#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:19:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180333 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/02/7200252.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_7200252
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         '(C14 H11 N3)2 Ag, B F4'
_chemical_formula_sum            'C28 H22 Ag B F4 N6'
_chemical_formula_weight         637.20
_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                 97.6513(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8540(5)
_cell_length_b                   13.3354(3)
_cell_length_c                   10.1094(3)
_cell_measurement_reflns_used    32870
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2519.13(12)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.062
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41367
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0378
_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)+(0.0272P)²+2.6406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                4191
_reflns_number_total             5751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811297e.txt
_cod_data_source_block           compound5+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      'P 21/c'
_cod_database_code               7200252
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.476590(12) 0.371674(19) 0.01612(2) 0.03601(8) Uani 1 1 d . . .
N1 N 0.54378(11) 0.36731(18) 0.2080(2) 0.0264(5) Uani 1 1 d . . .
N2 N 0.44421(12) 0.36513(18) 0.3214(2) 0.0312(5) Uani 1 1 d . . .
H2A H 0.4251 0.3573 0.3956 0.037 Uiso 1 1 calc R . .
H2B H 0.4167 0.3791 0.2463 0.037 Uiso 1 1 calc R . .
N3 N 0.55334(13) 0.3345(2) 0.4418(2) 0.0336(6) Uani 1 1 d . . .
N4 N 0.40470(12) 0.36742(18) -0.1697(2) 0.0275(5) Uani 1 1 d . . .
N5 N 0.49763(12) 0.37364(19) -0.2981(2) 0.0341(6) Uani 1 1 d . . .
H5A H 0.5139 0.3671 -0.3752 0.041 Uiso 1 1 calc R . .
H5B H 0.5271 0.3895 -0.2261 0.041 Uiso 1 1 calc R . .
N6 N 0.38625(12) 0.33521(19) -0.4049(2) 0.0312(5) Uani 1 1 d . . .
C1 C 0.51494(14) 0.3559(2) 0.3229(3) 0.0262(6) Uani 1 1 d . . .
C2 C 0.62390(15) 0.3278(2) 0.4452(3) 0.0348(7) Uani 1 1 d . . .
H2 H 0.6515 0.3121 0.5282 0.042 Uiso 1 1 calc R . .
C3 C 0.65984(15) 0.3420(2) 0.3357(3) 0.0286(6) Uani 1 1 d . . .
C4 C 0.61579(14) 0.3615(2) 0.2173(3) 0.0282(6) Uani 1 1 d . . .
H4 H 0.6374 0.3712 0.1386 0.034 Uiso 1 1 calc R . .
C5 C 0.73915(14) 0.3319(2) 0.3440(3) 0.0295(6) Uani 1 1 d . . .
C6 C 0.78619(15) 0.3932(2) 0.4324(3) 0.0302(6) Uani 1 1 d . . .
C7 C 0.76224(17) 0.4681(2) 0.5151(3) 0.0366(7) Uani 1 1 d . . .
H7 H 0.7123 0.4779 0.5147 0.044 Uiso 1 1 calc R . .
C8 C 0.80933(18) 0.5269(3) 0.5956(3) 0.0462(8) Uani 1 1 d . . .
H8 H 0.7919 0.5762 0.6511 0.055 Uiso 1 1 calc R . .
C9 C 0.88362(19) 0.5145(3) 0.5964(4) 0.0492(9) Uani 1 1 d . . .
H9 H 0.9162 0.5567 0.6504 0.059 Uiso 1 1 calc R . .
C10 C 0.90878(17) 0.4423(3) 0.5199(3) 0.0433(8) Uani 1 1 d . . .
H10 H 0.9590 0.4340 0.5221 0.052 Uiso 1 1 calc R . .
C11 C 0.86157(15) 0.3795(2) 0.4372(3) 0.0338(6) Uani 1 1 d . . .
C12 C 0.88782(16) 0.3035(3) 0.3587(3) 0.0422(8) Uani 1 1 d . . .
H12 H 0.9379 0.2927 0.3639 0.051 Uiso 1 1 calc R . .
C13 C 0.84182(17) 0.2461(3) 0.2760(3) 0.0442(8) Uani 1 1 d . . .
H13 H 0.8599 0.1954 0.2236 0.053 Uiso 1 1 calc R . .
C14 C 0.76749(16) 0.2613(2) 0.2674(3) 0.0371(7) Uani 1 1 d . . .
H14 H 0.7362 0.2216 0.2072 0.045 Uiso 1 1 calc R . .
C15 C 0.42854(14) 0.3596(2) -0.2902(3) 0.0273(6) Uani 1 1 d . . .
C16 C 0.31765(15) 0.3222(2) -0.3973(3) 0.0334(7) Uani 1 1 d . . .
H16 H 0.2875 0.3051 -0.4770 0.040 Uiso 1 1 calc R . .
C17 C 0.28598(15) 0.3318(2) -0.2810(3) 0.0311(6) Uani 1 1 d . . .
C18 C 0.33348(15) 0.3544(2) -0.1681(3) 0.0304(6) Uani 1 1 d . . .
H18 H 0.3152 0.3611 -0.0854 0.037 Uiso 1 1 calc R . .
C19 C 0.20750(16) 0.3135(2) -0.2858(3) 0.0344(7) Uani 1 1 d . . .
C20 C 0.17793(17) 0.2308(2) -0.3549(3) 0.0384(7) Uani 1 1 d . . .
H20 H 0.2089 0.1860 -0.3927 0.046 Uiso 1 1 calc R . .
C21 C 0.10462(18) 0.2100(3) -0.3718(3) 0.0487(9) Uani 1 1 d . . .
H21 H 0.0862 0.1530 -0.4212 0.058 Uiso 1 1 calc R . .
