#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/77/7007739.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_7007739
loop_
_publ_author_name
'Antonioli, Bianca'
'Bray, David J.'
'Clegg, Jack K.'
'Gloe, Kerstin'
'Gloe, Karsten'
'Kataeva, Olga'
'Lindoy, Leonard F.'
'McMurtrie, John C.'
'Steel, Peter J.'
'Sumby, Christopher J.'
'Wenzel, Marco'
_publ_section_title
;
 Silver(I) complexation of linked 2,2'-dipyridylamine derivatives.
 Synthetic, solvent extraction, membrane transport and X-ray structural
 studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4783
_journal_page_last               4794
_journal_paper_doi               10.1039/b609738c
_journal_year                    2006
_chemical_formula_sum            'C28 H24 N6'
_chemical_formula_weight         444.53
_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                104.89(1)
_cell_angle_beta                 95.32(1)
_cell_angle_gamma                108.07(1)
_cell_formula_units_Z            2
_cell_length_a                   9.218(1)
_cell_length_b                   11.011(1)
_cell_length_c                   12.294(1)
_cell_measurement_reflns_used    103
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      3.08
_cell_volume                     1126.1(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Schakal-99 (E.Keller 1999)'
_computing_publication_material  'XCIF 6.12 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35395
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2.03.(Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0395
_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)+(0.0534P)²+0.2205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3900
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609738c.txt
_cod_data_source_block           ab8
_cod_original_cell_volume        1126.08(18)
_cod_database_code               7007739
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
N1 N 1.44408(12) 0.52885(10) 0.76114(9) 0.0317(2) Uani 1 1 d . . .
C2 C 1.57951(15) 0.51248(13) 0.78936(12) 0.0359(3) Uani 1 1 d . . .
H2 H 1.6129 0.4564 0.7324 0.043 Uiso 1 1 calc R . .
C3 C 1.67255(15) 0.57242(13) 0.89610(12) 0.0366(3) Uani 1 1 d . . .
H3 H 1.7691 0.5605 0.9122 0.044 Uiso 1 1 calc R . .
C4 C 1.62051(15) 0.65097(13) 0.97947(11) 0.0356(3) Uani 1 1 d . . .
H4 H 1.6804 0.6920 1.0548 0.043 Uiso 1 1 calc R . .
C5 C 1.48198(14) 0.66955(12) 0.95309(10) 0.0304(3) Uani 1 1 d . . .
H5 H 1.4444 0.7223 1.0096 0.036 Uiso 1 1 calc R . .
C6 C 1.39797(13) 0.60849(10) 0.84059(10) 0.0243(2) Uani 1 1 d . . .
N7 N 1.25459(11) 0.62212(9) 0.80507(8) 0.0253(2) Uani 1 1 d . . .
C8 C 1.21649(13) 0.73591(11) 0.84989(9) 0.0235(2) Uani 1 1 d . . .
N9 N 1.33114(11) 0.84730(10) 0.91469(9) 0.0298(2) Uani 1 1 d . . .
C10 C 1.29693(15) 0.95872(12) 0.95272(11) 0.0353(3) Uani 1 1 d . . .
H10 H 1.3780 1.0376 0.9992 0.042 Uiso 1 1 calc R . .
C11 C 1.15211(16) 0.96604(13) 0.92875(12) 0.0388(3) Uani 1 1 d . . .
H11 H 1.1338 1.0480 0.9554 0.047 Uiso 1 1 calc R . .
C12 C 1.03361(16) 0.84934(14) 0.86411(12) 0.0384(3) Uani 1 1 d . . .
H12 H 0.9312 0.8499 0.8470 0.046 Uiso 1 1 calc R . .
C13 C 1.06388(14) 0.73311(12) 0.82485(10) 0.0293(3) Uani 1 1 d . . .
H13 H 0.9830 0.6523 0.7815 0.035 Uiso 1 1 calc R . .
C14 C 1.14537(13) 0.51664(11) 0.70685(9) 0.0255(2) Uani 1 1 d . . .
