#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:19:56 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200251.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_7200251
loop_
_publ_author_name
'Stoll, Ion'
'Brodbeck, Ralf'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mattay, Jochen'
_publ_section_title
;
 Controlling the self assembly of arene functionalised
 2-aminopyrimidines by arene-perfluoroarene interaction and by
 silver(I) complex formation
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              306
_journal_paper_doi               10.1039/b811297e
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '(C10 H9 N3)2 Ag, B F4, O1.43'
_chemical_formula_sum            'C20 H18 Ag B F4 N6 O1.43'
_chemical_formula_weight         560.04
_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                 92.8670(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.49100(10)
_cell_length_b                   19.1270(4)
_cell_length_c                   15.8200(4)
_cell_measurement_reflns_used    10787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2263.86(8)
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19690
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.7636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0328
_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)+(0.0397P)²+7.1068P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2239
_reflns_number_total             2606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811297e.txt
_cod_data_source_block           compound4+AgBF4
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7200251
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.0000 0.0000 0.0000 0.02500(10) Uani 1 2 d S . .
N1 N 0.8678(3) 0.07958(10) 0.07337(12) 0.0214(4) Uani 1 1 d . . .
N2 N 0.8540(3) 0.15931(12) -0.03789(14) 0.0337(5) Uani 1 1 d . . .
H2A H 0.8269 0.2010 -0.0582 0.040 Uiso 1 1 calc R . .
H2B H 0.8998 0.1276 -0.0708 0.040 Uiso 1 1 calc R . .
N3 N 0.7553(3) 0.19563(11) 0.08885(13) 0.0258(4) Uani 1 1 d . . .
C1 C 0.8258(3) 0.14420(13) 0.04257(15) 0.0234(5) Uani 1 1 d . . .
C2 C 0.7257(3) 0.18132(13) 0.16866(16) 0.0255(5) Uani 1 1 d . . .
H2 H 0.6742 0.2169 0.2016 0.031 Uiso 1 1 calc R . .
C3 C 0.7653(3) 0.11725(13) 0.20766(15) 0.0216(5) Uani 1 1 d . . .
C4 C 0.8368(3) 0.06751(12) 0.15515(15) 0.0213(5) Uani 1 1 d . . .
H4 H 0.8652 0.0227 0.1781 0.026 Uiso 1 1 calc R . .
C5 C 0.7299(3) 0.10457(13) 0.29748(15) 0.0234(5) Uani 1 1 d . . .
C6 C 0.7404(4) 0.15976(14) 0.35578(16) 0.0291(5) Uani 1 1 d . . .
H6 H 0.7729 0.2051 0.3376 0.035 Uiso 1 1 calc R . .
C7 C 0.7037(4) 0.14867(16) 0.44002(17) 0.0346(6) Uani 1 1 d . . .
H7 H 0.7090 0.1867 0.4787 0.042 Uiso 1 1 calc R . .
C8 C 0.6597(4) 0.08278(17) 0.46790(18) 0.0363(7) Uani 1 1 d . . .
H8 H 0.6364 0.0752 0.5257 0.044 Uiso 1 1 calc R . .
C9 C 0.6498(4) 0.02774(17) 0.41072(18) 0.0330(6) Uani 1 1 d . . .
H9 H 0.6196 -0.0177 0.4296 0.040 Uiso 1 1 calc R . .
C10 C 0.6837(3) 0.03843(14) 0.32590(16) 0.0269(5) Uani 1 1 d . . .
H10 H 0.6753 0.0004 0.2873 0.032 Uiso 1 1 calc R . .
F1 F 1.0066(4) -0.08637(10) 0.32059(15) 0.0829(10) Uani 1 1 d . . 1
F2 F 1.2329(8) -0.1455(5) 0.2528(4) 0.113(3) Uani 0.50 1 d P A 1
F3 F 1.0000 -0.18564(18) 0.2500 0.114(2) Uani 1 2 d S . 1
B1 B 1.0607(10) -0.1256(3) 0.2589(5) 0.0394(17) Uani 0.50 1 d P . 1
O1 O 1.4024(15) -0.1156(6) 0.3194(7) 0.087(5) Uiso 0.363(13) 1 d P B 2
O2 O 1.5031(18) -0.1528(7) 0.2960(8) 0.101(6) Uiso 0.346(13) 1 d P . 3
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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
N1 Ag1 N1 180.0 . 5_755 ?
C4 N1 C1 116.9(2) . . ?
C4 N1 Ag1 119.77(16) . . ?
C1 N1 Ag1 123.14(16) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C2 N3 C1 117.1(2) . . ?
N2 C1 N3 116.4(2) . . ?
N2 C1 N1 119.6(2) . . ?
N3 C1 N1 123.9(2) . . ?
N3 C2 C3 124.2(2) . . ?
N3 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C4 C3 C2 114.6(2) . . ?
C4 C3 C5 123.8(2) . . ?
C2 C3 C5 121.6(2) . . ?
N1 C4 C3 123.2(2) . . ?
N1 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C10 C5 C6 118.6(2) . . ?
C10 C5 C3 121.3(2) . . ?
C6 C5 C3 120.1(2) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.3(3) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
B1 F1 B1 37.6(6) . 2_755 ?
B1 F3 B1 44.5(7) . 2_755 ?
B1 B1 F3 67.8(4) 2_755 . ?
B1 B1 F1 83.9(7) 2_755 . ?
F3 B1 F1 119.3(5) . . ?
B1 B1 F2 153.0(10) 2_755 . ?
F3 B1 F2 94.4(6) . . ?
F1 B1 F2 123.1(7) . . ?
B1 B1 F1 58.5(7) 2_755 2_755 ?
F3 B1 F1 104.9(5) . 2_755 ?
F1 B1 F1 103.3(5) . 2_755 ?
F2 B1 F1 110.9(5) . 2_755 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.182(2) . ?
Ag1 N1 2.182(2) 5_755 ?
N1 C4 1.346(3) . ?
N1 C1 1.360(3) . ?
N2 C1 1.332(3) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 C2 1.321(3) . ?
N3 C1 1.350(3) . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C5 1.478(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.392(4) . ?
C5 C6 1.401(4) . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
F1 B1 1.311(8) . ?
F1 B1 1.529(8) 2_755 ?
F2 B1 1.353(9) . ?
F3 B1 1.241(7) . ?
F3 B1 1.241(7) 2_755 ?
B1 B1 0.939(15) 2_755 ?
B1 F1 1.528(8) 2_755 ?
O2 O2 1.45(2) 2_855 ?
