#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:21:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210027.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_7210027
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 F4 N4 O4'
_chemical_formula_sum            'C11 H7 Ag F4 N4 O4'
_chemical_formula_weight         443.08
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.79(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.417(7)
_cell_length_b                   6.3990(8)
_cell_length_c                   11.262(4)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      3.65
_cell_volume                     1320.5(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29741
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    1.607
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0233
_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)+(0.0269P)²+1.6532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                2714
_reflns_number_total             3036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26388b.txt
_cod_data_source_block           compound7
_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_cell_volume        1320.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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 0.395864(9) 1.32433(2) 0.424420(13) 0.01495(7) Uani 1 1 d
F1 F 0.16574(7) 0.4951(2) 0.15230(12) 0.0204(3) Uani 1 1 d
F2 F 0.06975(7) 0.5078(2) -0.03921(12) 0.0240(3) Uani 1 1 d
F3 F 0.15192(8) 1.1832(2) -0.13089(12) 0.0226(3) Uani 1 1 d
F4 F 0.25041(8) 1.1686(2) 0.05596(12) 0.0200(3) Uani 1 1 d
O1 O 0.05869(9) 0.8539(3) -0.19038(15) 0.0254(4) Uani 1 1 d
O2 O 0.47510(9) 1.1135(3) 0.29456(14) 0.0199(3) Uani 1 1 d
O3 O 0.39546(8) 1.2827(3) 0.17557(14) 0.0171(3) Uani 1 1 d
O4 O 0.47531(9) 1.0825(3) 0.10178(13) 0.0176(3) Uani 1 1 d
N1 N 0.32706(10) 1.0114(3) 0.39040(16) 0.0149(4) Uani 1 1 d
N2 N 0.40096(11) 0.8233(3) 0.52810(18) 0.0164(4) Uani 1 1 d
H2A H 0.4083(13) 0.932(4) 0.566(2) 0.011(6) Uiso 1 1 d
H2B H 0.4213(16) 0.719(5) 0.545(3) 0.021(8) Uiso 1 1 d
N3 N 0.34532(10) 0.6431(3) 0.36544(16) 0.0142(4) Uani 1 1 d
N4 N 0.44888(10) 1.1613(3) 0.19169(16) 0.0132(4) Uani 1 1 d
C1 C 0.35750(12) 0.8256(3) 0.42643(19) 0.0138(4) Uani 1 1 d
C2 C 0.30066(12) 0.6501(4) 0.2649(2) 0.0153(4) Uani 1 1 d
H2C H 0.2953(13) 0.528(4) 0.220(2) 0.012(6) Uiso 1 1 d
C3 C 0.26391(12) 0.8305(3) 0.22429(19) 0.0137(4) Uani 1 1 d
C4 C 0.27991(12) 1.0092(4) 0.29263(19) 0.0156(4) Uani 1 1 d
H4 H 0.2570(14) 1.140(4) 0.271(2) 0.012(6) Uiso 1 1 d
C5 C 0.21167(12) 0.8340(3) 0.11496(19) 0.0148(4) Uani 1 1 d
C6 C 0.16417(13) 0.6683(3) 0.0842(2) 0.0170(4) Uani 1 1 d
C7 C 0.11370(13) 0.6739(4) -0.0155(2) 0.0190(5) Uani 1 1 d
C8 C 0.10705(13) 0.8465(4) -0.0901(2) 0.0193(5) Uani 1 1 d
C9 C 0.15449(12) 1.0123(4) -0.06140(19) 0.0169(4) Uani 1 1 d
C10 C 0.20547(12) 1.0033(4) 0.03746(19) 0.0163(4) Uani 1 1 d
C11 C -0.01676(15) 0.8712(5) -0.1676(3) 0.0301(6) Uani 1 1 d
H11A H -0.031(2) 0.769(7) -0.117(4) 0.052(11) Uiso 1 1 d
H11B H -0.0452(19) 0.870(5) -0.243(3) 0.041(9) Uiso 1 1 d
H11C H -0.022(2) 1.015(7) -0.131(4) 0.061(12) 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'
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 120.24(7) 1_565 .
