#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:47:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180196 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/92/7109283.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_7109283
loop_
_publ_author_name
'Andres Tasada'
'Francisca M. Alberti'
'Antonio Bauza'
'Miquel Barcelo-Oliver'
'Angel Garcia-Raso'
'Juan J. Fiol'
'Elies Molins'
'Amparo Caubet'
'Antonio Frontera'
_publ_section_title
;
 Metallomacrocycles as anion receptors: combining hydrogen bonding and ion
 pair based hosts formed from Ag(I) salts and flexible bis- and
 tris-pyrimidine ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              4944
_journal_paper_doi               10.1039/c3cc40772a
_journal_volume                  49
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C11 H14 Ag N6, B F4'
_chemical_formula_sum            'C11 H14 Ag B F4 N6'
_chemical_formula_weight         424.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-10-03T11:47:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.377(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.798(6)
_cell_length_b                   13.756(2)
_cell_length_c                   22.487(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      12.1
_cell_measurement_wavelength     0.71073
_cell_volume                     1481.6(19)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Giacovazzo et al, 2003)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.021225
_diffrn_orient_matrix_UB_12      0.061948
_diffrn_orient_matrix_UB_13      0.022563
_diffrn_orient_matrix_UB_21      0.019527
_diffrn_orient_matrix_UB_22      0.037913
_diffrn_orient_matrix_UB_23      -0.037461
_diffrn_orient_matrix_UB_31      -0.206775
_diffrn_orient_matrix_UB_32      -0.002843
_diffrn_orient_matrix_UB_33      -0.008511
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2674
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.74
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.6808
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0628P)²+1.1809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                2135
_reflns_number_total             2607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40772a.txt
_cod_data_source_block           pm101
_cod_database_code               7109283
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
Ag1 Ag 0.31971(8) 0.68271(3) 0.260057(15) 0.05168(17) Uani 1 1 d .
N1 N 0.4117(9) 0.6985(2) 0.16920(17) 0.0453(9) Uani 1 1 d .
N2 N 0.1285(9) 0.5698(3) 0.13927(17) 0.0506(9) Uani 1 1 d .
H2 H 0.1056 0.5608 0.1765 0.061 Uiso 1 1 calc R
N3 N 0.3471(9) 0.6519(3) 0.06659(17) 0.0487(9) Uani 1 1 d .
N10 N 0.0771(8) 0.2937(3) 0.14620(16) 0.0439(9) Uani 1 1 d .
H10 H 0.0301 0.3074 0.1816 0.053 Uiso 1 1 calc R
N11 N -0.2281(8) 0.1640(2) 0.14884(16) 0.0421(8) Uani 1 1 d .
N15 N 0.0356(9) 0.1955(3) 0.06386(17) 0.0478(9) Uani 1 1 d .
C2 C 0.2988(9) 0.6412(3) 0.12426(19) 0.0407(10) Uani 1 1 d .
C4 C 0.5284(12) 0.7216(4) 0.0540(2) 0.0570(13) Uani 1 1 d .
H4 H 0.5689 0.7306 0.0144 0.068 Uiso 1 1 calc R
C5 C 0.6584(12) 0.7807(4) 0.0964(3) 0.0632(14) Uani 1 1 d .
H5 H 0.7874 0.8276 0.0864 0.076 Uiso 1 1 calc R
C6 C 0.5895(11) 0.7675(3) 0.1539(2) 0.0528(11) Uani 1 1 d .
H6 H 0.669 0.808 0.1833 0.063 Uiso 1 1 calc R
C7 C -0.0206(10) 0.5062(3) 0.0968(2) 0.0516(11) Uani 1 1 d .
H7A H -0.0962 0.5451 0.0636 0.062 Uiso 1 1 calc R
H7B H -0.1766 0.4771 0.1158 0.062 Uiso 1 1 calc R
C8 C 0.1567(9) 0.4257(3) 0.07268(19) 0.0446(10) Uani 1 1 d .
H8A H 0.308 0.4549 0.0522 0.053 Uiso 1 1 calc R
H8B H 0.0432 0.3889 0.0435 0.053 Uiso 1 1 calc R
C9 C 0.2801(9) 0.3559(3) 0.1194(2) 0.0469(10) Uani 1 1 d .
H9A H 0.4165 0.3151 0.1013 0.056 Uiso 1 1 calc R
H9B H 0.3781 0.3933 0.1507 0.056 Uiso 1 1 calc R
C10 C -0.0409(8) 0.2162(3) 0.11873(18) 0.0370(9) Uani 1 1 d .
C12 C -0.3452(10) 0.0879(3) 0.1202(2) 0.0510(11) Uani 1 1 d .
H12 H -0.4753 0.0508 0.1392 0.061 Uiso 1 1 calc R
C13 C -0.2811(11) 0.0629(4) 0.0644(2) 0.0559(12) Uani 1 1 d .
