#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205601.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_7205601
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            'C38 H46 Ag2 F12 N10 P2'
_chemical_formula_weight         1148.53
_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                98.3800(10)
_cell_angle_beta                 101.4630(10)
_cell_angle_gamma                103.3970(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6970(5)
_cell_length_b                   9.7684(6)
_cell_length_c                   13.5891(8)
_cell_measurement_reflns_used    8259
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.298
_cell_measurement_theta_min      2.188
_cell_volume                     1078.16(11)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.925
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12477
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.7255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                4734
_reflns_number_total             4968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00469c.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205601
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 0.000334(17) 0.949206(16) 0.716973(11) 0.01841(6) Uani 1 1 d . . .
N1 N 0.1955(2) 0.85511(18) 0.73540(13) 0.0173(3) Uani 1 1 d . . .
C2 C 0.2382(2) 0.7830(2) 0.80724(16) 0.0170(4) Uani 1 1 d . . .
H2 H 0.1783 0.7588 0.8565 0.020 Uiso 1 1 calc R . .
N3 N 0.3773(2) 0.74889(18) 0.80082(13) 0.0155(3) Uani 1 1 d . . .
C4 C 0.4279(3) 0.8025(2) 0.72100(16) 0.0191(4) Uani 1 1 d . . .
H4 H 0.5226 0.7953 0.6982 0.023 Uiso 1 1 calc R . .
C5 C 0.3148(3) 0.8677(2) 0.68147(16) 0.0197(4) Uani 1 1 d . . .
H5 H 0.3175 0.9148 0.6252 0.024 Uiso 1 1 calc R . .
C6 C 0.4610(2) 0.6646(2) 0.86437(15) 0.0180(4) Uani 1 1 d . . .
H6A H 0.5749 0.7216 0.8956 0.022 Uiso 1 1 calc R . .
H6B H 0.4639 0.5762 0.8196 0.022 Uiso 1 1 calc R . .
C7 C 0.3807(2) 0.6231(2) 0.94853(15) 0.0156(4) Uani 1 1 d . . .
C8 C 0.2563(2) 0.4951(2) 0.92818(15) 0.0166(4) Uani 1 1 d . . .
C9 C 0.1918(2) 0.4521(2) 1.00816(16) 0.0176(4) Uani 1 1 d . . .
H9 H 0.1039 0.3678 0.9939 0.021 Uiso 1 1 calc R . .
C10 C 0.2527(2) 0.5292(2) 1.10845(15) 0.0163(4) Uani 1 1 d . . .
C11 C 0.3763(2) 0.6574(2) 1.12836(15) 0.0152(4) Uani 1 1 d . . .
C12 C 0.4359(2) 0.7081(2) 1.04791(15) 0.0154(4) Uani 1 1 d . . .
C13 C 0.5581(3) 0.8528(2) 1.06878(17) 0.0221(4) Uani 1 1 d . . .
H13C H 0.6672 0.8437 1.0972 0.033 Uiso 1 1 calc R . .
H13B H 0.5299 0.9208 1.1180 0.033 Uiso 1 1 calc R . .
H13A H 0.5566 0.8878 1.0047 0.033 Uiso 1 1 calc R . .
C14 C 0.1912(3) 0.4029(2) 0.82189(16) 0.0214(4) Uani 1 1 d . . .
H14B H 0.2748 0.3594 0.8031 0.032 Uiso 1 1 calc R . .
H14A H 0.1620 0.4624 0.7728 0.032 Uiso 1 1 calc R . .
H14C H 0.0944 0.3270 0.8207 0.032 Uiso 1 1 calc R . .
C15 C 0.1862(3) 0.4718(2) 1.19336(17) 0.0223(4) Uani 1 1 d . . .
H15C H 0.0951 0.3859 1.1638 0.033 Uiso 1 1 calc R . .
H15B H 0.1481 0.5453 1.2313 0.033 Uiso 1 1 calc R . .
