#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/15/7051598.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_7051598
loop_
_publ_author_name
'Eryazici, Ibrahim'
'Newkome, George R.'
_publ_section_title
;
 Construction of hexanuclear macrocycles by a coupling strategy from
 polyfunctionalized bis(terpyridines)
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              345
_journal_paper_doi               10.1039/b811607e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C41 H34 N6'
_chemical_formula_sum            'C41 H34 N6'
_chemical_formula_weight         610.74
_chemical_name_common
;1,3-Bis(4,4''-dimethyl-2,2':6',2''-terpyridin-4'-yl)-5-
methylbenzene
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.800(3)
_cell_length_b                   13.208(3)
_cell_length_c                   41.505(9)
_cell_measurement_reflns_used    3428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.37
_cell_volume                     6469(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38777
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0725
_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)+(0.0573P)²+7.5259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                3564
_reflns_number_total             4792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811607e.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        6469(2)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7051598
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.8412(2) 1.1245(2) 0.06053(6) 0.0227(7) Uani 1 1 d . . .
N2 N 0.5510(2) 1.0773(2) 0.03827(7) 0.0346(8) Uani 1 1 d . . .
N3 N 1.1266(2) 1.0854(2) 0.08789(8) 0.0342(8) Uani 1 1 d . . .
N4 N 0.3954(2) 0.6694(2) 0.20188(7) 0.0281(7) Uani 1 1 d . . .
N5 N 0.6039(2) 0.5517(2) 0.25227(7) 0.0351(8) Uani 1 1 d . . .
N6 N 0.2795(2) 0.8602(2) 0.15036(7) 0.0346(8) Uani 1 1 d . . .
C1 C 1.0434(3) 1.2372(3) 0.06736(8) 0.0277(8) Uani 1 1 d . . .
H1 H 0.9769 1.2715 0.0604 0.033 Uiso 1 1 calc R . .
C2 C 1.1473(3) 1.2882(3) 0.06742(9) 0.0295(9) Uani 1 1 d . . .
C3 C 1.2404(3) 1.2332(3) 0.07824(9) 0.0365(10) Uani 1 1 d . . .
H3 H 1.3134 1.2635 0.0788 0.044 Uiso 1 1 calc R . .
C4 C 1.2257(3) 1.1349(3) 0.08805(10) 0.0401(10) Uani 1 1 d . . .
H4 H 1.2906 1.0993 0.0955 0.048 Uiso 1 1 calc R . .
C5 C 1.0365(3) 1.1377(3) 0.07726(8) 0.0247(8) Uani 1 1 d . . .
C6 C 1.1580(3) 1.3949(3) 0.05563(11) 0.0447(11) Uani 1 1 d . . .
H8A H 1.2274 1.4251 0.0643 0.067 Uiso 1 1 calc R . .
H8B H 1.0923 1.4343 0.0628 0.067 Uiso 1 1 calc R . .
H8C H 1.1613 1.3952 0.0320 0.067 Uiso 1 1 calc R . .
C7 C 0.9273(3) 1.0813(3) 0.07661(8) 0.0223(8) Uani 1 1 d . . .
C8 C 0.9152(3) 0.9884(3) 0.09233(8) 0.0249(8) Uani 1 1 d . . .
H8 H 0.9777 0.9601 0.1036 0.030 Uiso 1 1 calc R . .
C9 C 0.8124(3) 0.9370(2) 0.09159(8) 0.0217(8) Uani 1 1 d . . .
C10 C 0.7244(3) 0.9825(3) 0.07477(7) 0.0235(8) Uani 1 1 d . . .
H10 H 0.6527 0.9502 0.0735 0.028 Uiso 1 1 calc R . .
C11 C 0.7413(3) 1.0755(3) 0.05980(8) 0.0244(8) Uani 1 1 d . . .
C12 C 0.6484(3) 1.1289(3) 0.04217(8) 0.0251(8) Uani 1 1 d . . .
C13 C 0.4664(3) 1.1266(3) 0.02346(9) 0.0402(10) Uani 1 1 d . . .
H13 H 0.3971 1.0914 0.0203 0.048 Uiso 1 1 calc R . .
C14 C 0.4729(3) 1.2248(3) 0.01249(9) 0.0371(10) Uani 1 1 d . . .