H14A H 1.2040 0.4693 0.6595 0.031 Uiso 1 1 calc R . .
H14B H 1.0968 0.5588 0.6592 0.031 Uiso 1 1 calc R . .
C15 C 1.01796(12) 0.41457(10) 0.73966(9) 0.0220(2) Uani 1 1 d . . .
C16 C 1.02924(14) 0.40473(11) 0.85056(10) 0.0290(3) Uani 1 1 d . . .
H16 H 1.1154 0.4661 0.9078 0.035 Uiso 1 1 calc R . .
C17 C 0.91691(16) 0.30697(13) 0.87883(11) 0.0357(3) Uani 1 1 d . . .
H17 H 0.9267 0.3011 0.9548 0.043 Uiso 1 1 calc R . .
C18 C 0.79036(16) 0.21787(13) 0.79608(11) 0.0368(3) Uani 1 1 d . . .
H18 H 0.7129 0.1506 0.8149 0.044 Uiso 1 1 calc R . .
C19 C 0.77740(14) 0.22735(12) 0.68550(10) 0.0310(3) Uani 1 1 d . . .
H19 H 0.6903 0.1661 0.6290 0.037 Uiso 1 1 calc R . .
C20 C 0.88912(12) 0.32453(10) 0.65579(9) 0.0221(2) Uani 1 1 d . . .
C21 C 0.87437(13) 0.33666(11) 0.53538(9) 0.0250(2) Uani 1 1 d . . .
H21A H 0.8536 0.4201 0.5375 0.030 Uiso 1 1 calc R . .
H21B H 0.9750 0.3450 0.5102 0.030 Uiso 1 1 calc R . .
N22 N 0.75231(11) 0.22433(9) 0.45034(8) 0.0250(2) Uani 1 1 d . . .
C23 C 0.78227(13) 0.10465(11) 0.40778(9) 0.0246(2) Uani 1 1 d . . .
N24 N 0.93031(12) 0.11845(11) 0.40408(10) 0.0348(2) Uani 1 1 d . . .
C25 C 0.96297(18) 0.00630(15) 0.36491(13) 0.0449(3) Uani 1 1 d . . .
H25 H 1.0685 0.0152 0.3632 0.054 Uiso 1 1 calc R . .
C26 C 0.85424(19) -0.12003(14) 0.32721(13) 0.0466(4) Uani 1 1 d . . .
H26 H 0.8827 -0.1961 0.2971 0.056 Uiso 1 1 calc R . .
C27 C 0.70165(18) -0.13335(13) 0.33433(13) 0.0454(4) Uani 1 1 d . . .
H27 H 0.6232 -0.2196 0.3106 0.054 Uiso 1 1 calc R . .
C28 C 0.66439(15) -0.02038(12) 0.37614(12) 0.0364(3) Uani 1 1 d . . .
H28 H 0.5606 -0.0275 0.3833 0.044 Uiso 1 1 calc R . .
C29 C 0.60556(13) 0.23476(11) 0.42554(9) 0.0235(2) Uani 1 1 d . . .
N30 N 0.56990(12) 0.32172(10) 0.50611(8) 0.0308(2) Uani 1 1 d . . .
C31 C 0.43072(15) 0.33480(13) 0.48443(11) 0.0359(3) Uani 1 1 d . . .
H31 H 0.4047 0.3970 0.5414 0.043 Uiso 1 1 calc R . .
C32 C 0.32373(15) 0.26351(14) 0.38474(12) 0.0389(3) Uani 1 1 d . . .
H32 H 0.2252 0.2736 0.3739 0.047 Uiso 1 1 calc R . .
C33 C 0.36499(15) 0.17654(14) 0.30077(11) 0.0377(3) Uani 1 1 d . . .
H33 H 0.2949 0.1269 0.2302 0.045 Uiso 1 1 calc R . .
C34 C 0.50672(14) 0.16203(12) 0.31940(10) 0.0297(3) Uani 1 1 d . . .
H34 H 0.5372 0.1041 0.2618 0.036 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'
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
C6 N1 C2 118.23(11) . . ?
