#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200215.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2200215
loop_
_publ_author_name
'Vallina, Ana Tesouro'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 catena-Poly[[silver(I)-μ-{bis[4-(2-pyridylmethyleneamino)phenyl]
 ether}] trifluoromethanesulfonate 0.4-hydrate]: a zigzag coordination
 polymer
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m59
_journal_page_last               m61
_journal_paper_doi               10.1107/S1600536800020869
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ag (C24 H18 N4 O1)] C F3 S O3, 0.4H2 O'
_chemical_formula_moiety         'C24 H18 Ag1 N4 O1 1+, C F3 S O3 1-, 0.4H2 O'
_chemical_formula_sum            'C25 H18.8 Ag F3 N4 O4.4 S'
_chemical_formula_weight         642.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3582(15)
_cell_length_b                   11.6957(12)
_cell_length_c                   14.8253(12)
_cell_measurement_reflns_used    5109
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.58
_cell_volume                     2663.0(4)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1997)'
_computing_molecular_graphics    'PLATON99 (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean .81
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'φ oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .180
_diffrn_reflns_av_sigmaI/netI    .152
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19496
_diffrn_reflns_theta_full        25.9
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .90
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .05
_refine_diff_density_max         .59
_refine_diff_density_min         -.68
_refine_ls_extinction_coef       .0014(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .74
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .74
_refine_ls_R_factor_all          .124
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = /[σ²(Fo²)+(0.04P)²] where P = Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .095
_reflns_number_gt                1105
_reflns_number_total             2588
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om6002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C25 H18.80 Ag F3 N4 O4.40 S'
_cod_database_code               2200215
_cod_database_fobs_code          2200215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag1 .7500 .5000 .64168(3) .0382(2) Uani d S 1 . . Ag
N1 .7594(4) .6742(4) .7105(2) .0338(11) Uani d . 1 . . N
N2 .8527(3) .6080(4) .5617(3) .0287(10) Uani d . 1 . . N
O1 1.0000 .4247(5) .2500 .0415(15) Uani d S 1 . . O
C1 .7181(3) .7080(6) .7858(4) .0447(17) Uani d . 1 . . C
H1A .6717 .6624 .8083 .054 Uiso calc R 1 . . H
C2 .7404(5) .8069(6) .8319(4) .0549(17) Uani d . 1 . . C
H2A .7081 .8293 .8836 .066 Uiso calc R 1 . . H
C3 .8096(5) .8731(6) .8029(5) .069(2) Uani d . 1 . . C
H3A .8273 .9390 .8356 .082 Uiso calc R 1 . . H
C4 .8533(4) .8399(6) .7234(5) .0575(19) Uani d . 1 . . C
H4A .9002 .8838 .7000 .069 Uiso calc R 1 . . H
C5 .8251(4) .7397(5) .6799(4) .0389(15) Uani d . 1 . . C
C6 .8706(3) .7018(5) .5974(4) .0392(14) Uani d . 1 . . C
H6A .9140 .7493 .5712 .047 Uiso calc R 1 . . H
C7 .8942(3) .5692(6) .4806(4) .0307(15) Uani d . 1 . . C
C8 .9567(3) .6326(5) .4334(3) .0319(14) Uani d . 1 . . C
H8A .9743 .7055 .4548 .038 Uiso calc R 1 . . H
C9 .9928(3) .5880(5) .3548(4) .0343(13) Uani d . 1 . . C
H9A 1.0355 .6299 .3223 .041 Uiso calc R 1 . . H
C10 .9657(3) .4827(7) .3251(3) .0339(17) Uani d . 1 . . C
C11 .9037(3) .4185(5) .3715(3) .0352(14) Uani d . 1 . . C
H11A .8853 .3460 .3497 .042 Uiso calc R 1 . . H
C12 .8697(3) .4636(5) .4503(4) .0334(17) Uani d . 1 . . C
H12A .8286 .4203 .4839 .040 Uiso calc R 1 . . H
S1 1.0000 1.0000 .5000 .0868(8) Uani d S 1 . . S
O11 1.0041(8) .8998(9) .5497(9) .072(4) Uani d P .50 . . O
O12 1.0658(7) 1.0826(12) .5313(10) .102(4) Uani d P .50 . . O
O13 1.0113(9) .992(3) .5894(6) .135(5) Uani d P .50 . . O
C13 .8949(12) 1.0804(15) .5496(16) .092(6) Uani d P .50 . . C
F11 .8997(8) 1.0975(12) .6330(7) .134(5) Uani d P .50 . . F
F12 .8792(8) 1.1742(10) .5092(8) .122(4) Uani d P .50 . . F
F13 .8285(7) 1.0104(14) .5319(9) .144(4) Uani d P .50 . . F
O1W 1.0000 1.138(3) .7500 .165(12) Uani d SP .40 . . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -.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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 N1 . 2_665 126.9(2) yes
N1 Ag1 N2 . 2_665 138.59(17) yes
N1 Ag1 N2 2_665 2_665 72.69(16) ?
