#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210026.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_7210026
loop_
_publ_author_name
'Eberhard, Jens'
'Stoll, Ion'
'Brockhinke, Regina'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Riefer, Arthur'
'Rauls, Eva'
'Schmidt, Wolf Gero'
'Mattay, Jochen'
_publ_section_title
;
 Structural variety of 5-fluoroarene-2-aminopyrimidine in comparison to
 2-aminopyrimidine silver(i) coordination polymers: progress report and
 overview
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4225
_journal_paper_doi               10.1039/c2ce26388b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C11 H7 Ag Cl F4 N3 O5'
_chemical_formula_sum            'C11 H7 Ag Cl F4 N3 O5'
_chemical_formula_weight         480.52
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   7.31770(10)
_cell_length_b                   12.76150(10)
_cell_length_c                   29.9513(4)
_cell_measurement_reflns_used    51258
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2797.00(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.034
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            48584
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_correction_T_min  0.7254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0187
_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)+(0.0210P)²+2.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                2976
_reflns_number_total             3208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26388b.txt
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7210026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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
Ag1 Ag 0.191509(18) 0.222301(9) 0.046992(4) 0.01600(5) Uani 1 1 d
Cl1 Cl 0.23488(6) 0.22718(3) -0.064279(14) 0.01668(9) Uani 1 1 d
F1 F 0.22179(14) 0.63145(7) 0.20118(3) 0.0187(2) Uani 1 1 d
F2 F 0.24302(16) 0.62777(8) 0.28860(3) 0.0221(2) Uani 1 1 d
F3 F 0.53303(15) 0.29547(8) 0.28122(4) 0.0216(2) Uani 1 1 d
F4 F 0.51373(15) 0.30194(8) 0.19200(3) 0.0208(2) Uani 1 1 d
O1 O 0.41211(19) 0.44666(10) 0.33256(4) 0.0234(3) Uani 1 1 d
O2 O 0.35176(19) 0.23672(12) -0.02451(4) 0.0289(3) Uani 1 1 d
O3 O 0.0910(2) 0.30362(11) -0.06045(5) 0.0304(3) Uani 1 1 d
O4 O 0.34385(18) 0.24612(11) -0.10310(4) 0.0231(3) Uani 1 1 d
O5 O 0.15959(19) 0.12336(10) -0.06483(5) 0.0253(3) Uani 1 1 d
N1 N 0.2446(2) 0.38101(10) 0.07709(5) 0.0151(3) Uani 1 1 d
N2 N 0.2440(2) 0.47266(13) 0.01065(5) 0.0220(3) Uani 1 1 d
H2A H 0.267(3) 0.522(2) -0.0055(9) 0.033(7) Uiso 1 1 d
H2B H 0.204(3) 0.4238(19) -0.0025(7) 0.020(6) Uiso 1 1 d
N3 N 0.3366(2) 0.56054(10) 0.07422(5) 0.0152(3) Uani 1 1 d
C1 C 0.2767(2) 0.47140(13) 0.05452(6) 0.0158(3) Uani 1 1 d
C2 C 0.3722(2) 0.55642(12) 0.11810(6) 0.0153(3) Uani 1 1 d
H2C H 0.418(3) 0.6209(16) 0.1301(7) 0.021(5) Uiso 1 1 d
C3 C 0.3419(2) 0.46810(12) 0.14395(6) 0.0150(3) Uani 1 1 d
C4 C 0.2748(2) 0.38163(13) 0.12109(6) 0.0158(3) Uani 1 1 d
H4 H 0.244(3) 0.3194(16) 0.1366(7) 0.015(5) Uiso 1 1 d
C5 C 0.3673(2) 0.46711(12) 0.19285(6) 0.0150(3) Uani 1 1 d
C6 C 0.3054(2) 0.54833(13) 0.22001(6) 0.0156(3) Uani 1 1 d
C7 C 0.3151(2) 0.54630(13) 0.26610(6) 0.0165(3) Uani 1 1 d
C8 C 0.3915(2) 0.46085(13) 0.28832(6) 0.0170(3) Uani 1 1 d
C9 C 0.4551(2) 0.37875(12) 0.26133(6) 0.0171(3) Uani 1 1 d
C10 C 0.4444(2) 0.38243(12) 0.21558(6) 0.0168(3) Uani 1 1 d
C11 C 0.3799(3) 0.53185(16) 0.36320(6) 0.0228(4) Uani 1 1 d
H11A H 0.450(3) 0.5944(17) 0.3547(7) 0.026(6) Uiso 1 1 d
H11B H 0.416(3) 0.5063(19) 0.3904(8) 0.035(6) Uiso 1 1 d
H11C H 0.250(3) 0.5470(18) 0.3647(8) 0.032(6) Uiso 1 1 d
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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 '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'
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
N3 Ag1 N1 134.65(5) 7_655 .
