#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:50:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179766 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/62/7006288.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_7006288
loop_
_publ_author_name
'Beauchamp, Derek A.'
'Loeb, Stephen J.'
_publ_section_title
;
 Coordination polymers with 4,4'-bipyrimidine. Using a combination of
 endo- and exodentate donors to build a one-dimensional Ag(I) ladder
 and a heterometallic Co(II)Ag(I)2 network.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4760
_journal_page_last               4762
_journal_paper_doi               10.1039/b711960g
_journal_year                    2007
_chemical_formula_sum            'C19 H12 Ag3 F9 N8 O9 S3'
_chemical_formula_weight         1087.16
_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                84.012(2)
_cell_angle_beta                 88.758(2)
_cell_angle_gamma                78.403(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8638(7)
_cell_length_b                   9.6992(9)
_cell_length_c                   11.2680(10)
_cell_measurement_temperature    566(2)
_cell_volume                     837.30(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'hemisphere 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6692
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.824971
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.043
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0681
_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)+(0.1241P)²+5.7035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1950
_refine_ls_wR_factor_ref         0.2020
_reflns_number_gt                2451
_reflns_number_total             2934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711960g.txt
_cod_data_source_block           '[Ag(4,4'-bipyrimidine)Ag][OTf]2'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006288
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 0.0000 0.0000 1.0000 0.0560(4) Uani 1 2 d S . .
Ag2 Ag 0.30802(10) 0.11942(10) 1.47488(5) 0.0587(3) Uani 1 1 d . . .
N1 N 0.2090(9) 0.0865(9) 0.8586(6) 0.0475(18) Uani 1 1 d . . .
N2 N 0.3106(9) 0.1452(8) 0.6656(6) 0.0410(16) Uani 1 1 d . . .
N3 N 0.2160(10) 0.0808(9) 1.1003(6) 0.0484(19) Uani 1 1 d . . .
N4 N 0.3287(9) 0.1285(8) 1.2807(6) 0.0411(16) Uani 1 1 d . . .
C1 C 0.2103(12) 0.0861(12) 0.7397(8) 0.051(2) Uani 1 1 d . . .
H1A H 0.1327 0.0396 0.7071 0.061 Uiso 1 1 calc R . .
C2 C 0.4216(14) 0.2140(11) 0.7115(8) 0.052(2) Uani 1 1 d . . .
H2A H 0.4956 0.2561 0.6608 0.063 Uiso 1 1 calc R . .
C3 C 0.4280(14) 0.2232(11) 0.8323(8) 0.052(2) Uani 1 1 d . . .
H3A H 0.5020 0.2738 0.8638 0.063 Uiso 1 1 calc R . .
C4 C 0.3190(9) 0.1537(8) 0.9060(6) 0.0321(16) Uani 1 1 d . . .
C5 C 0.3255(9) 0.1475(9) 1.0386(7) 0.0339(16) Uani 1 1 d . . .
C6 C 0.4459(12) 0.2044(11) 1.0955(7) 0.049(2) Uani 1 1 d . . .
H6A H 0.5268 0.2479 1.0529 0.059 Uiso 1 1 calc R . .
C7 C 0.4394(13) 0.1932(11) 1.2182(8) 0.050(2) Uani 1 1 d . . .
H7A H 0.5162 0.2329 1.2589 0.060 Uiso 1 1 calc R . .
C8 C 0.2242(12) 0.0753(12) 1.2171(7) 0.053(3) Uani 1 1 d . . .
H8A H 0.1468 0.0281 1.2598 0.064 Uiso 1 1 calc R . .
S1 S 0.1787(3) -0.2073(3) 1.5175(2) 0.0615(7) Uani 1 1 d . . .
O1 O 0.3342(10) -0.1660(10) 1.5413(8) 0.077(2) Uani 1 1 d . . .
O2 O 0.0326(15) -0.147(3) 1.5790(12) 0.195(9) Uani 1 1 d . . .
O3 O 0.1498(15) -0.2060(12) 1.3905(8) 0.093(3) Uani 1 1 d . . .
C9 C 0.219(6) -0.388(3) 1.5704(18) 0.188(16) Uani 1 1 d . . .
F1 F 0.287(3) -0.4216(16) 1.6703(13) 0.220(10) Uani 1 1 d . . .
F2 F 0.049(4) -0.412(3) 1.5749(19) 0.308(16) Uani 1 1 d . . .
F3 F 0.309(5) -0.4722(17) 1.4964(19) 0.297(18) Uani 1 1 d . . .
S2 S -0.1576(7) 0.3830(6) 0.9852(5) 0.0568(12) Uani 0.50 1 d P . .
O4 O -0.1974(14) 0.2603(13) 0.9583(12) 0.047(3) Uani 0.50 1 d P . .
O5 O 0.017(2) 0.3639(18) 1.0342(19) 0.085(5) Uani 0.50 1 d P . .
O6 O -0.289(2) 0.4768(19) 1.0364(15) 0.080(5) Uani 0.50 1 d P . .