H15A H 0.2722 0.4471 1.2401 0.033 Uiso 1 1 calc R . .
C16 C 0.4547(2) 0.7347(2) 1.23796(15) 0.0175(4) Uani 1 1 d . . .
H16A H 0.4749 0.6630 1.2798 0.021 Uiso 1 1 calc R . .
H16B H 0.5617 0.8000 1.2403 0.021 Uiso 1 1 calc R . .
N17 N 0.3580(2) 0.81888(18) 1.28450(13) 0.0158(3) Uani 1 1 d . . .
C18 C 0.2480(2) 0.8795(2) 1.23759(15) 0.0165(4) Uani 1 1 d . . .
H18 H 0.2132 0.8691 1.1654 0.020 Uiso 1 1 calc R . .
N19 N 0.1944(2) 0.95603(18) 1.30562(13) 0.0174(3) Uani 1 1 d . . .
C20 C 0.2764(3) 0.9444(2) 1.40057(16) 0.0215(4) Uani 1 1 d . . .
H20 H 0.2640 0.9886 1.4645 0.026 Uiso 1 1 calc R . .
C21 C 0.3776(3) 0.8599(2) 1.38845(15) 0.0199(4) Uani 1 1 d . . .
H21 H 0.4480 0.8341 1.4412 0.024 Uiso 1 1 calc R . .
P22 P 0.0000 1.0000 1.0000 0.01909(15) Uani 1 2 d S . .
F23 F 0.1369(2) 0.91802(18) 0.99258(12) 0.0397(4) Uani 1 1 d . . .
F24 F 0.1253(2) 1.11783(16) 1.09337(11) 0.0384(4) Uani 1 1 d . . .
F25 F 0.05802(16) 1.09487(14) 0.92078(10) 0.0254(3) Uani 1 1 d . . .
P26 P 0.5000 0.5000 0.5000 0.02086(16) Uani 1 2 d S . .
F27 F 0.65706(17) 0.44748(16) 0.54274(11) 0.0319(3) Uani 1 1 d . . .
F28 F 0.44808(17) 0.49365(15) 0.60696(10) 0.0284(3) Uani 1 1 d . . .
F29 F 0.39643(18) 0.33650(14) 0.45638(11) 0.0325(3) Uani 1 1 d . . .
N30 N 0.1588(2) 0.1352(2) 0.59389(15) 0.0272(4) Uani 1 1 d . . .
C31 C 0.1092(3) 0.2244(2) 0.56615(16) 0.0230(4) Uani 1 1 d . . .
C32 C 0.0458(3) 0.3393(3) 0.5312(2) 0.0312(5) Uani 1 1 d . . .
H32C H 0.0257 0.3248 0.4564 0.047 Uiso 1 1 calc R . .
H32A H 0.1255 0.4321 0.5622 0.047 Uiso 1 1 calc R . .
H32B H -0.0563 0.3382 0.5516 0.047 Uiso 1 1 calc R . .
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 178.40(6) . 2_577 ?
C2 N1 C5 105.80(17) . . ?
C2 N1 Ag1 127.20(14) . . ?
C5 N1 Ag1 126.73(13) . . ?
N1 C2 N3 110.85(18) . . ?
N1 C2 H2 124.6 . . ?
N3 C2 H2 124.6 . . ?
C2 N3 C4 107.71(16) . . ?
C2 N3 C6 127.26(17) . . ?
C4 N3 C6 125.00(16) . . ?
C5 C4 N3 106.01(17) . . ?
C5 C4 H4 127.0 . . ?
N3 C4 H4 127.0 . . ?
C4 C5 N1 109.64(18) . . ?
C4 C5 H5 125.2 . . ?
N1 C5 H5 125.2 . . ?
N3 C6 C7 113.52(16) . . ?
N3 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C12 120.12(18) . . ?
C8 C7 C6 119.48(18) . . ?
C12 C7 C6 120.31(18) . . ?
C9 C8 C7 119.06(18) . . ?