N1 Ag1 N2 . . 72.69(16) yes
N1 Ag1 N2 2_665 . 138.59(17) ?
N2 Ag1 N2 2_665 . 119.2(2) yes
C1 N1 C5 . . 117.8(5) ?
C1 N1 Ag1 . . 127.2(4) ?
C5 N1 Ag1 . . 113.9(4) ?
C6 N2 C7 . . 122.3(5) ?
C6 N2 Ag1 . . 114.1(3) ?
C7 N2 Ag1 . . 123.6(4) ?
C10 O1 C10 . 4_755 122.3(7) ?
N1 C1 C2 . . 122.6(6) ?
C3 C2 C1 . . 120.2(6) ?
C2 C3 C4 . . 118.1(6) ?
C5 C4 C3 . . 117.7(6) ?
N1 C5 C4 . . 123.5(5) ?
N1 C5 C6 . . 117.6(5) ?
C4 C5 C6 . . 118.9(5) ?
N2 C6 C5 . . 120.7(5) ?
C12 C7 C8 . . 120.1(5) ?
C12 C7 N2 . . 116.0(5) ?
C8 C7 N2 . . 123.8(5) ?
C9 C8 C7 . . 119.6(6) ?
C10 C9 C8 . . 119.0(5) ?
C9 C10 C11 . . 122.1(5) ?
C9 C10 O1 . . 125.0(5) ?
C11 C10 O1 . . 112.7(6) ?
C12 C11 C10 . . 118.0(6) ?
C7 C12 C11 . . 121.2(5) ?
O13 S1 O13 5_776 . 180.000(5) ?
O13 S1 O11 5_776 . 126.3(11) ?
O13 S1 O11 . . 53.7(11) ?
O13 S1 O11 5_776 5_776 53.7(11) ?
O13 S1 O11 . 5_776 126.3(11) ?
O11 S1 O11 . 5_776 180.0(10) ?
O13 S1 O12 5_776 5_776 69.2(11) ?
O13 S1 O12 . 5_776 110.8(11) ?
O11 S1 O12 . 5_776 69.2(7) ?
O11 S1 O12 5_776 5_776 110.8(7) ?
O13 S1 O12 5_776 . 110.8(11) ?
O13 S1 O12 . . 69.2(11) ?
O11 S1 O12 . . 110.8(7) ?
O11 S1 O12 5_776 . 69.2(7) ?
O12 S1 O12 5_776 . 180.000(2) ?
O13 S1 C13 5_776 5_776 77.0(9) ?
O13 S1 C13 . 5_776 103.0(9) ?
O11 S1 C13 . 5_776 76.3(7) ?
O11 S1 C13 5_776 5_776 103.7(7) ?
O12 S1 C13 5_776 5_776 97.4(7) ?
O12 S1 C13 . 5_776 82.6(7) ?
O13 S1 C13 5_776 . 103.0(9) ?
O13 S1 C13 . . 77.0(9) ?
O11 S1 C13 . . 103.7(7) ?
O11 S1 C13 5_776 . 76.3(7) ?
O12 S1 C13 5_776 . 82.6(7) ?
O12 S1 C13 . . 97.4(7) ?
