#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205605.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_7205605
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            'C17 H20 Ag Cl N4'
_chemical_formula_weight         423.69
_chemical_name_common            work
_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                 114.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6290(15)
_cell_length_b                   18.696(4)
_cell_length_c                   13.297(3)
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.425
_cell_measurement_theta_min      2.747
_cell_volume                     1731.9(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8476
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0511
_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)+(0.0396P)²+2.8324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                2664
_reflns_number_total             3204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00469c.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205605
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 0.28245(6) 0.47834(2) 0.93623(3) 0.03205(17) Uani 1 1 d . . .
N1 N 0.0212(6) 0.5358(2) 0.8074(3) 0.0291(10) Uani 1 1 d . . .
C2 C -0.1480(9) 0.5247(3) 0.8078(5) 0.0361(13) Uani 1 1 d . . .
H2 H -0.1771 0.4852 0.8433 0.043 Uiso 1 1 calc R . .
N3 N -0.2763(6) 0.5755(2) 0.7525(3) 0.0269(9) Uani 1 1 d . . .
C4 C -0.1798(8) 0.6231(3) 0.7154(4) 0.0307(12) Uani 1 1 d . . .
H4 H -0.2308 0.6651 0.6734 0.037 Uiso 1 1 calc R . .
C5 C 0.0034(8) 0.5986(3) 0.7505(4) 0.0294(12) Uani 1 1 d . . .
H5 H 0.1036 0.6214 0.7375 0.035 Uiso 1 1 calc R . .
C6 C -0.4716(7) 0.5823(3) 0.7475(4) 0.0299(12) Uani 1 1 d . . .
H6A H -0.4731 0.6206 0.7987 0.036 Uiso 1 1 calc R . .
H6B H -0.5080 0.5370 0.7723 0.036 Uiso 1 1 calc R . .
C7 C -0.6176(7) 0.5996(3) 0.6334(4) 0.0270(11) Uani 1 1 d . . .
C8 C -0.6964(7) 0.5434(3) 0.5585(4) 0.0276(11) Uani 1 1 d . . .
C9 C -0.8299(7) 0.5593(3) 0.4536(4) 0.0305(12) Uani 1 1 d . . .
H9 H -0.8865 0.5212 0.4035 0.037 Uiso 1 1 calc R . .
C10 C -0.8835(7) 0.6287(3) 0.4195(4) 0.0295(12) Uani 1 1 d . . .
C11 C -0.8029(7) 0.6849(3) 0.4924(4) 0.0264(11) Uani 1 1 d . . .
C12 C -0.6724(7) 0.6705(3) 0.6023(4) 0.0259(11) Uani 1 1 d . . .
C13 C -0.5984(8) 0.7312(3) 0.6833(4) 0.0317(12) Uani 1 1 d . . .
H13A H -0.6645 0.7311 0.7329 0.048 Uiso 1 1 calc R . .
H13B H -0.6224 0.7767 0.6433 0.048 Uiso 1 1 calc R . .
H13C H -0.4601 0.7254 0.7264 0.048 Uiso 1 1 calc R . .
C14 C -0.6407(8) 0.4664(3) 0.5891(5) 0.0338(12) Uani 1 1 d . . .
H14A H -0.7174 0.4354 0.5274 0.051 Uiso 1 1 calc R . .
H14B H -0.6643 0.4539 0.6540 0.051 Uiso 1 1 calc R . .
H14C H -0.5042 0.4601 0.6056 0.051 Uiso 1 1 calc R . .
C15 C -1.0249(8) 0.6418(3) 0.3020(4) 0.0386(13) Uani 1 1 d . . .
H15A H -0.9587 0.6647 0.2609 0.058 Uiso 1 1 calc R . .
H15B H -1.1281 0.6731 0.3018 0.058 Uiso 1 1 calc R . .
H15C H -1.0795 0.5961 0.2671 0.058 Uiso 1 1 calc R . .
C16 C -0.8571(8) 0.7603(3) 0.4546(4) 0.0312(12) Uani 1 1 d . . .
H16A H -0.7420 0.7911 0.4873 0.037 Uiso 1 1 calc R . .
H16B H -0.9014 0.7623 0.3735 0.037 Uiso 1 1 calc R . .
N17 N -1.0092(6) 0.7891(2) 0.4846(3) 0.0273(9) Uani 1 1 d . . .
C18 C -1.0323(7) 0.8586(3) 0.5008(4) 0.0275(11) Uani 1 1 d . . .