C22 C 0.05921(18) 0.2742(3) -0.3150(3) 0.0488(9) Uani 1 1 d . . .
H22 H 0.0093 0.2607 -0.3251 0.059 Uiso 1 1 calc R . .
C23 C 0.08651(15) 0.3595(3) -0.2425(3) 0.0373(7) Uani 1 1 d . . .
C24 C 0.04116(17) 0.4263(3) -0.1845(3) 0.0483(9) Uani 1 1 d . . .
H24 H -0.0087 0.4128 -0.1940 0.058 Uiso 1 1 calc R . .
C25 C 0.06656(18) 0.5085(3) -0.1162(4) 0.0516(9) Uani 1 1 d . . .
H25 H 0.0347 0.5522 -0.0789 0.062 Uiso 1 1 calc R . .
C26 C 0.14011(18) 0.5292(3) -0.1003(3) 0.0465(8) Uani 1 1 d . . .
H26 H 0.1578 0.5866 -0.0511 0.056 Uiso 1 1 calc R . .
C27 C 0.18675(16) 0.4680(2) -0.1546(3) 0.0356(7) Uani 1 1 d . . .
H27 H 0.2362 0.4844 -0.1445 0.043 Uiso 1 1 calc R . .
C28 C 0.16184(15) 0.3798(2) -0.2263(3) 0.0351(7) Uani 1 1 d . . .
B1 B 0.66122(19) 0.4606(3) -0.1318(4) 0.0377(8) Uani 1 1 d . . .
F1 F 0.59632(10) 0.45573(15) -0.08076(17) 0.0468(5) Uani 1 1 d . . .
F2 F 0.71008(11) 0.40472(16) -0.0507(2) 0.0587(6) Uani 1 1 d . . .
F3 F 0.65077(10) 0.42429(17) -0.26114(18) 0.0519(5) Uani 1 1 d . . .
F4 F 0.68018(11) 0.56125(16) -0.1322(2) 0.0566(5) 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'
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'
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
N4 Ag1 N1 175.72(8) . . ?
C4 N1 C1 116.7(2) . . ?
C4 N1 Ag1 121.65(17) . . ?
C1 N1 Ag1 121.05(17) . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C2 N3 C1 117.0(2) . . ?
C18 N4 C15 116.6(2) . . ?
C18 N4 Ag1 119.92(17) . . ?
C15 N4 Ag1 122.45(18) . . ?
C15 N5 H5A 120.0 . . ?
C15 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C16 N6 C15 116.9(2) . . ?
N2 C1 N3 116.4(2) . . ?
N2 C1 N1 119.6(2) . . ?
N3 C1 N1 124.0(2) . . ?
N3 C2 C3 124.4(3) . . ?
N3 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
C2 C3 C4 114.5(3) . . ?
C2 C3 C5 122.3(3) . . ?
C4 C3 C5 123.1(2) . . ?
N1 C4 C3 123.5(2) . . ?
N1 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C14 C5 C6 119.3(3) . . ?
C14 C5 C3 119.5(3) . . ?
C6 C5 C3 121.1(3) . . ?
C7 C6 C11 117.7(3) . . ?
C7 C6 C5 123.6(3) . . ?
C11 C6 C5 118.7(3) . . ?
C8 C7 C6 121.5(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 120.1(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 C6 119.3(3) . . ?
C12 C11 C6 119.6(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C5 C14 C13 121.6(3) . . ?
C5 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
N5 C15 N6 116.9(2) . . ?
N5 C15 N4 119.2(2) . . ?
N6 C15 N4 123.9(2) . . ?
N6 C16 C17 124.8(3) . . ?
N6 C16 H16 117.6 . . ?
C17 C16 H16 117.6 . . ?
C18 C17 C16 114.3(3) . . ?
C18 C17 C19 126.2(3) . . ?
C16 C17 C19 119.4(3) . . ?
N4 C18 C17 123.3(2) . . ?
N4 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C20 C19 C28 118.9(3) . . ?
C20 C19 C17 118.5(3) . . ?
C28 C19 C17 122.5(3) . . ?
C19 C20 C21 123.1(3) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 C28 119.8(3) . . ?
C24 C23 C28 118.6(3) . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C19 C28 C27 123.4(3) . . ?
C19 C28 C23 118.8(3) . . ?
C27 C28 C23 117.8(3) . . ?
F2 B1 F3 112.0(3) . . ?
F2 B1 F4 112.0(3) . . ?
F3 B1 F4 109.9(3) . . ?
F2 B1 F1 107.9(3) . . ?
F3 B1 F1 108.2(3) . . ?
F4 B1 F1 106.6(3) . . ?
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 N4 2.166(2) . ?
Ag1 N1 2.172(2) . ?
N1 C4 1.351(3) . ?
N1 C1 1.354(3) . ?
N2 C1 1.337(3) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N3 C2 1.329(4) . ?
N3 C1 1.349(3) . ?
N4 C18 1.356(3) . ?
N4 C15 1.357(3) . ?
N5 C15 1.329(3) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 C16 1.317(4) . ?
N6 C15 1.356(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 C5 1.493(4) . ?
C4 H4 0.9500 . ?
C5 C14 1.372(4) . ?
C5 C6 1.429(4) . ?
C6 C7 1.415(4) . ?
C6 C11 1.427(4) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.359(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.413(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(4) . ?
C12 C13 1.358(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 C19 1.494(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 C28 1.421(4) . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.413(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(5) . ?
C23 C28 1.433(4) . ?
C24 C25 1.350(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.367(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.429(4) . ?
C27 H27 0.9500 . ?
B1 F2 1.369(4) . ?
B1 F3 1.384(4) . ?
B1 F4 1.389(4) . ?
B1 F1 1.391(4) . ?