H14 H 0.4097 1.2555 0.0022 0.044 Uiso 1 1 calc R . .
C15 C 0.5738(3) 1.2784(3) 0.01665(8) 0.0314(9) Uani 1 1 d . . .
C16 C 0.6623(3) 1.2280(3) 0.03139(8) 0.0266(8) Uani 1 1 d . . .
H16 H 0.7331 1.2611 0.0342 0.032 Uiso 1 1 calc R . .
C17 C 0.5875(4) 1.3864(3) 0.00528(10) 0.0473(11) Uani 1 1 d . . .
H17A H 0.5203 1.4066 -0.0070 0.071 Uiso 1 1 calc R . .
H17B H 0.6548 1.3915 -0.0084 0.071 Uiso 1 1 calc R . .
H17C H 0.5962 1.4311 0.0240 0.071 Uiso 1 1 calc R . .
C18 C 0.7991(3) 0.8384(2) 0.10888(8) 0.0214(8) Uani 1 1 d . . .
C19 C 0.6985(3) 0.8137(3) 0.12479(8) 0.0229(8) Uani 1 1 d . . .
H19 H 0.6360 0.8590 0.1238 0.028 Uiso 1 1 calc R . .
C20 C 0.6882(3) 0.7237(3) 0.14217(7) 0.0223(8) Uani 1 1 d . . .
C21 C 0.7787(3) 0.6570(3) 0.14236(8) 0.0253(8) Uani 1 1 d . . .
H21 H 0.7714 0.5946 0.1535 0.030 Uiso 1 1 calc R . .
C22 C 0.8804(3) 0.6785(3) 0.12662(8) 0.0231(8) Uani 1 1 d . . .
C23 C 0.8888(3) 0.7702(3) 0.11035(8) 0.0256(8) Uani 1 1 d . . .
H23 H 0.9580 0.7868 0.0999 0.031 Uiso 1 1 calc R . .
C24 C 0.9811(2) 0.6018(3) 0.12744(8) 0.0224(8) Uani 1 1 d . . .
H24A H 0.9954 0.5764 0.1056 0.034 Uiso 1 1 calc R . .
H24B H 0.9619 0.5451 0.1417 0.034 Uiso 1 1 calc R . .
H24C H 1.0491 0.6358 0.1356 0.034 Uiso 1 1 calc R . .
C25 C 0.1842(3) 0.7574(3) 0.18962(9) 0.0310(9) Uani 1 1 d . . .
H25 H 0.1878 0.7017 0.2041 0.037 Uiso 1 1 calc R . .
C26 C 0.0846(3) 0.8134(3) 0.18688(9) 0.0340(9) Uani 1 1 d . . .
C27 C 0.0860(3) 0.8936(3) 0.16569(9) 0.0367(10) Uani 1 1 d . . .
H27 H 0.0207 0.9349 0.1632 0.044 Uiso 1 1 calc R . .
C28 C 0.1832(3) 0.9139(3) 0.14795(9) 0.0381(10) Uani 1 1 d . . .
H28 H 0.1814 0.9690 0.1332 0.046 Uiso 1 1 calc R . .
C29 C 0.2783(3) 0.7830(3) 0.17121(8) 0.0274(8) Uani 1 1 d . . .
C30 C -0.0194(3) 0.7877(3) 0.20625(11) 0.0471(11) Uani 1 1 d . . .
H30A H -0.0179 0.8251 0.2267 0.071 Uiso 1 1 calc R . .
H30B H -0.0207 0.7149 0.2107 0.071 Uiso 1 1 calc R . .
H30C H -0.0873 0.8066 0.1941 0.071 Uiso 1 1 calc R . .
C31 C 0.3881(3) 0.7280(3) 0.17544(8) 0.0268(8) Uani 1 1 d . . .
C32 C 0.4793(3) 0.7434(3) 0.15458(8) 0.0258(8) Uani 1 1 d . . .
H32 H 0.4692 0.7817 0.1354 0.031 Uiso 1 1 calc R . .
C33 C 0.5846(3) 0.7028(2) 0.16184(8) 0.0230(8) Uani 1 1 d . . .