H18 H -0.9457 0.8951 0.5008 0.033 Uiso 1 1 calc R . .
N19 N -1.1881(6) 0.8701(2) 0.5166(3) 0.0307(10) Uani 1 1 d . . .
C20 C -1.2704(8) 0.8041(3) 0.5115(4) 0.0317(12) Uani 1 1 d . . .
H20 H -1.3853 0.7950 0.5210 0.038 Uiso 1 1 calc R . .
C21 C -1.1616(8) 0.7541(3) 0.4909(5) 0.0336(12) Uani 1 1 d . . .
H21 H -1.1862 0.7042 0.4824 0.040 Uiso 1 1 calc R . .
Cl22 Cl 0.56975(17) 0.42197(7) 0.91072(11) 0.0298(3) 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'
Cl Cl 0.1484 0.1585 '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 109.85(16) . 2_446 ?
N1 Ag1 Cl22 128.25(11) . . ?
N19 Ag1 Cl22 93.04(12) 2_446 . ?
N1 Ag1 Cl22 102.25(11) . 3_667 ?
N19 Ag1 Cl22 119.22(11) 2_446 3_667 ?
Cl22 Ag1 Cl22 105.69(4) . 3_667 ?
N1 Ag1 Ag1 133.11(11) . 3_667 ?
N19 Ag1 Ag1 116.93(11) 2_446 3_667 ?
Cl22 Ag1 Ag1 53.90(3) . 3_667 ?
Cl22 Ag1 Ag1 51.79(3) 3_667 3_667 ?
C2 N1 C5 105.2(5) . . ?
C2 N1 Ag1 118.6(4) . . ?
C5 N1 Ag1 132.2(3) . . ?
N1 C2 N3 112.6(5) . . ?
N1 C2 H2 123.7 . . ?
N3 C2 H2 123.7 . . ?
C2 N3 C4 106.1(5) . . ?
C2 N3 C6 125.7(4) . . ?
C4 N3 C6 127.7(4) . . ?
C5 C4 N3 106.6(5) . . ?
C5 C4 H4 126.7 . . ?
N3 C4 H4 126.7 . . ?
C4 C5 N1 109.6(5) . . ?
C4 C5 H5 125.2 . . ?
N1 C5 H5 125.2 . . ?
N3 C6 C7 112.6(4) . . ?
N3 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
N3 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C12 C7 C8 120.6(5) . . ?
C12 C7 C6 120.6(5) . . ?
C8 C7 C6 118.8(5) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C14 119.2(5) . . ?
C7 C8 C14 122.0(5) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 C15 118.8(5) . . ?
C11 C10 C15 121.6(5) . . ?
C10 C11 C12 120.0(5) . . ?
C10 C11 C16 119.6(5) . . ?
C12 C11 C16 120.4(5) . . ?
C7 C12 C11 118.8(5) . . ?
C7 C12 C13 121.5(5) . . ?
C11 C12 C13 119.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N17 C16 C11 113.2(4) . . ?
N17 C16 H16A 108.9 . . ?
C11 C16 H16A 108.9 . . ?
N17 C16 H16B 108.9 . . ?
C11 C16 H16B 108.9 . . ?
H16A C16 H16B 107.8 . . ?
C18 N17 C21 106.5(4) . . ?
C18 N17 C16 124.5(4) . . ?
C21 N17 C16 128.7(4) . . ?
N19 C18 N17 111.9(5) . . ?
N19 C18 H18 124.1 . . ?
N17 C18 H18 124.1 . . ?
C18 N19 C20 105.8(4) . . ?
C18 N19 Ag1 126.1(4) . 2_456 ?
C20 N19 Ag1 127.7(3) . 2_456 ?
C21 C20 N19 109.0(5) . . ?
C21 C20 H20 125.5 . . ?
N19 C20 H20 125.5 . . ?
C20 C21 N17 106.9(5) . . ?
C20 C21 H21 126.6 . . ?
N17 C21 H21 126.6 . . ?
Ag1 Cl22 Ag1 74.31(4) . 3_667 ?
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 2.298(4) . ?
Ag1 N19 2.319(4) 2_446 ?
Ag1 Cl22 2.5761(14) . ?
Ag1 Cl22 2.6489(15) 3_667 ?
Ag1 Ag1 3.1561(13) 3_667 ?
N1 C2 1.310(7) . ?
N1 C5 1.373(7) . ?
C2 N3 1.347(7) . ?
C2 H2 0.9500 . ?
