1083(3) -0.30210(19) 0.0467(7) Uani 1 1 d .
H1 H 0.2645 -0.1323 -0.3390 0.056 Uiso 1 1 calc R
C2 C 0.3568(4) -0.1230(3) -0.21315(19) 0.0471(7) Uani 1 1 d .
H2 H 0.2599 -0.1561 -0.1910 0.057 Uiso 1 1 calc R
C3 C 0.4992(3) -0.0878(3) -0.15717(18) 0.0440(6) Uani 1 1 d .
H3 H 0.4981 -0.0953 -0.0969 0.053 Uiso 1 1 calc R
C4 C 0.6433(3) -0.0413(3) -0.19169(16) 0.0388(6) Uani 1 1 d .
C5 C 0.6334(4) -0.0280(3) -0.28278(17) 0.0439(6) Uani 1 1 d .
H5 H 0.7282 0.0060 -0.3066 0.053 Uiso 1 1 calc R
C6 C 0.8078(4) -0.0090(3) -0.13787(17) 0.0476(7) Uani 1 1 d .
H6A H 0.8752 0.0555 -0.1700 0.057 Uiso 1 1 calc R
H6B H 0.8638 -0.1048 -0.1341 0.057 Uiso 1 1 calc R
C7 C 0.7570(3) 0.2717(3) -0.04152(16) 0.0391(6) Uani 1 1 d .
C8 C 0.6712(4) 0.3261(3) -0.11601(18) 0.0489(7) Uani 1 1 d .
H8 H 0.6372 0.2584 -0.1647 0.059 Uiso 1 1 calc R
C9 C 0.6365(4) 0.4794(4) -0.1178(2) 0.0550(8) Uani 1 1 d .
H9 H 0.5800 0.5123 -0.1681 0.066 Uiso 1 1 calc R
C10 C 0.6832(4) 0.5840(3) -0.0477(2) 0.0524(7) Uani 1 1 d .
H10 H 0.6585 0.6863 -0.0500 0.063 Uiso 1 1 calc R
C11 C 0.7685(3) 0.5336(3) 0.02724(18) 0.0416(6) Uani 1 1 d .
C12 C 0.8344(3) 0.6047(3) 0.11289(18) 0.0417(6) Uani 1 1 d .
C13 C 0.8337(4) 0.7498(3) 0.1557(2) 0.0516(7) Uani 1 1 d .
H13 H 0.7850 0.8296 0.1278 0.062 Uiso 1 1 calc R
C14 C 0.9074(4) 0.7728(3) 0.2410(2) 0.0539(8) Uani 1 1 d .
H14 H 0.9068 0.8697 0.2705 0.065 Uiso 1 1 calc R
C15 C 0.9823(3) 0.6564(3) 0.28434(19) 0.0467(7) Uani 1 1 d .
H15 H 1.0320 0.6774 0.3414 0.056 Uiso 1 1 calc R
C16 C 0.9841(3) 0.5081(3) 0.24363(17) 0.0381(6) Uani 1 1 d .
C17 C 0.9080(3) 0.4889(3) 0.15787(17) 0.0363(6) Uani 1 1 d .
C18 C 0.8046(3) 0.3810(3) 0.02792(16) 0.0357(6) Uani 1 1 d .
C19 C 1.1570(4) 0.4252(3) 0.40045(17) 0.0487(7) Uani 1 1 d .
H19A H 1.0776 0.4894 0.4288 0.058 Uiso 1 1 calc R
H19B H 1.1795 0.3413 0.4365 0.058 Uiso 1 1 calc R
C20 C 1.3159(3) 0.5170(3) 0.39799(15) 0.0366(6) Uani 1 1 d .
C21 C 1.4461(3) 0.4601(3) 0.35473(19) 0.0466(7) Uani 1 1 d .
H21 H 1.4374 0.3626 0.3257 0.056 Uiso 1 1 calc R
C22 C 1.5905(4) 0.5478(3) 0.3543(2) 0.0536(8) Uani 1 1 d .
H22 H 1.6794 0.5103 0.3250 0.064 Uiso 1 1 calc R
C23 C 1.5998(3) 0.6910(3) 0.39775(18) 0.0464(7) Uani 1 1 d .
