#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205602.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_7205602
loop_
_publ_author_name
'Dobrzańska, Liliana'
_publ_section_title
;
 Anion directed supramolecular architectures of silver(i) complexes
 with 1,3-bis(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene and a
 reversible, solvent-induced structural change during a
 single-crystal-to-single-crystal transformation
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              2303
_journal_paper_doi               10.1039/c0ce00469c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C34 H40 Ag2 F12 N8 P2'
_chemical_formula_weight         1066.42
_chemical_name_common            work
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.737(2)
_cell_angle_beta                 102.777(2)
_cell_angle_gamma                102.993(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8539(14)
_cell_length_b                   9.3957(15)
_cell_length_c                   12.0520(19)
_cell_measurement_reflns_used    4103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.458
_cell_measurement_theta_min      2.237
_cell_volume                     947.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    "'Mercury (Macrae, 2008)'"
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7536
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.7842
_exptl_absorpt_correction_T_min  0.7347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.683
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0550
_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)+(0.0829P)²+1.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                3372
_reflns_number_total             3825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00469c.txt
_cod_data_source_block           2a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.20158(4) 0.94390(4) 0.67229(3) 0.02328(16) Uani 1 1 d . . .
N1 N -0.0228(5) 0.8452(5) 0.6437(4) 0.0260(10) Uani 1 1 d . . .
C2 C 0.0791(6) 0.7960(6) 0.7206(4) 0.0224(10) Uani 1 1 d . . .
H2 H 0.0926 0.8121 0.8010 0.027 Uiso 1 1 calc R . .
N3 N 0.1603(5) 0.7207(5) 0.6699(4) 0.0214(9) Uani 1 1 d . . .
C4 C 0.1100(7) 0.7226(7) 0.5549(5) 0.0304(12) Uani 1 1 d . . .
H4 H 0.1473 0.6783 0.4972 0.036 Uiso 1 1 calc R . .
C5 C -0.0032(7) 0.7998(7) 0.5389(5) 0.0349(14) Uani 1 1 d . . .
H5 H -0.0599 0.8194 0.4669 0.042 Uiso 1 1 calc R . .
C6 C 0.2918(6) 0.6554(6) 0.7247(4) 0.0241(11) Uani 1 1 d . . .
H6A H 0.3948 0.7266 0.7299 0.029 Uiso 1 1 calc R . .
H6B H 0.2894 0.5668 0.6759 0.029 Uiso 1 1 calc R . .
C7 C 0.2826(6) 0.6138(5) 0.8425(4) 0.0198(10) Uani 1 1 d . . .
C8 C 0.1690(6) 0.4899(6) 0.8547(4) 0.0223(10) Uani 1 1 d . . .
C9 C 0.1682(6) 0.4479(6) 0.9627(4) 0.0223(10) Uani 1 1 d . . .
H9 H 0.0867 0.3673 0.9717 0.027 Uiso 1 1 calc R . .
C10 C 0.2824(6) 0.5195(6) 1.0582(4) 0.0210(10) Uani 1 1 d . . .
C11 C 0.4006(6) 0.6398(6) 1.0457(4) 0.0214(10) Uani 1 1 d . . .
C12 C 0.3970(6) 0.6922(5) 0.9383(4) 0.0196(10) Uani 1 1 d . . .
C13 C 0.5134(7) 0.8295(6) 0.9254(5) 0.0283(12) Uani 1 1 d . . .
H13C H 0.6030 0.8036 0.9007 0.042 Uiso 1 1 calc R . .
H13B H 0.5532 0.8905 0.9989 0.042 Uiso 1 1 calc R . .
H13A H 0.4603 0.8841 0.8680 0.042 Uiso 1 1 calc R . .
C14 C 0.0487(7) 0.3997(6) 0.7519(5) 0.0302(12) Uani 1 1 d . . .
H14B H 0.1048 0.3565 0.7028 0.045 Uiso 1 1 calc R . .
H14A H -0.0117 0.4630 0.7087 0.045 Uiso 1 1 calc R . .
H14C H -0.0248 0.3212 0.7779 0.045 Uiso 1 1 calc R . .
C15 C 0.2790(7) 0.4646(6) 1.1731(4) 0.0280(12) Uani 1 1 d . . .
H15B H 0.2904 0.5474 1.2294 0.042 Uiso 1 1 calc R . .
H15A H 0.3671 0.4171 1.1969 0.042 Uiso 1 1 calc R . .
H15C H 0.1773 0.3936 1.1677 0.042 Uiso 1 1 calc R . .
C16 C 0.5368(6) 0.7066(5) 1.1469(4) 0.0212(10) Uani 1 1 d . . .
H16A H 0.5615 0.6278 1.1943 0.025 Uiso 1 1 calc R . .
H16B H 0.6325 0.7493 1.1188 0.025 Uiso 1 1 calc R . .
N17 N 0.5045(5) 0.8215(4) 1.2192(4) 0.0185(8) Uani 1 1 d . . .
C18 C 0.3657(6) 0.8532(6) 1.2181(4) 0.0218(10) Uani 1 1 d . . .