C10 C -0.123(3) 0.461(2) 0.826(3) 0.069(7) Uani 0.50 1 d P . .
F4 F -0.269(3) 0.4890(18) 0.7751(14) 0.118(7) Uani 0.50 1 d P . .
F5 F -0.020(2) 0.3939(16) 0.7745(14) 0.089(5) Uani 0.50 1 d P . .
F6 F -0.090(2) 0.5884(16) 0.8330(18) 0.098(5) 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'
F F 0.0171 0.0103 '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
N3 Ag1 N3 180.0(1) 2_557 . ?
N3 Ag1 N1 68.4(2) 2_557 2_557 ?
N3 Ag1 N1 111.6(2) . 2_557 ?
N3 Ag1 N1 111.6(2) 2_557 . ?
N3 Ag1 N1 68.4(2) . . ?
N1 Ag1 N1 180.0(2) 2_557 . ?
N4 Ag2 N2 169.2(3) . 1_556 ?
C4 N1 C1 117.5(7) . . ?
C4 N1 Ag1 115.3(5) . . ?
C1 N1 Ag1 126.8(6) . . ?
C1 N2 C2 117.6(7) . . ?
C1 N2 Ag2 120.5(6) . 1_554 ?
C2 N2 Ag2 121.8(5) . 1_554 ?
C8 N3 C5 116.7(7) . . ?
C8 N3 Ag1 123.1(6) . . ?
C5 N3 Ag1 119.9(5) . . ?
C8 N4 C7 115.1(7) . . ?
C8 N4 Ag2 121.6(5) . . ?
C7 N4 Ag2 123.2(6) . . ?
N2 C1 N1 125.8(8) . . ?
N2 C2 C3 121.2(8) . . ?
C2 C3 C4 117.5(8) . . ?
N1 C4 C3 120.3(7) . . ?
N1 C4 C5 117.8(7) . . ?
C3 C4 C5 121.9(7) . . ?
N3 C5 C6 121.1(7) . . ?
N3 C5 C4 117.4(7) . . ?
C6 C5 C4 121.5(7) . . ?
C7 C6 C5 116.5(8) . . ?
N4 C7 C6 122.8(8) . . ?
N3 C8 N4 127.7(8) . . ?
O2 S1 O1 116.9(8) . . ?
O2 S1 O3 113.6(7) . . ?
O1 S1 O3 112.3(6) . . ?
O2 S1 C9 105.0(17) . . ?
O1 S1 C9 103.3(12) . . ?
O3 S1 C9 103.9(8) . . ?
F1 C9 F3 108(4) . . ?
F1 C9 F2 109(2) . . ?
F3 C9 F2 108(2) . . ?
F1 C9 S1 116.8(16) . . ?
F3 C9 S1 114.3(17) . . ?
F2 C9 S1 100(3) . . ?
O4 S2 O6 116.6(10) . . ?
O4 S2 O5 112.9(9) . . ?
O6 S2 O5 117.3(12) . . ?
O4 S2 C10 97.7(10) . . ?
O6 S2 C10 107.8(10) . . ?
O5 S2 C10 100.9(11) . . ?
S2 O5 F6 131.0(14) . 2_567 ?
F5 C10 F4 113(3) . . ?
F5 C10 F6 112(2) . . ?
F4 C10 F6 102.6(18) . . ?
F5 C10 S2 114.5(16) . . ?
F4 C10 S2 106.8(19) . . ?
F6 C10 S2 107(2) . . ?
C10 F6 O5 121.7(18) . 2_567 ?
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 N3 2.362(7) 2_557 ?
Ag1 N3 2.362(7) . ?
Ag1 N1 2.471(7) 2_557 ?
Ag1 N1 2.471(7) . ?
Ag2 N4 2.185(7) . ?
Ag2 N2 2.190(6) 1_556 ?
N1 C4 1.333(10) . ?
N1 C1 1.340(11) . ?
N2 C1 1.304(11) . ?
N2 C2 1.342(12) . ?
N2 Ag2 2.190(6) 1_554 ?
N3 C8 1.314(11) . ?
N3 C5 1.321(11) . ?
N4 C8 1.315(11) . ?
N4 C7 1.323(11) . ?
C2 C3 1.375(13) . ?
C3 C4 1.401(12) . ?
C4 C5 1.491(11) . ?
C5 C6 1.386(11) . ?
C6 C7 1.376(12) . ?
S1 O2 1.386(12) . ?
S1 O1 1.400(8) . ?
S1 O3 1.452(9) . ?
S1 C9 1.76(3) . ?
C9 F1 1.24(2) . ?
C9 F3 1.32(4) . ?
C9 F2 1.40(4) . ?
S2 O4 1.355(13) . ?
S2 O6 1.389(17) . ?
S2 O5 1.463(17) . ?
S2 C10 1.91(3) . ?
O5 F6 1.75(3) 2_567 ?
C10 F5 1.12(3) . ?
C10 F4 1.26(3) . ?
C10 F6 1.32(3) . ?
F6 O5 1.75(3) 2_567 ?