H23 H 1.6961 0.7504 0.3964 0.056 Uiso 1 1 calc R
C24 C 1.3387(3) 0.6613(3) 0.44174(16) 0.0437(6) Uani 1 1 d .
H24 H 1.2530 0.6999 0.4731 0.052 Uiso 1 1 calc R
N1 N 0.4965(3) -0.0610(2) -0.33807(14) 0.0467(6) Uani 1 1 d .
N2 N 1.4771(3) 0.7490(2) 0.44177(13) 0.0404(5) Uani 1 1 d .
O1 O 0.8921(2) 0.35022(17) 0.10689(11) 0.0349(4) Uani 1 1 d .
S1 S 0.80337(10) 0.08139(8) -0.02621(4) 0.04656(18) Uani 1 1 d .
S2 S 1.06229(9) 0.34796(7) 0.29226(4) 0.04343(17) Uani 1 1 d .
O11 O 0.8668(10) -0.0139(9) 0.5514(6) 0.142(3) Uani 0.50 1 d P
O12 O 0.9803(11) -0.0599(12) 0.4174(5) 0.174(4) Uani 0.50 1 d P
Cl1 Cl 1.0000 0.0000 0.5000 0.0360(2) Uani 1 2 d S
Ag1 Ag 0.5000 0.0000 -0.5000 0.04260(11) Uani 1 2 d S
O13 O 0.9876(7) 0.1661(5) 0.4886(4) 0.0971(18) Uani 0.50 1 d P
O14 O 1.1539(7) 0.0088(8) 0.5440(5) 0.111(2) Uani 0.50 1 d P
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
N1 C1 C2 123.3(3) . .
C1 C2 C3 119.1(3) . .
C2 C3 C4 119.6(3) . .
C3 C4 C5 116.8(2) . .
C3 C4 C6 124.1(2) . .
C5 C4 C6 119.1(2) . .
N1 C5 C4 124.5(3) . .
C4 C6 S1 117.4(2) . .
C18 C7 C8 115.8(2) . .
C18 C7 S1 117.36(19) . .
C8 C7 S1 126.8(2) . .
C9 C8 C7 120.8(3) . .
C10 C9 C8 121.9(3) . .
C9 C10 C11 118.6(3) . .
C18 C11 C10 119.0(3) . .
C18 C11 C12 105.7(2) . .
C10 C11 C12 135.3(3) . .
C13 C12 C17 118.7(3) . .
C13 C12 C11 135.2(3) . .
C17 C12 C11 106.1(2) . .
C14 C13 C12 118.2(3) . .
C13 C14 C15 122.3(3) . .
C14 C15 C16 121.2(3) . .
C17 C16 C15 114.9(2) . .
C17 C16 S2 118.81(18) . .
C15 C16 S2 126.2(2) . .
O1 C17 C12 111.2(2) . .
O1 C17 C16 124.1(2) . .
C12 C17 C16 124.7(2) . .
C11 C18 C7 123.8(2) . .
C11 C18 O1 111.7(2) . .
C7 C18 O1 124.4(2) . .
C20 C19 S2 114.55(18) . .
C21 C20 C24 117.0(2) . .
C21 C20 C19 121.7(2) . .
C24 C20 C19 121.2(2) . .
C20 C21 C22 120.0(3) . .
C23 C22 C21 118.7(3) . .
N2 C23 C22 123.0(3) . .
N2 C24 C20 124.1(3) . .
C1 N1 C5 116.7(2) . .
C1 N1 Ag1 124.28(18) . .
C5 N1 Ag1 118.61(18) . .
C23 N2 C24 117.2(2) . .
C23 N2 Ag1 118.99(17) . 1_666
C24 N2 Ag1 123.45(18) . 1_666
C17 O1 C18 105.32(18) . .
C7 S1 C6 104.14(13) . .
C16 S2 C19 104.14(13) . .
Cl1 O11 O12 56.2(4) . 2_756
Cl1 O11 O14 56.9(3) . 2_756
O12 O11 O14 107.9(6) 2_756 2_756
Cl1 O12 O14 61.3(4) . 2_756
Cl1 O12 O11 61.4(4) . 2_756
O14 O12 O11 116.0(6) 2_756 2_756
Cl1 O12 O13 55.1(4) . 2_756
O14 O12 O13 84.5(7) 2_756 2_756
O11 O12 O13 85.1(5) 2_756 2_756
O12 Cl1 O12 180.000(3) . 2_756
O12 Cl1 O14 119.7(4) . .
