#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210033.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_7210033
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         'C12 H10 Ag F4 N5 O3'
_chemical_formula_sum            'C12 H10 Ag F4 N5 O3'
_chemical_formula_weight         456.12
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.043(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.8308(3)
_cell_length_b                   31.6394(14)
_cell_length_c                   12.6258(5)
_cell_measurement_reflns_used    40920
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3059.3(2)
_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      220(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.059
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34698
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0336
_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)+(0.0463P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                2347
_reflns_number_total             3478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26388b.txt
_cod_data_source_block           compound11b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7210033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_refinement_flags
Ag1 Ag 0.26428(3) 0.497196(7) 0.538016(17) 0.04828(12) Uani 1 1 d .
F1 F 0.0669(2) 0.35251(6) 0.12419(13) 0.0557(5) Uani 1 1 d .
F2 F 0.0606(3) 0.26960(6) 0.12725(15) 0.0636(5) Uani 1 1 d .
F3 F 0.5226(3) 0.27051(5) 0.43800(14) 0.0610(5) Uani 1 1 d .
F4 F 0.5120(2) 0.35325(5) 0.44031(13) 0.0532(4) Uani 1 1 d .
O1 O -0.0094(4) 0.45889(9) 0.5556(3) 0.1051(11) Uani 1 1 d .
O2 O 0.1590(5) 0.40836(9) 0.6125(2) 0.0872(9) Uani 1 1 d .
O3 O -0.1277(5) 0.40275(9) 0.5850(3) 0.1126(12) Uani 1 1 d .
N1 N 0.2929(3) 0.46795(8) 0.38422(18) 0.0430(6) Uani 1 1 d .
N2 N 0.3027(4) 0.53157(10) 0.2957(2) 0.0546(8) Uani 1 1 d .
H2N1 H 0.268(4) 0.5430(10) 0.348(3) 0.051(10) Uiso 1 1 d .
H2N2 H 0.284(5) 0.5459(14) 0.240(3) 0.075(13) Uiso 1 1 d .
N3 N 0.2893(3) 0.47003(7) 0.19475(18) 0.0415(6) Uani 1 1 d .
N4 N 0.2903(4) 0.22185(9) 0.2876(2) 0.0655(9) Uani 1 1 d .
N5 N 0.0055(5) 0.42202(9) 0.5857(2) 0.0629(8) Uani 1 1 d .
C1 C 0.2937(4) 0.48941(11) 0.2917(2) 0.0426(7) Uani 1 1 d .
C2 C 0.2855(4) 0.42780(9) 0.1934(2) 0.0409(7) Uani 1 1 d .
H2A H 0.2816 0.4140 0.1271 0.049 Uiso 1 1 calc R
C3 C 0.2869(4) 0.40334(9) 0.2845(2) 0.0406(7) Uani 1 1 d .
C4 C 0.2875(4) 0.42579(9) 0.3791(2) 0.0426(7) Uani 1 1 d .
H4 H 0.2840 0.4106 0.4426 0.051 Uiso 1 1 calc R
C5 C 0.2868(4) 0.35670(9) 0.2827(2) 0.0406(7) Uani 1 1 d .
C6 C 0.1832(4) 0.33262(10) 0.2036(2) 0.0466(8) Uani 1 1 d .
C7 C 0.1807(4) 0.28908(11) 0.2042(2) 0.0493(8) Uani 1 1 d .
C8 C 0.2887(4) 0.26528(11) 0.2841(2) 0.0488(8) Uani 1 1 d .
C9 C 0.3999(4) 0.28970(10) 0.3615(2) 0.0472(8) Uani 1 1 d .
C10 C 0.3960(4) 0.33303(9) 0.3624(2) 0.0432(7) Uani 1 1 d .
C11 C 0.2490(5) 0.19598(12) 0.1912(3) 0.0726(11) Uani 1 1 d .
H11A H 0.1263 0.1884 0.1772 0.109 Uiso 1 1 calc R
H11B H 0.3196 0.1705 0.2017 0.109 Uiso 1 1 calc R
H11C H 0.2732 0.2117 0.1300 0.109 Uiso 1 1 calc R
C12 C 0.3037(5) 0.19942(11) 0.3894(3) 0.0732(11) Uani 1 1 d .