C13 S1 C13 5_776 . 180.000(3) ?
O13 O11 S1 . . 61.3(8) ?
O13 O11 O12 . 5_776 107.7(12) ?
S1 O11 O12 . 5_776 58.0(6) ?
S1 O12 O13 . . 51.5(6) ?
S1 O12 O11 . 5_776 52.9(5) ?
O13 O12 O11 . 5_776 97.8(8) ?
O11 O13 S1 . . 65.0(9) ?
O11 O13 O12 . . 111.7(11) ?
S1 O13 O12 . . 59.3(8) ?
F11 C13 F12 . . 109.7(19) ?
F11 C13 F13 . . 109.7(17) ?
F12 C13 F13 . . 106.9(16) ?
F11 C13 S1 . . 112.8(13) ?
F12 C13 S1 . . 112.5(14) ?
F13 C13 S1 . . 104.8(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.283(4) yes
Ag1 N1 2_665 2.283(4) ?
Ag1 N2 2_665 2.343(4) ?
Ag1 N2 . 2.343(4) yes
N1 C1 . 1.344(7) ?
N1 C5 . 1.345(7) ?
N2 C6 . 1.249(7) ?
N2 C7 . 1.435(7) ?
O1 C10 . 1.406(6) ?
O1 C10 4_755 1.406(6) ?
C1 C2 . 1.386(8) ?
C2 C3 . 1.383(9) ?
C3 C4 . 1.410(9) ?
C4 C5 . 1.406(9) ?
C5 C6 . 1.477(8) ?
C7 C12 . 1.368(8) ?
C7 C8 . 1.400(7) ?
C8 C9 . 1.391(7) ?
C9 C10 . 1.373(9) ?
C10 C11 . 1.395(8) ?
C11 C12 . 1.383(7) ?
S1 O13 5_776 1.340(10) ?
S1 O13 . 1.340(10) ?
S1 O11 . 1.385(11) ?
S1 O11 5_776 1.385(11) ?
S1 O12 5_776 1.473(11) ?
S1 O12 . 1.473(11) ?
S1 C13 5_776 2.01(2) ?
S1 C13 . 2.01(2) ?
O11 O13 . 1.23(2) ?
O11 O12 5_776 1.624(17) ?
O12 O13 . 1.60(2) ?
O12 O11 5_776 1.624(17) ?
C13 F11 . 1.25(2) ?
C13 F12 . 1.273(19) ?
C13 F13 . 1.333(18) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Ag1 N1 C1 2_665 . -38.2(4)
N2 Ag1 N1 C1 2_665 . 68.6(5)
N2 Ag1 N1 C1 . . -176.6(5)
N1 Ag1 N1 C5 2_665 . 129.3(4)
N2 Ag1 N1 C5 2_665 . -123.9(4)
N2 Ag1 N1 C5 . . -9.1(4)
N1 Ag1 N2 C6 . . 6.6(4)
N1 Ag1 N2 C6 2_665 . -120.1(4)
N2 Ag1 N2 C6 2_665 . 143.1(4)
N1 Ag1 N2 C7 . . -175.6(4)
N1 Ag1 N2 C7 2_665 . 57.8(4)
N2 Ag1 N2 C7 2_665 . -39.0(3)
C5 N1 C1 C2 . . .2(9)
Ag1 N1 C1 C2 . . 167.3(5)
N1 C1 C2 C3 . . -2.4(10)
C1 C2 C3 C4 . . 3.0(11)
C2 C3 C4 C5 . . -1.7(11)
C1 N1 C5 C4 . . 1.2(9)
Ag1 N1 C5 C4 . . -167.6(5)
C1 N1 C5 C6 . . 179.7(5)
Ag1 N1 C5 C6 . . 10.9(6)
C3 C4 C5 N1 . . -.4(10)
C3 C4 C5 C6 . . -178.9(6)
C7 N2 C6 C5 . . 178.7(5)
Ag1 N2 C6 C5 . . -3.3(7)
N1 C5 C6 N2 . . -5.2(8)
C4 C5 C6 N2 . . 173.4(6)
C6 N2 C7 C12 . . 178.5(5)
Ag1 N2 C7 C12 . . .8(6)