N3 Ag1 O2 115.71(5) 7_655 .
N1 Ag1 O2 101.54(5) . .
O4 Cl1 O5 111.15(9) . .
O4 Cl1 O3 110.96(8) . .
O5 Cl1 O3 110.23(9) . .
O4 Cl1 O2 108.66(8) . .
O5 Cl1 O2 107.99(8) . .
O3 Cl1 O2 107.72(9) . .
C8 O1 C11 120.46(14) . .
Cl1 O2 Ag1 115.05(8) . .
C4 N1 C1 117.23(14) . .
C4 N1 Ag1 115.40(11) . .
C1 N1 Ag1 126.51(11) . .
C1 N2 H2A 123.8(18) . .
C1 N2 H2B 123.1(16) . .
H2A N2 H2B 113(2) . .
C2 N3 C1 117.20(14) . .
C2 N3 Ag1 114.38(11) . 7_665
C1 N3 Ag1 126.05(11) . 7_665
N2 C1 N3 118.46(15) . .
N2 C1 N1 117.99(15) . .
N3 C1 N1 123.54(16) . .
N3 C2 C3 123.27(15) . .
N3 C2 H2C 113.8(12) . .
C3 C2 H2C 122.9(12) . .
C2 C3 C4 115.31(16) . .
C2 C3 C5 122.77(15) . .
C4 C3 C5 121.81(15) . .
N1 C4 C3 123.34(15) . .
N1 C4 H4 116.0(12) . .
C3 C4 H4 120.6(12) . .
C6 C5 C10 115.01(15) . .
C6 C5 C3 122.11(15) . .
C10 C5 C3 122.76(15) . .
F1 C6 C7 117.11(15) . .
F1 C6 C5 119.27(15) . .
C7 C6 C5 123.52(16) . .
F2 C7 C6 117.72(15) . .
F2 C7 C8 121.47(16) . .
C6 C7 C8 120.78(16) . .
O1 C8 C7 128.31(16) . .
O1 C8 C9 115.46(15) . .
C7 C8 C9 116.23(16) . .
F3 C9 C10 119.54(15) . .
F3 C9 C8 118.38(15) . .
C10 C9 C8 122.05(15) . .
F4 C10 C9 118.42(15) . .
F4 C10 C5 119.17(15) . .
C9 C10 C5 122.41(16) . .
O1 C11 H11A 111.1(13) . .
O1 C11 H11B 104.5(15) . .
H11A C11 H11B 112(2) . .
O1 C11 H11C 109.9(14) . .
H11A C11 H11C 111.3(19) . .
H11B C11 H11C 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.2292(13) 7_655
Ag1 N1 2.2507(14) .
Ag1 O2 2.4484(14) .
Cl1 O4 1.4304(13) .
Cl1 O5 1.4350(13) .
Cl1 O3 1.4397(14) .
Cl1 O2 1.4715(14) .
F1 C6 1.3480(18) .
F2 C7 1.3466(19) .
F3 C9 1.3453(18) .
F4 C10 1.3459(19) .
O1 C8 1.346(2) .
O1 C11 1.442(2) .
N1 C4 1.336(2) .
N1 C1 1.358(2) .
N2 C1 1.335(2) .
N2 H2A 0.81(3) .
N2 H2B 0.79(2) .
N3 C2 1.341(2) .
N3 C1 1.355(2) .
N3 Ag1 2.2291(13) 7_665
C2 C3 1.385(2) .
C2 H2C 0.96(2) .
C3 C4 1.389(2) .
C3 C5 1.476(2) .
C4 H4 0.95(2) .
C5 C6 1.393(2) .
C5 C10 1.396(2) .
C6 C7 1.383(3) .
C7 C8 1.395(2) .
C8 C9 1.403(2) .
C9 C10 1.373(2) .
C11 H11A 0.98(2) .
C11 H11B 0.92(2) .
C11 H11C 0.97(2) .