H12A H 0.4188 0.1869 0.4105 0.110 Uiso 1 1 calc R
H12B H 0.2158 0.1774 0.3808 0.110 Uiso 1 1 calc R
H12C H 0.2853 0.2190 0.4450 0.110 Uiso 1 1 calc R
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'
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
N1 Ag1 N3 168.85(9) . 6_566
N1 Ag1 O1 96.94(12) . .
N3 Ag1 O1 93.74(11) 6_566 .
N1 Ag1 O1 91.97(12) . 5_566
N3 Ag1 O1 94.31(12) 6_566 5_566
O1 Ag1 O1 72.55(10) . 5_566
N5 O1 Ag1 117.4(2) . .
N5 O1 Ag1 133.3(3) . 5_566
Ag1 O1 Ag1 107.45(10) . 5_566
C4 N1 C1 117.7(2) . .
C4 N1 Ag1 117.00(18) . .
C1 N1 Ag1 124.7(2) . .
C1 N2 H2N1 116(2) . .
C1 N2 H2N2 121(3) . .
H2N1 N2 H2N2 114(4) . .
C2 N3 C1 117.2(3) . .
C2 N3 Ag1 117.46(19) . 6_565
C1 N3 Ag1 125.1(2) . 6_565
C8 N4 C11 122.6(3) . .
C8 N4 C12 121.0(3) . .
C11 N4 C12 115.5(3) . .
O3 N5 O1 117.0(4) . .
O3 N5 O2 127.3(4) . .
O1 N5 O2 115.8(3) . .
N2 C1 N1 118.6(3) . .
N2 C1 N3 118.3(3) . .
N1 C1 N3 123.1(3) . .
N3 C2 C3 123.5(3) . .
N3 C2 H2A 118.2 . .
C3 C2 H2A 118.2 . .
C2 C3 C4 115.2(3) . .
C2 C3 C5 123.1(3) . .
C4 C3 C5 121.6(3) . .
N1 C4 C3 123.2(3) . .
N1 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
C6 C5 C10 113.9(3) . .
C6 C5 C3 124.2(3) . .
C10 C5 C3 121.8(3) . .
F1 C6 C5 118.8(3) . .
F1 C6 C7 117.3(3) . .
C5 C6 C7 123.8(3) . .
F2 C7 C6 117.4(3) . .
F2 C7 C8 120.0(3) . .
C6 C7 C8 122.4(3) . .
N4 C8 C7 124.3(3) . .
N4 C8 C9 121.9(3) . .
C7 C8 C9 113.8(3) . .
F3 C9 C10 117.1(3) . .
F3 C9 C8 119.8(3) . .
C10 C9 C8 123.1(3) . .
F4 C10 C9 117.8(3) . .
F4 C10 C5 119.3(3) . .
C9 C10 C5 122.8(3) . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.204(2) .
Ag1 N3 2.206(2) 6_566
Ag1 O1 2.512(3) .
Ag1 O1 2.516(3) 5_566
F1 C6 1.360(3) .
F2 C7 1.351(4) .
F3 C9 1.355(4) .
F4 C10 1.353(3) .
O1 N5 1.225(3) .
O1 Ag1 2.516(3) 5_566
O2 N5 1.255(4) .
O3 N5 1.206(4) .
N1 C4 1.336(4) .
N1 C1 1.352(4) .
N2 C1 1.336(4) .
N2 H2N1 0.85(3) .
N2 H2N2 0.82(4) .
N3 C2 1.337(4) .
N3 C1 1.363(4) .
N3 Ag1 2.206(2) 6_565
N4 C8 1.375(4) .
N4 C11 1.447(4) .
N4 C12 1.453(4) .
C2 C3 1.384(4) .
C2 H2A 0.9400 .
C3 C4 1.388(4) .
C3 C5 1.476(4) .
C4 H4 0.9400 .
C5 C6 1.378(4) .
C5 C10 1.394(4) .
C6 C7 1.378(5) .
C7 C8 1.394(4) .
C8 C9 1.399(4) .
C9 C10 1.372(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 H11C 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
