#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179781 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007731.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_7007731
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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 115.643(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.483(2)
_cell_length_b                   16.999(4)
_cell_length_c                   8.759(2)
_cell_measurement_reflns_used    4952
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.40
_cell_volume                     1138.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0084
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            14413
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.767164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0403
_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)+(0.0481P)²+0.3332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                2102
_reflns_number_total             2292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609738c.txt
_cod_data_source_block           3csbo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1138.6(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007731
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.39404(15) 0.06796(7) 0.43973(14) 0.0294(3) Uani 1 1 d . . .
C2 C 0.55500(16) 0.07137(7) 0.58273(15) 0.0323(3) Uani 1 1 d . . .
H2A H 0.5942 0.1200 0.6401 0.039 Uiso 1 1 calc R . .
C6 C 0.34120(16) -0.00439(7) 0.35761(15) 0.0335(3) Uani 1 1 d . . .
H6A H 0.2329 -0.0080 0.2596 0.040 Uiso 1 1 calc R . .
N11 N 0.13881(13) 0.13756(6) 0.21237(12) 0.0327(3) Uani 1 1 d . . .
C11 C 0.28365(17) 0.14242(8) 0.38243(15) 0.0353(3) Uani 1 1 d . . .
H11A H 0.2353 0.1544 0.4644 0.042 Uiso 1 1 calc R . .
H11B H 0.3605 0.1868 0.3850 0.042 Uiso 1 1 calc R . .
N21 N -0.03075(16) 0.07585(6) 0.32491(14) 0.0381(3) Uani 1 1 d . . .
C22 C -0.02595(16) 0.11234(7) 0.19082(15) 0.0302(3) Uani 1 1 d . . .
C23 C -0.17836(17) 0.12654(7) 0.04012(16) 0.0345(3) Uani 1 1 d . . .
H23A H -0.1719 0.1526 -0.0529 0.041 Uiso 1 1 calc R . .
C24 C -0.33708(18) 0.10156(9) 0.03137(19) 0.0433(3) Uani 1 1 d . . .
H24A H -0.4415 0.1102 -0.0687 0.052 Uiso 1 1 calc R . .
C25 C -0.3437(2) 0.06382(9) 0.1692(2) 0.0492(4) Uani 1 1 d . . .
H25A H -0.4516 0.0463 0.1657 0.059 Uiso 1 1 calc R . .
C26 C -0.1889(2) 0.05271(8) 0.3107(2) 0.0454(4) Uani 1 1 d . . .
H26A H -0.1933 0.0270 0.4051 0.054 Uiso 1 1 calc R . .
N31 N 0.24851(16) 0.23394(7) 0.09458(15) 0.0443(3) Uani 1 1 d . . .
C32 C 0.17067(15) 0.16360(7) 0.07473(15) 0.0297(3) Uani 1 1 d . . .
C33 C 0.12719(18) 0.11693(8) -0.06837(16) 0.0369(3) Uani 1 1 d . . .
H33A H 0.0764 0.0664 -0.0759 0.044 Uiso 1 1 calc R . .
C34 C 0.1599(2) 0.14602(9) -0.19968(18) 0.0447(3) Uani 1 1 d . . .
H34A H 0.1295 0.1163 -0.3004 0.054 Uiso 1 1 calc R . .
C35 C 0.2379(2) 0.21927(10) -0.1815(2) 0.0517(4) Uani 1 1 d . . .
H35A H 0.2604 0.2411 -0.2700 0.062 Uiso 1 1 calc R . .
C36 C 0.2817(2) 0.25959(10) -0.0331(2) 0.0560(4) Uani 1 1 d . . .
H36A H 0.3392 0.3088 -0.0200 0.067 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 C1 C2 117.97(11) . . ?
C6 C1 C11 123.15(11) . . ?
C2 C1 C11 118.87(11) . . ?
C6 C2 C1 120.98(11) 3_656 . ?