H13 H -0.3651 0.01 0.0448 0.067 Uiso 1 1 calc R
C14 C -0.0881(11) 0.1187(4) 0.0382(2) 0.0569(12) Uani 1 1 d .
H14 H -0.0403 0.102 0 0.068 Uiso 1 1 calc R
B1 B -0.1282(10) 0.4590(4) 0.2734(2) 0.0429(11) Uani 1 1 d .
F1 F 0.1519(6) 0.4588(3) 0.26083(17) 0.0861(11) Uani 1 1 d .
F2 F -0.1544(7) 0.4429(3) 0.33257(13) 0.0754(9) Uani 1 1 d .
F3 F -0.2648(7) 0.3879(3) 0.24037(14) 0.0755(9) Uani 1 1 d .
F4 F -0.2294(7) 0.5476(2) 0.25729(17) 0.0852(11) 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 4 -9
2 2 -11
-1 0 -14
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_3
N1 Ag1 N11 178.91(13) 2
C6 N1 C2 116.7(4) .
C6 N1 Ag1 119.5(3) .
C2 N1 Ag1 123.8(3) .
C2 N2 C7 124.2(4) .
C4 N3 C2 115.8(4) .
C10 N10 C9 123.5(4) .
C12 N11 C10 116.4(4) .
C12 N11 Ag1 116.9(3) 2_545
C10 N11 Ag1 126.3(3) 2_545
C14 N15 C10 115.5(4) .
N2 C2 N3 118.0(4) .
N2 C2 N1 117.3(4) .
N3 C2 N1 124.7(4) .
N3 C4 C5 123.5(5) .
C6 C5 C4 116.9(5) .
N1 C6 C5 122.2(5) .
N2 C7 C8 114.2(4) .
C7 C8 C9 114.8(4) .
N10 C9 C8 114.5(4) .
N15 C10 N10 117.5(4) .
N15 C10 N11 124.8(4) .
N10 C10 N11 117.6(4) .
N11 C12 C13 122.3(5) .
C12 C13 C14 117.0(5) .
N15 C14 C13 123.9(4) .
F4 B1 F2 110.8(4) .
F4 B1 F3 110.1(4) .
F2 B1 F3 110.2(4) .
F4 B1 F1 106.4(4) .
F2 B1 F1 110.2(4) .
F3 B1 F1 109.0(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.126(4) .
Ag1 N11 2.136(4) 2
N1 C6 1.336(6) .
N1 C2 1.367(6) .
N2 C2 1.334(6) .
N2 C7 1.453(6) .
N3 C4 1.336(7) .
N3 C2 1.339(6) .
N10 C10 1.342(5) .
N10 C9 1.453(6) .
N11 C12 1.335(6) .
N11 C10 1.361(6) .
N11 Ag1 2.136(4) 2_545
N15 C14 1.327(6) .
N15 C10 1.338(6) .
C4 C5 1.375(8) .
C5 C6 1.365(7) .
C7 C8 1.516(6) .
C8 C9 1.518(6) .
C12 C13 1.354(7) .
C13 C14 1.363(7) .
B1 F4 1.354(6) .
B1 F2 1.362(6) .
B1 F3 1.370(6) .
B1 F1 1.390(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2 F1 0.86 2.36 3.127(5) 149
N2 H2 F4 0.86 2.5 3.259(6) 147.4
N10 H10 F3 0.86 2.28 3.044(5) 148
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C7 N2 C2 N3 -3.7(6) .
C7 N2 C2 N1 176.3(4) .
C4 N3 C2 N2 -177.2(4) .
C4 N3 C2 N1 2.8(6) .
C6 N1 C2 N2 177.7(4) .
Ag1 N1 C2 N2 -2.2(5) .
C6 N1 C2 N3 -2.3(6) .
Ag1 N1 C2 N3 177.8(3) .
C2 N3 C4 C5 -0.8(7) .
N3 C4 C5 C6 -1.7(8) .
C2 N1 C6 C5 -0.4(7) .
Ag1 N1 C6 C5 179.5(4) .
C4 C5 C6 N1 2.3(8) .
C2 N2 C7 C8 78.7(6) .
N2 C7 C8 C9 60.8(5) .
C10 N10 C9 C8 76.1(5) .
C7 C8 C9 N10 69.0(5) .
C14 N15 C10 N10 -179.4(4) .
C14 N15 C10 N11 1.1(6) .
C9 N10 C10 N15 0.4(6) .
C9 N10 C10 N11 179.9(4) .
C12 N11 C10 N15 -1.3(6) .
Ag1 N11 C10 N15 171.8(3) 2_545
C12 N11 C10 N10 179.2(4) .
Ag1 N11 C10 N10 -7.7(5) 2_545
C10 N11 C12 C13 0.5(6) .
Ag1 N11 C12 C13 -173.3(4) 2_545
N11 C12 C13 C14 0.5(7) .
C10 N15 C14 C13 0.0(7) .
C12 C13 C14 N15 -0.7(8) .