N3 Ag1 O4 102.21(6) 1_565 4_586
N1 Ag1 O4 127.29(6) . 4_586
N3 Ag1 O2 122.58(6) 1_565 .
N1 Ag1 O2 77.82(6) . .
O4 Ag1 O2 105.61(6) 4_586 .
C8 O1 C11 114.47(19) . .
N4 O2 Ag1 102.27(13) . .
N4 O4 Ag1 108.09(13) . 4_585
C4 N1 C1 116.91(19) . .
C4 N1 Ag1 115.72(15) . .
C1 N1 Ag1 119.42(14) . .
C1 N2 H2A 119.4(18) . .
C1 N2 H2B 117(2) . .
H2A N2 H2B 123(3) . .
C2 N3 C1 117.12(19) . .
C2 N3 Ag1 118.08(15) . 1_545
C1 N3 Ag1 124.80(14) . 1_545
O2 N4 O3 120.76(18) . .
O2 N4 O4 119.96(18) . .
O3 N4 O4 119.27(18) . .
N2 C1 N1 117.5(2) . .
N2 C1 N3 118.6(2) . .
N1 C1 N3 123.9(2) . .
N3 C2 C3 123.1(2) . .
N3 C2 H2C 117.3(15) . .
C3 C2 H2C 119.6(16) . .
C2 C3 C4 115.5(2) . .
C2 C3 C5 122.6(2) . .
C4 C3 C5 121.94(19) . .
N1 C4 C3 123.3(2) . .
N1 C4 H4 115.9(16) . .
C3 C4 H4 120.8(16) . .
C10 C5 C6 115.3(2) . .
C10 C5 C3 122.6(2) . .
C6 C5 C3 122.1(2) . .
F1 C6 C7 117.2(2) . .
F1 C6 C5 120.5(2) . .
C7 C6 C5 122.3(2) . .
F2 C7 C6 118.8(2) . .
F2 C7 C8 119.7(2) . .
C6 C7 C8 121.6(2) . .
O1 C8 C7 122.6(2) . .
O1 C8 C9 120.5(2) . .
C7 C8 C9 116.9(2) . .
F3 C9 C10 119.0(2) . .
F3 C9 C8 120.09(19) . .
C10 C9 C8 120.9(2) . .
F4 C10 C9 116.6(2) . .
F4 C10 C5 120.36(19) . .
C9 C10 C5 123.0(2) . .
O1 C11 H11A 113(2) . .
O1 C11 H11B 107(2) . .
H11A C11 H11B 112(3) . .
O1 C11 H11C 106(2) . .
H11A C11 H11C 111(3) . .
H11B C11 H11C 108(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.3114(19) 1_565
Ag1 N1 2.3799(19) .
Ag1 O4 2.4281(18) 4_586
Ag1 O2 2.5533(18) .
F1 C6 1.347(3) .
F2 C7 1.346(3) .
F3 C9 1.343(3) .
F4 C10 1.346(3) .
O1 C8 1.367(3) .
O1 C11 1.443(3) .
O2 N4 1.247(2) .
O3 N4 1.253(2) .
O4 N4 1.271(2) .
O4 Ag1 2.4282(18) 4_585
N1 C4 1.332(3) .
N1 C1 1.359(3) .
N2 C1 1.329(3) .
N2 H2A 0.82(3) .
N2 H2B 0.78(3) .
N3 C2 1.331(3) .
N3 C1 1.362(3) .
N3 Ag1 2.3114(19) 1_545
C2 C3 1.392(3) .
C2 H2C 0.93(3) .
C3 C4 1.393(3) .
C3 C5 1.484(3) .
C4 H4 0.96(3) .
C5 C10 1.389(3) .
C5 C6 1.396(3) .
C6 C7 1.384(3) .
C7 C8 1.386(3) .
C8 C9 1.391(3) .
C9 C10 1.383(3) .
C11 H11A 0.93(4) .
C11 H11B 0.95(4) .
C11 H11C 1.02(4) .