H18 H 0.2686 0.8085 1.1642 0.026 Uiso 1 1 calc R . .
N19 N 0.3800(5) 0.9548(5) 1.3012(4) 0.0225(9) Uani 1 1 d . . .
C20 C 0.5376(6) 0.9911(6) 1.3581(4) 0.0231(11) Uani 1 1 d . . .
H20 H 0.5836 1.0630 1.4220 0.028 Uiso 1 1 calc R . .
C21 C 0.6170(6) 0.9096(6) 1.3097(4) 0.0232(11) Uani 1 1 d . . .
H21 H 0.7274 0.9118 1.3326 0.028 Uiso 1 1 calc R . .
P22 P 0.0000 1.0000 1.0000 0.0209(4) Uani 1 2 d S . .
F23 F 0.1272(4) 0.9049(4) 1.0030(3) 0.0433(9) Uani 1 1 d . . .
F24 F 0.1224(4) 1.1199(4) 1.0954(3) 0.0316(7) Uani 1 1 d . . .
F25 F 0.0625(5) 1.0858(4) 0.9020(3) 0.0416(9) Uani 1 1 d . . .
P26 P 0.5000 0.5000 0.5000 0.0220(4) Uani 1 2 d S . .
F27 F 0.6655(4) 0.4589(4) 0.5492(3) 0.0336(8) Uani 1 1 d . . .
F28 F 0.4259(4) 0.4143(3) 0.5947(3) 0.0285(7) Uani 1 1 d . . .
F29 F 0.4424(4) 0.3518(4) 0.4143(3) 0.0324(7) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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 N19 179.03(17) . 2_577 ?
C2 N1 C5 106.1(4) . . ?
C2 N1 Ag1 127.3(4) . . ?
C5 N1 Ag1 126.0(4) . . ?
N1 C2 N3 110.7(4) . . ?
N1 C2 H2 124.7 . . ?
N3 C2 H2 124.7 . . ?
C2 N3 C4 107.8(4) . . ?
C2 N3 C6 127.9(4) . . ?
C4 N3 C6 124.1(4) . . ?
C5 C4 N3 106.6(5) . . ?
C5 C4 H4 126.7 . . ?
N3 C4 H4 126.7 . . ?
C4 C5 N1 108.8(5) . . ?
C4 C5 H5 125.6 . . ?
N1 C5 H5 125.6 . . ?
N3 C6 C7 113.1(4) . . ?
N3 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
N3 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C12 120.5(5) . . ?
C8 C7 C6 119.6(5) . . ?
C12 C7 C6 119.7(5) . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 C14 119.6(5) . . ?
C7 C8 C14 121.5(5) . . ?
C8 C9 C10 121.9(5) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 C15 119.4(5) . . ?
C11 C10 C15 121.4(5) . . ?
C10 C11 C12 120.1(5) . . ?
C10 C11 C16 119.3(5) . . ?
C12 C11 C16 120.5(5) . . ?
C7 C12 C11 119.0(5) . . ?
C7 C12 C13 120.2(5) . . ?
C11 C12 C13 120.8(5) . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
N17 C16 C11 113.9(4) . . ?
N17 C16 H16A 108.8 . . ?
C11 C16 H16A 108.8 . . ?
N17 C16 H16B 108.8 . . ?
C11 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C18 N17 C21 107.2(4) . . ?
C18 N17 C16 128.1(4) . . ?
C21 N17 C16 124.5(4) . . ?
N19 C18 N17 111.2(4) . . ?
N19 C18 H18 124.4 . . ?
N17 C18 H18 124.4 . . ?
C18 N19 C20 106.2(4) . . ?
C18 N19 Ag1 126.1(4) . 2_577 ?
C20 N19 Ag1 127.3(4) . 2_577 ?
C21 C20 N19 109.6(5) . . ?
C21 C20 H20 125.2 . . ?
N19 C20 H20 125.2 . . ?
C20 C21 N17 105.8(4) . . ?
C20 C21 H21 127.1 . . ?
N17 C21 H21 127.1 . . ?
F23 P22 F23 180.000(3) . 2_577 ?
F23 P22 F25 89.8(2) . . ?
F23 P22 F25 90.2(2) 2_577 . ?
F23 P22 F25 90.2(2) . 2_577 ?
F23 P22 F25 89.8(2) 2_577 2_577 ?
F25 P22 F25 180.000(2) . 2_577 ?
F23 P22 F24 88.64(18) . 2_577 ?
F23 P22 F24 91.36(18) 2_577 2_577 ?
F25 P22 F24 89.42(18) . 2_577 ?
F25 P22 F24 90.58(18) 2_577 2_577 ?
F23 P22 F24 91.36(18) . . ?
F23 P22 F24 88.64(18) 2_577 . ?
F25 P22 F24 90.58(18) . . ?
F25 P22 F24 89.42(18) 2_577 . ?
F24 P22 F24 180.000(1) 2_577 . ?
F27 P26 F27 180.000(1) . 2_666 ?
F27 P26 F28 89.90(16) . 2_666 ?
F27 P26 F28 90.10(16) 2_666 2_666 ?
