#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:30:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179582 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/47/4504787.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_4504787
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, N O3'
_chemical_formula_sum            'C48 H36 Ag N5 O5 S4'
_chemical_formula_weight         998.93
_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                96.326(5)
_cell_angle_beta                 96.211(5)
_cell_angle_gamma                90.670(5)
_cell_formula_units_Z            1
_cell_length_a                   7.891(5)
_cell_length_b                   8.746(5)
_cell_length_c                   15.204(5)
_cell_measurement_reflns_used    5938
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      34.73
_cell_measurement_theta_min      2.34
_cell_volume                     1036.5(9)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.910
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27994
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.63
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.432
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         8696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.432
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0329
_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)+(0.0233P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                7005
_reflns_number_total             8696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0506267si20051124_064822.cif
_cod_data_source_block           {[Ag(L)]NO3}
_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               4504787
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 -0.16359(17) 0.39901(13) 0.18971(9) 0.0207(3) Uani 1 1 d .
H1 H -0.2626 0.3772 0.1511 0.025 Uiso 1 1 calc R
C2 C -0.16595(17) 0.37773(13) 0.27862(9) 0.0195(3) Uani 1 1 d .
H2 H -0.2649 0.3433 0.2991 0.023 Uiso 1 1 calc R
C3 C -0.01834(16) 0.40854(13) 0.33658(9) 0.0179(2) Uani 1 1 d .
H3 H -0.0174 0.3961 0.3966 0.022 Uiso 1 1 calc R
C4 C 0.12833(16) 0.45825(12) 0.30393(8) 0.0167(2) Uani 1 1 d .
C5 C 0.11701(18) 0.47784(13) 0.21396(9) 0.0209(3) Uani 1 1 d .
H5 H 0.2139 0.5127 0.1917 0.025 Uiso 1 1 calc R
C6 C 0.29738(17) 0.48725(14) 0.36026(9) 0.0206(3) Uani 1 1 d .
H6A H 0.3684 0.5499 0.3294 0.025 Uiso 1 1 calc R
H6B H 0.3524 0.3892 0.3639 0.025 Uiso 1 1 calc R
C7 C 0.25136(16) 0.77439(13) 0.45834(8) 0.0165(2) Uani 1 1 d .
C8 C 0.16559(17) 0.83110(14) 0.38399(9) 0.0196(2) Uani 1 1 d .
H8 H 0.1276 0.7631 0.3341 0.023 Uiso 1 1 calc R
C9 C 0.13565(18) 0.98829(14) 0.38306(9) 0.0223(3) Uani 1 1 d .
H9 H 0.0797 1.0226 0.3321 0.027 Uiso 1 1 calc R
C10 C 0.18708(17) 1.09413(14) 0.45592(9) 0.0205(3) Uani 1 1 d .
H10 H 0.1651 1.1982 0.4547 0.025 Uiso 1 1 calc R
C11 C 0.27269(15) 1.04033(12) 0.53104(8) 0.0156(2) Uani 1 1 d .
C12 C 0.34354(15) 1.11010(12) 0.61831(8) 0.0159(2) Uani 1 1 d .
C13 C 0.34861(16) 1.25845(13) 0.66352(9) 0.0194(3) Uani 1 1 d .
H13 H 0.3011 1.3405 0.6363 0.023 Uiso 1 1 calc R
C14 C 0.42676(16) 1.27902(13) 0.75003(9) 0.0199(3) Uani 1 1 d .
H14 H 0.4319 1.3770 0.7810 0.024 Uiso 1 1 calc R
C15 C 0.49829(16) 1.15730(13) 0.79232(9) 0.0176(2) Uani 1 1 d .
H15 H 0.5501 1.1763 0.8505 0.021 Uiso 1 1 calc R
C16 C 0.49356(15) 1.00695(13) 0.74890(8) 0.0152(2) Uani 1 1 d .
C17 C 0.41448(15) 0.98982(12) 0.66197(8) 0.0144(2) Uani 1 1 d .
C18 C 0.30411(15) 0.88375(12) 0.52992(8) 0.0146(2) Uani 1 1 d .