C9 C8 C14 119.37(18) . . ?
C7 C8 C14 121.57(18) . . ?
C10 C9 C8 121.72(18) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 118.97(18) . . ?
C9 C10 C15 119.43(18) . . ?
C11 C10 C15 121.59(18) . . ?
C10 C11 C12 120.36(18) . . ?
C10 C11 C16 119.43(18) . . ?
C12 C11 C16 120.02(18) . . ?
C11 C12 C7 119.45(18) . . ?
C11 C12 C13 119.88(18) . . ?
C7 C12 C13 120.67(18) . . ?
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 H15C 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
C10 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
N17 C16 C11 114.51(16) . . ?
N17 C16 H16A 108.6 . . ?
C11 C16 H16A 108.6 . . ?
N17 C16 H16B 108.6 . . ?
C11 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 N17 C21 107.50(16) . . ?
C18 N17 C16 128.21(17) . . ?
C21 N17 C16 124.06(16) . . ?
N19 C18 N17 110.89(17) . . ?
N19 C18 H18 124.6 . . ?
N17 C18 H18 124.6 . . ?
C18 N19 C20 105.93(17) . . ?
C18 N19 Ag1 129.68(14) . 2_577 ?
C20 N19 Ag1 123.70(14) . 2_577 ?
C21 C20 N19 109.35(18) . . ?
C21 C20 H20 125.3 . . ?
N19 C20 H20 125.3 . . ?
C20 C21 N17 106.33(18) . . ?
C20 C21 H21 126.8 . . ?
N17 C21 H21 126.8 . . ?
F23 P22 F23 180.000(1) 2_577 . ?
F23 P22 F25 90.94(7) 2_577 2_577 ?
F23 P22 F25 89.06(7) . 2_577 ?
F23 P22 F25 89.06(7) 2_577 . ?
F23 P22 F25 90.94(7) . . ?
F25 P22 F25 180.000(1) 2_577 . ?
F23 P22 F24 90.44(9) 2_577 . ?
F23 P22 F24 89.56(9) . . ?
F25 P22 F24 89.94(7) 2_577 . ?
F25 P22 F24 90.06(7) . . ?
F23 P22 F24 89.56(9) 2_577 2_577 ?
F23 P22 F24 90.44(9) . 2_577 ?
F25 P22 F24 90.06(7) 2_577 2_577 ?
F25 P22 F24 89.94(7) . 2_577 ?
F24 P22 F24 180.000(1) . 2_577 ?
F29 P26 F29 180.0 . 2_666 ?
F29 P26 F27 90.03(8) . . ?
F29 P26 F27 89.97(8) 2_666 . ?
F29 P26 F27 89.97(8) . 2_666 ?
F29 P26 F27 90.03(8) 2_666 2_666 ?
F27 P26 F27 180.000(1) . 2_666 ?
F29 P26 F28 89.91(7) . . ?
F29 P26 F28 90.09(7) 2_666 . ?
F27 P26 F28 90.07(7) . . ?
F27 P26 F28 89.93(7) 2_666 . ?
F29 P26 F28 90.09(7) . 2_666 ?
F29 P26 F28 89.91(7) 2_666 2_666 ?
F27 P26 F28 89.93(7) . 2_666 ?
F27 P26 F28 90.07(7) 2_666 2_666 ?
F28 P26 F28 180.0 . 2_666 ?
N30 C31 C32 179.6(2) . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
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 2.1000(17) . ?
Ag1 N19 2.1029(17) 2_577 ?
N1 C2 1.328(3) . ?
N1 C5 1.378(3) . ?
C2 N3 1.343(2) . ?
C2 H2 0.9500 . ?
N3 C4 1.375(3) . ?
N3 C6 1.479(2) . ?
C4 C5 1.357(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.510(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.402(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.392(3) . ?
C8 C14 1.509(3) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(3) . ?
C10 C15 1.511(3) . ?
C11 C12 1.405(3) . ?