C2 C6 C1 121.05(11) 3_656 . ?
C22 N11 C32 122.03(10) . . ?
C22 N11 C11 120.32(10) . . ?
C32 N11 C11 117.55(10) . . ?
N11 C11 C1 114.39(10) . . ?
C22 N21 C26 117.27(12) . . ?
N21 C22 N11 115.54(11) . . ?
N21 C22 C23 122.26(12) . . ?
N11 C22 C23 122.17(11) . . ?
C24 C23 C22 118.37(12) . . ?
C23 C24 C25 119.90(14) . . ?
C26 C25 C24 117.69(13) . . ?
N21 C26 C25 124.50(13) . . ?
C36 N31 C32 116.88(12) . . ?
N31 C32 C33 123.30(12) . . ?
N31 C32 N11 115.68(11) . . ?
C33 C32 N11 121.00(11) . . ?
C34 C33 C32 118.28(12) . . ?
C33 C34 C35 118.82(14) . . ?
C36 C35 C34 118.56(13) . . ?
N31 C36 C35 124.08(14) . . ?
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
C1 C6 1.3970(17) . ?
C1 C2 1.3986(17) . ?
C1 C11 1.5245(18) . ?
C2 C6 1.3952(18) 3_656 ?
C6 C2 1.3952(18) 3_656 ?
N11 C22 1.3944(16) . ?
N11 C32 1.4157(15) . ?
N11 C11 1.4666(15) . ?
N21 C22 1.3443(16) . ?
N21 C26 1.3510(19) . ?
C22 C23 1.4124(18) . ?
C23 C24 1.3819(19) . ?
C24 C25 1.390(2) . ?
C25 C26 1.374(2) . ?
N31 C36 1.3386(19) . ?
N31 C32 1.3403(17) . ?
C32 C33 1.3915(18) . ?
C33 C34 1.3859(19) . ?
C34 C35 1.386(2) . ?
C35 C36 1.371(2) . ?
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 C1 C2 C6 -0.57(19) . . . 3_656 ?
C11 C1 C2 C6 178.50(11) . . . 3_656 ?
C2 C1 C6 C2 0.57(19) . . . 3_656 ?
C11 C1 C6 C2 -178.45(11) . . . 3_656 ?
C22 N11 C11 C1 91.29(14) . . . . ?
C32 N11 C11 C1 -92.30(13) . . . . ?
C6 C1 C11 N11 -14.17(17) . . . . ?
C2 C1 C11 N11 166.81(11) . . . . ?
C26 N21 C22 N11 178.01(11) . . . . ?
C26 N21 C22 C23 0.04(18) . . . . ?
C32 N11 C22 N21 168.16(11) . . . . ?
C11 N11 C22 N21 -15.60(16) . . . . ?
C32 N11 C22 C23 -13.86(18) . . . . ?
C11 N11 C22 C23 162.38(11) . . . . ?
N21 C22 C23 C24 -0.24(18) . . . . ?
N11 C22 C23 C24 -178.08(11) . . . . ?
C22 C23 C24 C25 0.28(19) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C22 N21 C26 C25 0.1(2) . . . . ?
C24 C25 C26 N21 -0.1(2) . . . . ?
C36 N31 C32 C33 1.2(2) . . . . ?
C36 N31 C32 N11 179.36(13) . . . . ?
C22 N11 C32 N31 128.03(12) . . . . ?
C11 N11 C32 N31 -48.31(15) . . . . ?
C22 N11 C32 C33 -53.75(17) . . . . ?
C11 N11 C32 C33 129.92(13) . . . . ?
N31 C32 C33 C34 -2.6(2) . . . . ?
N11 C32 C33 C34 179.33(12) . . . . ?
C32 C33 C34 C35 1.4(2) . . . . ?
C33 C34 C35 C36 0.9(2) . . . . ?
C32 N31 C36 C35 1.4(2) . . . . ?
C34 C35 C36 N31 -2.4(3) . . . . ?