C19 C 0.66792(16) 0.91492(14) 0.90421(8) 0.0188(2) Uani 1 1 d .
H19A H 0.5883 0.9792 0.9348 0.023 Uiso 1 1 calc R
H19B H 0.6944 0.8293 0.9384 0.023 Uiso 1 1 calc R
C20 C 0.82945(15) 1.00755(12) 0.90161(8) 0.0140(2) Uani 1 1 d .
C21 C 0.95934(16) 0.94960(12) 0.85412(8) 0.0165(2) Uani 1 1 d .
H21 H 0.9489 0.8514 0.8233 0.020 Uiso 1 1 calc R
C22 C 1.10506(16) 1.03920(14) 0.85297(9) 0.0195(3) Uani 1 1 d .
H22 H 1.1939 1.0019 0.8218 0.023 Uiso 1 1 calc R
C23 C 1.11582(16) 1.18531(13) 0.89907(9) 0.0177(2) Uani 1 1 d .
H23 H 1.2130 1.2458 0.8976 0.021 Uiso 1 1 calc R
C24 C 0.85326(16) 1.15443(13) 0.94704(8) 0.0167(2) Uani 1 1 d .
H24 H 0.7679 1.1933 0.9803 0.020 Uiso 1 1 calc R
N1 N -0.02554(15) 0.44944(11) 0.15715(7) 0.0220(2) Uani 1 1 d .
N2 N 0.99201(14) 1.24292(11) 0.94563(7) 0.0171(2) Uani 1 1 d .
N4 N 0.5000 0.5000 1.0000 0.0355(5) Uani 1 2 d S
O1 O 0.39251(11) 0.85010(9) 0.60928(6) 0.01473(17) Uani 1 1 d .
O2 O 0.5005(3) 0.3578(2) 1.00984(19) 0.0350(6) Uani 0.50 1 d P
O3 O 0.6335(3) 0.5274(3) 0.94840(18) 0.0451(6) Uani 0.50 1 d P
O4 O 0.4200(5) 0.5927(4) 1.0206(2) 0.0742(11) Uani 0.50 1 d P
S1 S 0.29370(4) 0.58029(3) 0.47269(2) 0.01947(7) Uani 1 1 d .
S2 S 0.56594(4) 0.84075(3) 0.79520(2) 0.01804(7) Uani 1 1 d .
Ag1 Ag 1.0000 1.5000 1.0000 0.02397(5) Uani 1 2 d S
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
N1 C1 C2 122.92(12) . .
C1 C2 C3 118.95(12) . .
C2 C3 C4 119.26(13) . .
C5 C4 C3 117.37(12) . .
C5 C4 C6 119.16(12) . .
C3 C4 C6 123.45(12) . .
N1 C5 C4 123.98(13) . .
C4 C6 S1 117.20(10) . .
C18 C7 C8 115.70(11) . .
C18 C7 S1 116.89(10) . .
C8 C7 S1 127.38(9) . .
C7 C8 C9 121.22(12) . .
C10 C9 C8 121.77(13) . .
C9 C10 C11 118.10(12) . .
C18 C11 C10 119.19(11) . .
C18 C11 C12 105.69(11) . .
C10 C11 C12 135.12(11) . .
C17 C12 C13 119.27(12) . .
C17 C12 C11 105.58(10) . .
C13 C12 C11 135.10(12) . .
C14 C13 C12 117.74(12) . .
C13 C14 C15 122.12(11) . .
C14 C15 C16 121.39(12) . .
C17 C16 C15 115.20(11) . .
C17 C16 S2 118.03(9) . .
C15 C16 S2 126.67(10) . .
O1 C17 C16 123.81(11) . .
O1 C17 C12 111.90(11) . .
C16 C17 C12 124.27(10) . .
O1 C18 C7 124.23(10) . .
O1 C18 C11 111.77(10) . .
C7 C18 C11 123.99(12) . .
C20 C19 S2 113.70(9) . .
C21 C20 C24 117.59(11) . .
C21 C20 C19 121.37(11) . .
C24 C20 C19 121.03(11) . .
C20 C21 C22 119.45(11) . .
C23 C22 C21 118.74(12) . .
N2 C23 C22 122.65(11) . .
