#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210024.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_7210024
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         'C13 H7 Ag F7 N3 O3'
_chemical_formula_sum            'C13 H7 Ag F7 N3 O3'
_chemical_formula_weight         494.09
_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                   8.22210(10)
_cell_length_b                   11.5994(2)
_cell_length_c                   31.6633(4)
_cell_measurement_reflns_used    47157
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     3019.77(7)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            44790
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.7240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.0499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                3356
_reflns_number_total             4395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26388b.txt
_cod_data_source_block           compound4
_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               7210024
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
_atom_site_refinement_flags
Ag1 Ag 0.10590(2) 0.383067(13) 0.514813(5) 0.01870(6) Uani 1 1 d .
F1 F 0.40947(14) 0.68891(10) 0.66999(4) 0.0215(3) Uani 1 1 d .
F2 F 0.55157(16) 0.64532(10) 0.74460(4) 0.0236(3) Uani 1 1 d .
F3 F 0.82046(15) 0.32561(10) 0.68475(4) 0.0243(3) Uani 1 1 d .
F4 F 0.67449(16) 0.36628(10) 0.61080(4) 0.0199(3) Uani 1 1 d .
F5 F -0.11918(14) 0.28129(11) 0.37403(4) 0.0234(3) Uani 1 1 d .
F6 F 0.10692(15) 0.35471(12) 0.35266(4) 0.0249(3) Uani 1 1 d .
F7 F -0.10898(16) 0.45992(11) 0.35572(4) 0.0286(3) Uani 1 1 d .
O1 O 0.77274(19) 0.47052(12) 0.75353(4) 0.0243(3) Uani 1 1 d .
O2 O 0.0230(2) 0.32948(12) 0.44719(4) 0.0250(4) Uani 1 1 d .
O3 O 0.04904(19) 0.51427(13) 0.42711(4) 0.0234(3) Uani 1 1 d .
N1 N 0.3136(2) 0.50129(14) 0.53505(5) 0.0159(3) Uani 1 1 d .
N2 N 0.2887(2) 0.63062(15) 0.48011(5) 0.0163(4) Uani 1 1 d D
H2A H 0.237(3) 0.5840(16) 0.4650(6) 0.021(6) Uiso 1 1 d D
H2B H 0.330(3) 0.6848(16) 0.4682(6) 0.019(6) Uiso 1 1 d D
N3 N 0.4197(2) 0.69331(14) 0.53999(5) 0.0163(4) Uani 1 1 d .
C1 C 0.3419(3) 0.60807(16) 0.51877(6) 0.0153(4) Uani 1 1 d .
C2 C 0.4811(3) 0.66745(17) 0.57788(6) 0.0169(4) Uani 1 1 d .
H2C H 0.543(3) 0.7323(19) 0.5921(6) 0.014(5) Uiso 1 1 d .
C3 C 0.4673(2) 0.55846(17) 0.59604(6) 0.0154(4) Uani 1 1 d .
C4 C 0.3788(2) 0.47851(18) 0.57282(6) 0.0162(4) Uani 1 1 d .
H4A H 0.358(3) 0.403(2) 0.5831(7) 0.021(6) Uiso 1 1 d .
C5 C 0.5393(2) 0.53057(17) 0.63794(6) 0.0150(4) Uani 1 1 d .
C6 C 0.5119(2) 0.59864(16) 0.67315(6) 0.0168(4) Uani 1 1 d .
C7 C 0.5839(2) 0.57702(19) 0.71177(7) 0.0181(4) Uani 1 1 d .
C8 C 0.6910(2) 0.48538(17) 0.71651(6) 0.0180(4) Uani 1 1 d .
C9 C 0.7165(3) 0.41488(17) 0.68169(6) 0.0177(4) Uani 1 1 d .
C10 C 0.6419(2) 0.43657(17) 0.64379(6) 0.0166(4) Uani 1 1 d .
C11 C 0.7183(3) 0.37405(16) 0.77828(7) 0.0225(5) Uani 1 1 d .
H11A H 0.6015 0.3816 0.7838 0.034 Uiso 1 1 calc R
H11B H 0.7775 0.3724 0.8051 0.034 Uiso 1 1 calc R
H11C H 0.7387 0.3024 0.7628 0.034 Uiso 1 1 calc R
C12 C 0.0195(2) 0.41056(18) 0.42116(6) 0.0176(4) Uani 1 1 d .