N1 C2 C3 123.63(12) . . ?
C2 C3 C4 117.65(12) . . ?
C5 C4 C3 120.02(12) . . ?
C4 C5 C6 118.20(12) . . ?
N1 C6 C5 122.16(11) . . ?
N1 C6 N7 115.40(10) . . ?
C5 C6 N7 122.37(10) . . ?
C8 N7 C6 124.25(9) . . ?
C8 N7 C14 117.23(9) . . ?
C6 N7 C14 118.19(9) . . ?
N9 C8 N7 117.69(10) . . ?
N9 C8 C13 121.74(10) . . ?
N7 C8 C13 120.55(10) . . ?
C8 N9 C10 117.93(10) . . ?
N9 C10 C11 124.10(11) . . ?
C10 C11 C12 117.42(12) . . ?
C13 C12 C11 120.09(12) . . ?
C12 C13 C8 118.65(11) . . ?
N7 C14 C15 113.97(9) . . ?
C16 C15 C20 119.10(10) . . ?
C16 C15 C14 121.22(10) . . ?
C20 C15 C14 119.63(9) . . ?
C17 C16 C15 121.13(11) . . ?
C18 C17 C16 119.76(11) . . ?
C17 C18 C19 119.59(12) . . ?
C18 C19 C20 121.33(11) . . ?
C19 C20 C15 119.08(10) . . ?
C19 C20 C21 121.56(10) . . ?
C15 C20 C21 119.35(10) . . ?
N22 C21 C20 114.68(9) . . ?
C29 N22 C23 122.85(9) . . ?
C29 N22 C21 118.81(9) . . ?
C23 N22 C21 117.88(9) . . ?
N24 C23 C28 122.44(11) . . ?
N24 C23 N22 115.83(10) . . ?
C28 C23 N22 121.68(11) . . ?
C23 N24 C25 117.33(11) . . ?
N24 C25 C26 124.30(14) . . ?
C25 C26 C27 117.82(13) . . ?
C28 C27 C26 119.38(13) . . ?
C27 C28 C23 118.64(13) . . ?
N30 C29 C34 122.47(11) . . ?
N30 C29 N22 116.21(10) . . ?
C34 C29 N22 121.24(10) . . ?
C29 N30 C31 117.60(10) . . ?
N30 C31 C32 123.91(12) . . ?
C31 C32 C33 117.53(12) . . ?
C34 C33 C32 120.08(12) . . ?
C33 C34 C29 118.32(11) . . ?
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
N1 C6 1.3311(15) . ?
N1 C2 1.3427(17) . ?
C2 C3 1.3741(19) . ?
C3 C4 1.3862(19) . ?
C4 C5 1.3773(18) . ?
C5 C6 1.4018(16) . ?
C6 N7 1.4177(15) . ?
N7 C8 1.3967(14) . ?
N7 C14 1.4659(13) . ?
C8 N9 1.3392(14) . ?
C8 C13 1.4009(16) . ?
N9 C10 1.3401(16) . ?
C10 C11 1.3716(19) . ?
C11 C12 1.3854(19) . ?
C12 C13 1.3703(18) . ?
C14 C15 1.5190(15) . ?
C15 C16 1.3921(16) . ?
C15 C20 1.4049(15) . ?
C16 C17 1.3854(18) . ?
C17 C18 1.3840(18) . ?
C18 C19 1.3871(17) . ?
C19 C20 1.3878(16) . ?
C20 C21 1.5176(15) . ?
C21 N22 1.4638(13) . ?
N22 C29 1.4050(14) . ?
N22 C23 1.4089(14) . ?
C23 N24 1.3319(15) . ?
C23 C28 1.3948(16) . ?
N24 C25 1.3414(17) . ?
C25 C26 1.368(2) . ?
C26 C27 1.382(2) . ?
C27 C28 1.3779(19) . ?
C29 N30 1.3320(15) . ?
C29 C34 1.4014(15) . ?
N30 C31 1.3449(16) . ?
C31 C32 1.3755(19) . ?
C32 C33 1.3850(19) . ?