O12 Cl1 O14 60.3(4) 2_756 .
O12 Cl1 O14 60.3(4) . 2_756
O12 Cl1 O14 119.7(4) 2_756 2_756
O14 Cl1 O14 180.000(1) . 2_756
O12 Cl1 O11 62.5(5) . 2_756
O12 Cl1 O11 117.5(5) 2_756 2_756
O14 Cl1 O11 63.8(5) . 2_756
O14 Cl1 O11 116.2(5) 2_756 2_756
O12 Cl1 O11 117.5(5) . .
O12 Cl1 O11 62.5(5) 2_756 .
O14 Cl1 O11 116.2(5) . .
O14 Cl1 O11 63.8(5) 2_756 .
O11 Cl1 O11 180.000(2) 2_756 .
O12 Cl1 O13 78.5(5) . 2_756
O12 Cl1 O13 101.5(5) 2_756 2_756
O14 Cl1 O13 83.5(4) . 2_756
O14 Cl1 O13 96.5(4) 2_756 2_756
O11 Cl1 O13 97.8(4) 2_756 2_756
O11 Cl1 O13 82.2(4) . 2_756
O12 Cl1 O13 101.5(5) . .
O12 Cl1 O13 78.5(5) 2_756 .
O14 Cl1 O13 96.5(4) . .
O14 Cl1 O13 83.5(4) 2_756 .
O11 Cl1 O13 82.2(4) 2_756 .
O11 Cl1 O13 97.8(4) . .
O13 Cl1 O13 180.000(1) 2_756 .
N2 Ag1 N2 180.00(4) 1_444 2_765
N2 Ag1 N1 95.28(7) 1_444 .
N2 Ag1 N1 84.72(7) 2_765 .
N2 Ag1 N1 84.72(7) 1_444 2_654
N2 Ag1 N1 95.28(7) 2_765 2_654
N1 Ag1 N1 180.000(1) . 2_654
Cl1 O13 O12 46.5(3) . 2_756
O12 O14 Cl1 58.4(3) 2_756 .
O12 O14 O11 111.8(6) 2_756 2_756
Cl1 O14 O11 59.3(4) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.342(4) .
C1 C2 1.379(4) .
C2 C3 1.386(4) .
C3 C4 1.387(4) .
C4 C5 1.402(4) .
C4 C6 1.509(4) .
C5 N1 1.344(3) .
C6 S1 1.823(3) .
C7 C18 1.392(3) .
C7 C8 1.407(4) .
C7 S1 1.756(3) .
C8 C9 1.387(4) .
C9 C10 1.373(4) .
C10 C11 1.395(4) .
C11 C18 1.382(3) .
C11 C12 1.453(4) .
C12 C13 1.385(4) .
C12 C17 1.394(4) .
C13 C14 1.383(4) .
C14 C15 1.389(4) .
C15 C16 1.398(3) .
C16 C17 1.394(4) .
C16 S2 1.754(3) .
C17 O1 1.388(3) .
C18 O1 1.395(3) .
C19 C20 1.506(4) .
C19 S2 1.830(3) .
C20 C21 1.371(4) .
C20 C24 1.385(3) .
C21 C22 1.386(4) .
C22 C23 1.372(4) .
C23 N2 1.332(3) .
C24 N2 1.345(3) .
N1 Ag1 2.578(2) .
N2 Ag1 2.308(2) 1_666
O11 Cl1 1.395(6) .
O11 O12 1.409(10) 2_756
O11 O14 1.457(10) 2_756
O12 Cl1 1.320(6) .
O12 O14 1.347(9) 2_756
O12 O11 1.409(10) 2_756
O12 O13 1.784(11) 2_756
Cl1 O12 1.320(6) 2_756
Cl1 O14 1.359(5) .
Cl1 O14 1.359(5) 2_756
Cl1 O11 1.395(6) 2_756
Cl1 O13 1.492(5) 2_756
Cl1 O13 1.492(5) .
Ag1 N2 2.308(2) 1_444
Ag1 N2 2.308(2) 2_765
Ag1 N1 2.578(2) 2_654
O13 O12 1.784(11) 2_756
O14 O12 1.347(9) 2_756
O14 O11 1.457(10) 2_756