F27 P26 F28 90.10(16) . . ?
F27 P26 F28 89.90(16) 2_666 . ?
F28 P26 F28 180.000(1) 2_666 . ?
F27 P26 F29 90.32(18) . 2_666 ?
F27 P26 F29 89.68(18) 2_666 2_666 ?
F28 P26 F29 90.12(16) 2_666 2_666 ?
F28 P26 F29 89.88(16) . 2_666 ?
F27 P26 F29 89.68(18) . . ?
F27 P26 F29 90.32(18) 2_666 . ?
F28 P26 F29 89.88(16) 2_666 . ?
F28 P26 F29 90.12(16) . . ?
F29 P26 F29 180.00(15) 2_666 . ?
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 2.086(4) . ?
Ag1 N19 2.091(4) 2_577 ?
N1 C2 1.321(7) . ?
N1 C5 1.374(7) . ?
C2 N3 1.331(6) . ?
C2 H2 0.9500 . ?
N3 C4 1.362(7) . ?
N3 C6 1.479(6) . ?
C4 C5 1.350(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.505(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.394(7) . ?
C7 C12 1.402(7) . ?
C8 C9 1.380(7) . ?
C8 C14 1.516(7) . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(7) . ?
C10 C15 1.504(7) . ?
C11 C12 1.404(7) . ?
C11 C16 1.507(7) . ?
C12 C13 1.497(7) . ?
C13 H13C 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N17 1.471(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N17 C18 1.326(6) . ?
N17 C21 1.389(6) . ?
C18 N19 1.315(7) . ?
C18 H18 0.9500 . ?
N19 C20 1.369(6) . ?
N19 Ag1 2.091(4) 2_577 ?
C20 C21 1.343(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P22 F23 1.583(3) . ?
P22 F23 1.583(3) 2_577 ?
P22 F25 1.590(3) . ?
P22 F25 1.590(3) 2_577 ?
P22 F24 1.594(3) 2_577 ?
P22 F24 1.594(3) . ?
P26 F27 1.594(3) . ?
P26 F27 1.594(3) 2_666 ?
P26 F28 1.601(3) 2_666 ?
P26 F28 1.601(3) . ?
P26 F29 1.605(3) 2_666 ?
P26 F29 1.605(3) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 N3 -0.8(6) . . . . ?
Ag1 N1 C2 N3 170.8(4) . . . . ?
N1 C2 N3 C4 0.7(6) . . . . ?
N1 C2 N3 C6 176.0(5) . . . . ?
C2 N3 C4 C5 -0.4(7) . . . . ?
C6 N3 C4 C5 -175.8(5) . . . . ?
N3 C4 C5 N1 -0.1(7) . . . . ?
C2 N1 C5 C4 0.5(7) . . . . ?
Ag1 N1 C5 C4 -171.2(4) . . . . ?
C2 N3 C6 C7 28.2(8) . . . . ?
C4 N3 C6 C7 -157.3(5) . . . . ?
N3 C6 C7 C8 74.3(6) . . . . ?
N3 C6 C7 C12 -111.1(5) . . . . ?
C12 C7 C8 C9 1.6(7) . . . . ?
C6 C7 C8 C9 176.1(4) . . . . ?
C12 C7 C8 C14 -177.4(4) . . . . ?
C6 C7 C8 C14 -2.9(7) . . . . ?
C7 C8 C9 C10 -4.0(7) . . . . ?
C14 C8 C9 C10 175.0(5) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C8 C9 C10 C15 -177.6(5) . . . . ?
C9 C10 C11 C12 3.8(7) . . . . ?
C15 C10 C11 C12 -177.4(4) . . . . ?
C9 C10 C11 C16 -172.5(4) . . . . ?
C15 C10 C11 C16 6.3(7) . . . . ?
C8 C7 C12 C11 3.3(7) . . . . ?
C6 C7 C12 C11 -171.1(4) . . . . ?
C8 C7 C12 C13 -176.9(5) . . . . ?
C6 C7 C12 C13 8.6(7) . . . . ?
C10 C11 C12 C7 -6.1(7) . . . . ?
C16 C11 C12 C7 170.2(4) . . . . ?
C10 C11 C12 C13 174.2(4) . . . . ?
C16 C11 C12 C13 -9.5(7) . . . . ?
C10 C11 C16 N17 -88.3(5) . . . . ?
C12 C11 C16 N17 95.4(5) . . . . ?
C11 C16 N17 C18 13.1(7) . . . . ?
C11 C16 N17 C21 -172.7(4) . . . . ?
C21 N17 C18 N19 -0.2(6) . . . . ?
C16 N17 C18 N19 174.7(5) . . . . ?
N17 C18 N19 C20 0.7(6) . . . . ?
N17 C18 N19 Ag1 174.3(3) . . . 2_577 ?
C18 N19 C20 C21 -0.8(6) . . . . ?
Ag1 N19 C20 C21 -174.3(3) 2_577 . . . ?
N19 C20 C21 N17 0.7(6) . . . . ?
C18 N17 C21 C20 -0.3(5) . . . . ?
C16 N17 C21 C20 -175.5(4) . . . . ?