C33 C34 1.3702(18) . ?
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
C6 N1 C2 C3 0.63(19) . . . . ?
N1 C2 C3 C4 1.8(2) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C3 C4 C5 C6 -0.70(19) . . . . ?
C2 N1 C6 C5 -3.24(18) . . . . ?
C2 N1 C6 N7 179.61(10) . . . . ?
C4 C5 C6 N1 3.30(18) . . . . ?
C4 C5 C6 N7 -179.76(11) . . . . ?
N1 C6 N7 C8 -150.90(11) . . . . ?
C5 C6 N7 C8 31.96(17) . . . . ?
N1 C6 N7 C14 22.30(15) . . . . ?
C5 C6 N7 C14 -154.84(11) . . . . ?
C6 N7 C8 N9 12.62(16) . . . . ?
C14 N7 C8 N9 -160.64(10) . . . . ?
C6 N7 C8 C13 -168.94(11) . . . . ?
C14 N7 C8 C13 17.80(15) . . . . ?
N7 C8 N9 C10 176.43(11) . . . . ?
C13 C8 N9 C10 -1.99(17) . . . . ?
C8 N9 C10 C11 -0.5(2) . . . . ?
N9 C10 C11 C12 2.1(2) . . . . ?
C10 C11 C12 C13 -1.3(2) . . . . ?
C11 C12 C13 C8 -1.0(2) . . . . ?
N9 C8 C13 C12 2.76(18) . . . . ?
N7 C8 C13 C12 -175.62(11) . . . . ?
C8 N7 C14 C15 -88.09(12) . . . . ?
C6 N7 C14 C15 98.23(12) . . . . ?
N7 C14 C15 C16 -15.21(15) . . . . ?
N7 C14 C15 C20 167.43(10) . . . . ?
C20 C15 C16 C17 0.82(18) . . . . ?
C14 C15 C16 C17 -176.56(11) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C15 0.21(18) . . . . ?
C18 C19 C20 C21 -179.10(12) . . . . ?
C16 C15 C20 C19 -0.65(16) . . . . ?
C14 C15 C20 C19 176.76(11) . . . . ?
C16 C15 C20 C21 178.67(10) . . . . ?
C14 C15 C20 C21 -3.91(15) . . . . ?
C19 C20 C21 N22 -11.24(16) . . . . ?
C15 C20 C21 N22 169.45(10) . . . . ?
C20 C21 N22 C29 94.97(12) . . . . ?
C20 C21 N22 C23 -77.37(13) . . . . ?
C29 N22 C23 N24 157.92(10) . . . . ?
C21 N22 C23 N24 -30.06(15) . . . . ?
C29 N22 C23 C28 -24.62(17) . . . . ?
C21 N22 C23 C28 147.39(12) . . . . ?
C28 C23 N24 C25 2.00(19) . . . . ?
N22 C23 N24 C25 179.43(11) . . . . ?
C23 N24 C25 C26 1.1(2) . . . . ?
N24 C25 C26 C27 -2.8(2) . . . . ?
C25 C26 C27 C28 1.4(2) . . . . ?
C26 C27 C28 C23 1.4(2) . . . . ?
N24 C23 C28 C27 -3.2(2) . . . . ?
N22 C23 C28 C27 179.51(12) . . . . ?
C23 N22 C29 N30 149.19(11) . . . . ?
C21 N22 C29 N30 -22.75(15) . . . . ?
C23 N22 C29 C34 -33.85(16) . . . . ?
C21 N22 C29 C34 154.21(11) . . . . ?
C34 C29 N30 C31 2.51(18) . . . . ?
N22 C29 N30 C31 179.43(11) . . . . ?
C29 N30 C31 C32 0.3(2) . . . . ?
N30 C31 C32 C33 -2.2(2) . . . . ?
C31 C32 C33 C34 1.2(2) . . . . ?
C32 C33 C34 C29 1.4(2) . . . . ?
N30 C29 C34 C33 -3.36(18) . . . . ?
N22 C29 C34 C33 179.87(11) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144218
