#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:05:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180122 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/20/7102053.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_7102053
loop_
_publ_author_name
'Black, Cory A'
'Hanton, Lyall R'
'Spicer, Mark D'
_publ_section_title
;
 A coordination polymer strategy for anion encapsulation: anion-pi
 interactions in (4,4) nets formed from Ag(I) salts and a flexible
 pyrimidine ligand.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3171
_journal_page_last               3173
_journal_paper_doi               10.1039/b703522e
_journal_year                    2007
_chemical_formula_moiety         'C10 H10 Ag1 Cl1 N4 O4 S1'
_chemical_formula_sum            'C10 H10 Ag Cl N4 O4 S'
_chemical_formula_weight         425.60
_chemical_name_common            'Compound 2 cbf'
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7198(3)
_cell_length_b                   9.1284(3)
_cell_length_c                   9.7867(4)
_cell_measurement_reflns_used    2970
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.91
_cell_volume                     689.66(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0335
_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)+(0.0413P)²+0.9438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                1837
_reflns_number_total             2018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703522e.txt
_cod_data_source_block           cbf
_cod_database_code               7102053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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 0.8001(6) 0.7085(5) 0.5722(4) 0.0394(9) Uani 1 1 d .
H1 H 0.7699 0.7275 0.4797 0.047 Uiso 1 1 calc R
C2 C 0.9528(5) 0.7721(4) 0.7604(3) 0.0286(7) Uani 1 1 d .
H2 H 1.0338 0.8333 0.8060 0.034 Uiso 1 1 calc R
C3 C 0.8752(5) 0.6597(4) 0.8311(4) 0.0308(7) Uani 1 1 d .
H3 H 0.9008 0.6438 0.9249 0.037 Uiso 1 1 calc R
C4 C 0.7586(5) 0.5699(4) 0.7629(4) 0.0259(7) Uani 1 1 d .
C5 C 0.6703(5) 0.4430(4) 0.8304(4) 0.0284(7) Uani 1 1 d .
H5A H 0.7572 0.3852 0.8816 0.034 Uiso 1 1 calc R
H5B H 0.6200 0.3787 0.7592 0.034 Uiso 1 1 calc R
Ag1 Ag 1.0000 1.0000 0.50432(3) 0.03059(11) Uani 1 2 d S
Cl1 Cl 1.0000 0.5000 0.22287(11) 0.0357(2) Uani 1 2 d S
N1 N 0.9163(4) 0.7974(4) 0.6270(3) 0.0311(6) Uani 1 1 d .
N2 N 0.7213(4) 0.5966(4) 0.6307(3) 0.0342(7) Uani 1 1 d .
O1 O 1.1380(10) 0.5263(15) 0.1438(5) 0.221(6) Uani 1 1 d .
O2 O 0.9963(16) 0.6159(9) 0.3110(9) 0.196(4) Uani 1 1 d .
S1 S 0.5000 0.5000 0.94658(10) 0.0312(2) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.044(2) 0.050(2) 0.0243(17) 0.0039(17) -0.0049(16) -0.0173(19)
C2 0.0281(17) 0.0326(17) 0.0252(14) -0.0030(13) -0.0031(11) -0.0012(12)
C3 0.0279(17) 0.0357(18) 0.0289(16) 0.0016(14) -0.0043(14) 0.0020(14)
C4 0.0223(15) 0.0281(16) 0.0271(16) -0.0007(13) 0.0014(12) 0.0039(13)
C5 0.0242(16) 0.0295(15) 0.0314(16) 0.0019(14) 0.0010(14) 0.0015(13)
Ag1 0.03322(17) 0.02741(16) 0.03114(17) 0.000 0.000 0.0030(2)
Cl1 0.0390(5) 0.0337(5) 0.0342(5) 0.000 0.000 -0.0057(8)
N1 0.0313(16) 0.0334(15) 0.0287(14) 0.0022(12) -0.0022(12) -0.0057(13)
N2 0.0334(16) 0.0388(17) 0.0303(15) 0.0030(13) -0.0035(13) -0.0092(14)
O1 0.141(6) 0.442(15) 0.081(4) -0.053(7) 0.050(4) -0.202(9)
O2 0.222(10) 0.149(7) 0.218(8) -0.088(6) 0.063(11) 0.076(7)
S1 0.0264(5) 0.0442(6) 0.0231(4) 0.000 0.000 -0.0021(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Ag Ag -0.8970 1.1020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 '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
N2 C1 N1 127.7(4) . .
N2 C1 H1 116.2 . .
N1 C1 H1 116.2 . .
N1 C2 C3 121.5(3) . .
N1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C4 118.7(3) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
N2 C4 C3 119.6(3) . .
N2 C4 C5 117.7(3) . .
C3 C4 C5 122.6(3) . .
C4 C5 S1 112.6(3) . .
C4 C5 H5A 109.1 . .
S1 C5 H5A 109.1 . .
C4 C5 H5B 109.1 . .
S1 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
N1 Ag1 N1 117.01(16) 2_775 .
N1 Ag1 N2 101.41(12) 2_775 4_656
N1 Ag1 N2 113.22(12) . 4_656
N1 Ag1 N2 113.22(12) 2_775 3_566
N1 Ag1 N2 101.41(12) . 3_566
N2 Ag1 N2 110.98(16) 4_656 3_566
O1 Cl1 O1 109.3(5) 2_765 .
O1 Cl1 O2 119.2(7) 2_765 .
O1 Cl1 O2 104.1(7) . .
O1 Cl1 O2 104.1(7) 2_765 2_765
O1 Cl1 O2 119.2(7) . 2_765
O2 Cl1 O2 101.7(8) . 2_765
C1 N1 C2 115.3(3) . .
C1 N1 Ag1 118.2(3) . .
C2 N1 Ag1 125.6(3) . .
C1 N2 C4 117.2(3) . .
C1 N2 Ag1 112.6(3) . 3_466
C4 N2 Ag1 129.2(3) . 3_466
C5 S1 C5 102.4(2) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.320(5) .
C1 N1 1.323(5) .
C1 H1 0.9500 .
C2 N1 1.356(5) .
C2 C3 1.375(5) .
C2 H2 0.9500 .
C3 C4 1.388(5) .
C3 H3 0.9500 .
C4 N2 1.347(5) .
C4 C5 1.498(5) .
C5 S1 1.814(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
Ag1 N1 2.297(3) 2_775
Ag1 N1 2.297(3) .
Ag1 N2 2.333(3) 4_656
Ag1 N2 2.333(3) 3_566
Cl1 O1 1.339(5) 2_765
Cl1 O1 1.339(5) .
Cl1 O2 1.365(7) .
Cl1 O2 1.365(7) 2_765
N2 Ag1 2.333(3) 3_466
S1 C5 1.814(4) 2_665