C13 C -0.0268(3) 0.37648(17) 0.37560(6) 0.0180(4) Uani 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'
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 O2 129.55(6) . .
N1 Ag1 N3 122.31(6) . 7_655
O2 Ag1 N3 92.04(6) . 7_655
N1 Ag1 O3 83.69(5) . 5_566
O2 Ag1 O3 130.15(5) . 5_566
N3 Ag1 O3 98.57(5) 7_655 5_566
N1 Ag1 Ag1 88.92(4) . 5_566
O2 Ag1 Ag1 78.89(4) . 5_566
N3 Ag1 Ag1 143.61(4) 7_655 5_566
O3 Ag1 Ag1 64.05(3) 5_566 5_566
C8 O1 C11 114.44(16) . .
C12 O2 Ag1 114.29(13) . .
C12 O3 Ag1 117.82(13) . 5_566
C4 N1 C1 116.73(17) . .
C4 N1 Ag1 115.62(13) . .
C1 N1 Ag1 124.63(13) . .
C1 N2 H2A 124.6(15) . .
C1 N2 H2B 116.5(16) . .
H2A N2 H2B 117(2) . .
C2 N3 C1 117.37(17) . .
C2 N3 Ag1 123.27(13) . 7_665
C1 N3 Ag1 118.21(13) . 7_665
N2 C1 N3 117.99(18) . .
N2 C1 N1 118.19(18) . .
N3 C1 N1 123.82(18) . .
N3 C2 C3 122.91(19) . .
N3 C2 H2C 115.0(12) . .
C3 C2 H2C 122.0(12) . .
C4 C3 C2 115.47(18) . .
C4 C3 C5 122.34(18) . .
C2 C3 C5 122.18(18) . .
N1 C4 C3 123.47(19) . .
N1 C4 H4A 114.6(14) . .
C3 C4 H4A 121.9(14) . .
C6 C5 C10 116.00(18) . .
C6 C5 C3 121.96(18) . .
C10 C5 C3 122.02(17) . .
F1 C6 C7 118.33(18) . .
F1 C6 C5 119.00(17) . .
C7 C6 C5 122.66(19) . .
F2 C7 C6 119.79(19) . .
F2 C7 C8 119.78(18) . .
C6 C7 C8 120.42(19) . .
O1 C8 C9 122.27(19) . .
O1 C8 C7 120.20(19) . .
C9 C8 C7 117.45(18) . .
F3 C9 C10 119.22(18) . .
F3 C9 C8 119.47(17) . .
C10 C9 C8 121.27(19) . .
F4 C10 C9 118.47(18) . .
F4 C10 C5 119.35(18) . .
C9 C10 C5 122.13(19) . .
O1 C11 H11A 109.5 . .
O1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
O1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 C12 O2 128.6(2) . .
O3 C12 C13 115.98(18) . .
O2 C12 C13 115.39(17) . .
F7 C13 F5 107.01(17) . .
F7 C13 F6 107.17(16) . .
F5 C13 F6 106.80(16) . .
F7 C13 C12 112.27(16) . .
F5 C13 C12 112.66(16) . .
F6 C13 C12 110.60(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.2820(17) .
Ag1 O2 2.3315(14) .
Ag1 N3 2.3504(17) 7_655
Ag1 O3 2.5344(15) 5_566
Ag1 Ag1 3.3572(3) 5_566
F1 C6 1.348(2) .
F2 C7 1.334(2) .
F3 C9 1.346(2) .
F4 C10 1.352(2) .
F5 C13 1.341(2) .
F6 C13 1.342(2) .
F7 C13 1.338(2) .
O1 C8 1.362(2) .
O1 C11 1.438(2) .
O2 C12 1.251(2) .
O3 C12 1.242(2) .
O3 Ag1 2.5344(15) 5_566
N1 C4 1.337(2) .
N1 C1 1.362(2) .
N2 C1 1.326(2) .
N2 H2A 0.840(15) .
N2 H2B 0.808(15) .
N3 C2 1.336(3) .
N3 C1 1.356(3) .
N3 Ag1 2.3504(17) 7_665
C2 C3 1.394(3) .
C2 H2C 1.01(2) .
C3 C4 1.389(3) .
C3 C5 1.488(3) .
C4 H4A 0.95(2) .
C5 C6 1.385(3) .
C5 C10 1.391(3) .
C6 C7 1.381(3) .
C7 C8 1.388(3) .
C8 C9 1.389(3) .
C9 C10 1.371(3) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.544(3) .