N3 C4 1.370(7) . ?
N3 C6 1.470(6) . ?
C4 C5 1.360(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.506(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.401(7) . ?
C7 C8 1.403(7) . ?
C8 C9 1.383(7) . ?
C8 C14 1.509(7) . ?
C9 C10 1.380(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(7) . ?
C10 C15 1.514(7) . ?
C11 C12 1.419(7) . ?
C11 C16 1.499(7) . ?
C12 C13 1.507(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N17 1.474(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N17 C18 1.341(6) . ?
N17 C21 1.365(6) . ?
C18 N19 1.306(6) . ?
C18 H18 0.9500 . ?
N19 C20 1.373(7) . ?
C20 C21 1.350(7) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
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
N19 Ag1 N1 C2 29.7(4) 2_446 . . . ?
Cl22 Ag1 N1 C2 140.5(3) . . . . ?
Cl22 Ag1 N1 C2 -97.9(4) 3_667 . . . ?
Ag1 Ag1 N1 C2 -146.3(3) 3_667 . . . ?
N19 Ag1 N1 C5 -176.5(4) 2_446 . . . ?
Cl22 Ag1 N1 C5 -65.6(5) . . . . ?
Cl22 Ag1 N1 C5 56.0(4) 3_667 . . . ?
Ag1 Ag1 N1 C5 7.5(5) 3_667 . . . ?
C5 N1 C2 N3 1.5(6) . . . . ?
Ag1 N1 C2 N3 161.7(3) . . . . ?
N1 C2 N3 C4 -0.9(6) . . . . ?
N1 C2 N3 C6 -173.4(5) . . . . ?
C2 N3 C4 C5 0.0(6) . . . . ?
C6 N3 C4 C5 172.2(5) . . . . ?
N3 C4 C5 N1 0.9(6) . . . . ?
C2 N1 C5 C4 -1.4(6) . . . . ?
Ag1 N1 C5 C4 -157.8(4) . . . . ?
C2 N3 C6 C7 -137.4(5) . . . . ?
C4 N3 C6 C7 51.9(7) . . . . ?
N3 C6 C7 C12 -95.4(6) . . . . ?
N3 C6 C7 C8 84.0(6) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C6 C7 C8 C9 -179.8(5) . . . . ?
C12 C7 C8 C14 180.0(5) . . . . ?
C6 C7 C8 C14 0.5(7) . . . . ?
C7 C8 C9 C10 2.0(8) . . . . ?
C14 C8 C9 C10 -178.3(5) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C8 C9 C10 C15 177.7(5) . . . . ?
C9 C10 C11 C12 -2.6(7) . . . . ?
C15 C10 C11 C12 179.3(5) . . . . ?
C9 C10 C11 C16 178.4(5) . . . . ?
C15 C10 C11 C16 0.3(7) . . . . ?
C8 C7 C12 C11 -2.6(7) . . . . ?
C6 C7 C12 C11 176.8(4) . . . . ?
C8 C7 C12 C13 176.4(5) . . . . ?
C6 C7 C12 C13 -4.2(7) . . . . ?
C10 C11 C12 C7 4.1(7) . . . . ?
C16 C11 C12 C7 -176.9(5) . . . . ?
C10 C11 C12 C13 -174.9(5) . . . . ?
C16 C11 C12 C13 4.1(7) . . . . ?
C10 C11 C16 N17 96.9(6) . . . . ?
C12 C11 C16 N17 -82.1(6) . . . . ?
C11 C16 N17 C18 152.6(5) . . . . ?
C11 C16 N17 C21 -34.4(7) . . . . ?
C21 N17 C18 N19 -0.2(6) . . . . ?
C16 N17 C18 N19 174.1(4) . . . . ?
N17 C18 N19 C20 0.7(6) . . . . ?
N17 C18 N19 Ag1 174.2(3) . . . 2_456 ?
C18 N19 C20 C21 -0.9(6) . . . . ?
Ag1 N19 C20 C21 -174.3(4) 2_456 . . . ?
N19 C20 C21 N17 0.8(6) . . . . ?
C18 N17 C21 C20 -0.4(6) . . . . ?
C16 N17 C21 C20 -174.4(5) . . . . ?
N1 Ag1 Cl22 Ag1 120.14(14) . . . 3_667 ?
N19 Ag1 Cl22 Ag1 -121.51(11) 2_446 . . 3_667 ?
Cl22 Ag1 Cl22 Ag1 0.0 3_667 . . 3_667 ?