C11 C16 1.511(3) . ?
C12 C13 1.508(3) . ?
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 H15C 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15A 0.9800 . ?
C16 N17 1.471(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N17 C18 1.343(2) . ?
N17 C21 1.376(3) . ?
C18 N19 1.327(2) . ?
C18 H18 0.9500 . ?
N19 C20 1.379(3) . ?
N19 Ag1 2.1029(17) 2_577 ?
C20 C21 1.355(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P22 F23 1.5923(14) 2_577 ?
P22 F23 1.5923(14) . ?
P22 F25 1.6007(12) 2_577 ?
P22 F25 1.6007(12) . ?
P22 F24 1.6019(14) . ?
P22 F24 1.6019(14) 2_577 ?
P26 F29 1.5996(13) . ?
P26 F29 1.5996(13) 2_666 ?
P26 F27 1.6008(13) . ?
P26 F27 1.6008(13) 2_666 ?
P26 F28 1.6107(13) . ?
P26 F28 1.6107(13) 2_666 ?
N30 C31 1.137(3) . ?
C31 C32 1.459(3) . ?
C32 H32C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
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 -0.4(2) . . . . ?
Ag1 N1 C2 N3 -174.68(13) . . . . ?
N1 C2 N3 C4 0.4(2) . . . . ?
N1 C2 N3 C6 -177.58(18) . . . . ?
C2 N3 C4 C5 -0.2(2) . . . . ?
C6 N3 C4 C5 177.83(18) . . . . ?
N3 C4 C5 N1 -0.1(2) . . . . ?
C2 N1 C5 C4 0.3(2) . . . . ?
Ag1 N1 C5 C4 174.61(14) . . . . ?
C2 N3 C6 C7 -4.0(3) . . . . ?
C4 N3 C6 C7 178.44(18) . . . . ?
N3 C6 C7 C8 88.3(2) . . . . ?
N3 C6 C7 C12 -95.1(2) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
C6 C7 C8 C9 175.01(17) . . . . ?
C12 C7 C8 C14 178.55(17) . . . . ?
C6 C7 C8 C14 -4.8(3) . . . . ?
C7 C8 C9 C10 -3.0(3) . . . . ?
C14 C8 C9 C10 176.77(18) . . . . ?
C8 C9 C10 C11 3.4(3) . . . . ?
C8 C9 C10 C15 -175.64(18) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C15 C10 C11 C12 179.95(17) . . . . ?
C9 C10 C11 C16 -174.16(17) . . . . ?
C15 C10 C11 C16 4.9(3) . . . . ?
C10 C11 C12 C7 -5.5(3) . . . . ?
C16 C11 C12 C7 169.57(17) . . . . ?
C10 C11 C12 C13 174.48(17) . . . . ?
C16 C11 C12 C13 -10.5(3) . . . . ?
C8 C7 C12 C11 5.8(3) . . . . ?
C6 C7 C12 C11 -170.78(17) . . . . ?
C8 C7 C12 C13 -174.12(17) . . . . ?
C6 C7 C12 C13 9.3(3) . . . . ?
C10 C11 C16 N17 -78.6(2) . . . . ?
C12 C11 C16 N17 106.3(2) . . . . ?
C11 C16 N17 C18 -27.2(3) . . . . ?
C11 C16 N17 C21 158.92(19) . . . . ?
C21 N17 C18 N19 -0.7(2) . . . . ?
C16 N17 C18 N19 -175.33(18) . . . . ?
N17 C18 N19 C20 0.7(2) . . . . ?
N17 C18 N19 Ag1 -169.90(13) . . . 2_577 ?
C18 N19 C20 C21 -0.5(2) . . . . ?
Ag1 N19 C20 C21 170.84(15) 2_577 . . . ?
N19 C20 C21 N17 0.1(2) . . . . ?
C18 N17 C21 C20 0.4(2) . . . . ?
C16 N17 C21 C20 175.27(18) . . . . ?