C6 N2 C7 C8 . . -1.2(8)
Ag1 N2 C7 C8 . . -178.9(4)
C12 C7 C8 C9 . . .8(8)
N2 C7 C8 C9 . . -179.5(5)
C7 C8 C9 C10 . . .4(7)
C8 C9 C10 C11 . . -.5(8)
C8 C9 C10 O1 . . -176.2(4)
C10 O1 C10 C9 4_755 . -30.1(4)
C10 O1 C10 C11 4_755 . 153.8(5)
C9 C10 C11 C12 . . -.6(8)
O1 C10 C11 C12 . . 175.6(4)
C8 C7 C12 C11 . . -1.9(8)
N2 C7 C12 C11 . . 178.3(5)
C10 C11 C12 C7 . . 1.8(8)
O13 S1 O11 O13 5_776 . 180.000(9)
O12 S1 O11 O13 5_776 . -138.6(12)
O12 S1 O11 O13 . . 41.4(12)
C13 S1 O11 O13 5_776 . 117.8(10)
C13 S1 O11 O13 . . -62.2(10)
O13 S1 O11 O12 5_776 5_776 -41.4(12)
O13 S1 O11 O12 . 5_776 138.6(12)
O12 S1 O11 O12 . 5_776 180.000(3)
C13 S1 O11 O12 5_776 5_776 -103.6(8)
C13 S1 O11 O12 . 5_776 76.4(8)
O13 S1 O12 O13 5_776 . 180.000(3)
O11 S1 O12 O13 . . -34.7(11)
O11 S1 O12 O13 5_776 . 145.3(11)
C13 S1 O12 O13 5_776 . -106.9(11)
C13 S1 O12 O13 . . 73.1(11)
O13 S1 O12 O11 5_776 5_776 34.7(11)
O13 S1 O12 O11 . 5_776 -145.3(11)
O11 S1 O12 O11 . 5_776 180.000(3)
O12 S1 O12 O11 5_776 5_776 -14E1(10)
C13 S1 O12 O11 5_776 5_776 107.8(8)
C13 S1 O12 O11 . 5_776 -72.2(8)
O12 O11 O13 S1 5_776 . -36.0(9)
S1 O11 O13 O12 . . -37.7(10)
O12 O11 O13 O12 5_776 . -73.7(14)
O11 S1 O13 O11 5_776 . 180.000(8)
O12 S1 O13 O11 5_776 . 41.4(12)
O12 S1 O13 O11 . . -138.6(12)
C13 S1 O13 O11 5_776 . -61.9(10)
C13 S1 O13 O11 . . 118.1(10)
O11 S1 O13 O12 . . 138.6(12)
O11 S1 O13 O12 5_776 . -41.4(12)
O12 S1 O13 O12 5_776 . 180.000(4)
C13 S1 O13 O12 5_776 . 76.8(9)
C13 S1 O13 O12 . . -103.2(9)
S1 O12 O13 O11 . . 40.1(10)
O11 O12 O13 O11 5_776 . 67.4(16)
O11 O12 O13 S1 5_776 . 27.3(8)
O13 S1 C13 F11 . . 10.2(17)
O11 S1 C13 F11 . . 57.3(14)
O11 S1 C13 F11 5_776 . -122.7(14)
O12 S1 C13 F11 5_776 . 123.6(14)
O12 S1 C13 F11 . . -56.4(14)
O13 S1 C13 F12 . . 135.1(18)
O11 S1 C13 F12 . . -177.9(13)
O11 S1 C13 F12 5_776 . 2.1(13)
O12 S1 C13 F12 5_776 . -111.6(15)
O12 S1 C13 F12 . . 68.4(15)
O13 S1 C13 F13 5_776 . 70.9(17)
O13 S1 C13 F13 . . -109.1(17)
O11 S1 C13 F13 . . -62.1(14)
O11 S1 C13 F13 5_776 . 117.9(14)
O12 S1 C13 F13 5_776 . 4.3(13)
O12 S1 C13 F13 . . -175.7(13)