N2 C24 C20 123.64(12) . .
C1 N1 C5 117.49(12) . .
C1 N1 Ag1 127.25(9) . 1_444
C5 N1 Ag1 115.26(9) . 1_444
C24 N2 C23 117.91(11) . .
C24 N2 Ag1 121.24(8) . .
C23 N2 Ag1 119.99(8) . .
O4 N4 O4 180.0(4) 2_667 .
O4 N4 O2 46.7(2) 2_667 .
O4 N4 O2 133.3(2) . .
O4 N4 O2 133.3(2) 2_667 2_667
O4 N4 O2 46.7(2) . 2_667
O2 N4 O2 180.000(1) . 2_667
O4 N4 O3 60.3(3) 2_667 .
O4 N4 O3 119.7(3) . .
O2 N4 O3 106.99(16) . .
O2 N4 O3 73.01(16) 2_667 .
O4 N4 O3 119.7(3) 2_667 2_667
O4 N4 O3 60.3(3) . 2_667
O2 N4 O3 73.01(16) . 2_667
O2 N4 O3 106.99(16) 2_667 2_667
O3 N4 O3 180.000(1) . 2_667
C17 O1 C18 105.04(9) . .
O4 O2 N4 55.7(2) 2_667 .
O4 O2 O3 113.4(3) 2_667 2_667
N4 O2 O3 57.66(13) . 2_667
O4 O3 N4 46.64(16) 2_667 .
O4 O3 O2 96.0(2) 2_667 2_667
N4 O3 O2 49.34(12) . 2_667
O2 O4 N4 77.5(3) 2_667 .
O2 O4 O3 150.5(4) 2_667 2_667
N4 O4 O3 73.1(2) . 2_667
C7 S1 C6 104.15(6) . .
C16 S2 C19 103.52(6) . .
N2 Ag1 N2 180.0 . 2_787
N2 Ag1 N1 85.79(4) . 2_676
N2 Ag1 N1 94.21(4) 2_787 2_676
N2 Ag1 N1 94.21(4) . 1_666
N2 Ag1 N1 85.79(4) 2_787 1_666
N1 Ag1 N1 180.000(1) 2_676 1_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.3342(19) .
C1 C2 1.387(2) .
C2 C3 1.3871(19) .
C3 C4 1.3911(19) .
C4 C5 1.3908(19) .
C4 C6 1.5080(19) .
C5 N1 1.3450(18) .
C6 S1 1.8137(14) .
C7 C18 1.3913(17) .
C7 C8 1.3957(18) .
C7 S1 1.7663(15) .
C8 C9 1.3990(19) .
C9 C10 1.3843(18) .
C10 C11 1.3933(19) .
C11 C18 1.3931(17) .
C11 C12 1.4486(17) .
C12 C17 1.3957(17) .
C12 C13 1.3977(17) .
C13 C14 1.3828(19) .
C14 C15 1.3971(19) .
C15 C16 1.4031(17) .
C16 C17 1.3909(18) .
C16 S2 1.7585(14) .
C17 O1 1.3835(14) .
C18 O1 1.3892(15) .
C19 C20 1.5087(18) .
C19 S2 1.8105(14) .
C20 C21 1.3858(18) .
C20 C24 1.3905(16) .
C21 C22 1.3866(18) .
C22 C23 1.3852(17) .
C23 N2 1.3386(17) .
C24 N2 1.3368(16) .
N1 Ag1 2.5059(14) 1_444
N2 Ag1 2.3062(15) .
N4 O4 1.074(3) 2_667
N4 O4 1.074(3) .
N4 O2 1.269(2) .
N4 O2 1.269(2) 2_667
N4 O3 1.413(2) .
N4 O3 1.413(2) 2_667
O2 O4 0.946(4) 2_667
O2 O3 1.600(4) 2_667
O3 O4 1.283(5) 2_667
O3 O2 1.600(4) 2_667
O4 O2 0.946(4) 2_667
O4 O3 1.283(5) 2_667
Ag1 N2 2.3062(15) 2_787
Ag1 N1 2.5059(14) 2_676
Ag1 N1 2.5059(14) 1_666