C34 C 0.5933(3) 0.6461(3) 0.19028(8) 0.0285(8) Uani 1 1 d . . .
H34 H 0.6645 0.6193 0.1967 0.034 Uiso 1 1 calc R . .
C35 C 0.4973(3) 0.6290(3) 0.20904(9) 0.0273(8) Uani 1 1 d . . .
C36 C 0.5012(3) 0.5662(3) 0.23875(8) 0.0294(9) Uani 1 1 d . . .
C37 C 0.6055(3) 0.4970(3) 0.27936(9) 0.0388(10) Uani 1 1 d . . .
H37 H 0.6767 0.4872 0.2896 0.047 Uiso 1 1 calc R . .
C38 C 0.5125(3) 0.4541(3) 0.29354(9) 0.0378(10) Uani 1 1 d . . .
H38 H 0.5200 0.4168 0.3130 0.045 Uiso 1 1 calc R . .
C39 C 0.4067(3) 0.4660(3) 0.27911(9) 0.0327(9) Uani 1 1 d . . .
C40 C 0.4021(3) 0.5260(3) 0.25184(9) 0.0332(9) Uani 1 1 d . . .
H40 H 0.3311 0.5398 0.2420 0.040 Uiso 1 1 calc R . .
C41 C 0.3026(3) 0.4151(3) 0.29217(10) 0.0441(11) Uani 1 1 d . . .
H41A H 0.2351 0.4523 0.2852 0.066 Uiso 1 1 calc R . .
H41B H 0.3059 0.4143 0.3158 0.066 Uiso 1 1 calc R . .
H41C H 0.2990 0.3454 0.2841 0.066 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
C7 N1 C11 118.0(3) . . ?
C13 N2 C12 116.3(3) . . ?
C4 N3 C5 116.3(3) . . ?
C31 N4 C35 117.6(3) . . ?
C37 N5 C36 116.1(3) . . ?
C29 N6 C28 116.2(3) . . ?
C5 C1 C2 120.6(3) . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 C6 122.0(3) . . ?
C1 C2 C6 121.7(3) . . ?
C4 C3 C2 119.3(3) . . ?
N3 C4 C3 124.8(4) . . ?
N3 C5 C1 122.8(3) . . ?
N3 C5 C7 115.7(3) . . ?
C1 C5 C7 121.5(3) . . ?
N1 C7 C8 121.9(3) . . ?
N1 C7 C5 116.8(3) . . ?
C8 C7 C5 121.3(3) . . ?
C9 C8 C7 120.4(3) . . ?
C10 C9 C8 116.9(3) . . ?
C10 C9 C18 122.7(3) . . ?
C8 C9 C18 120.4(3) . . ?
C9 C10 C11 120.0(3) . . ?
N1 C11 C10 122.7(3) . . ?
N1 C11 C12 115.3(3) . . ?
C10 C11 C12 122.0(3) . . ?
N2 C12 C16 122.5(3) . . ?
N2 C12 C11 116.5(3) . . ?
C16 C12 C11 121.0(3) . . ?
N2 C13 C14 124.6(4) . . ?
C13 C14 C15 119.0(3) . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 C17 120.8(4) . . ?
C14 C15 C17 122.1(3) . . ?
C15 C16 C12 120.4(3) . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 C9 120.3(3) . . ?
C19 C18 C9 121.3(3) . . ?
C20 C19 C18 121.1(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C33 120.6(3) . . ?
C19 C20 C33 120.7(3) . . ?
C20 C21 C22 122.0(3) . . ?
C23 C22 C21 117.8(3) . . ?
C23 C22 C24 121.4(3) . . ?
C21 C22 C24 120.8(3) . . ?
C22 C23 C18 122.1(3) . . ?
C29 C25 C26 120.0(3) . . ?
C27 C26 C25 116.8(3) . . ?
C27 C26 C30 121.6(3) . . ?
C25 C26 C30 121.7(4) . . ?
C26 C27 C28 119.8(3) . . ?
N6 C28 C27 123.8(4) . . ?
N6 C29 C25 123.3(3) . . ?
N6 C29 C31 115.9(3) . . ?
C25 C29 C31 120.6(3) . . ?
N4 C31 C32 122.8(3) . . ?
N4 C31 C29 115.5(3) . . ?
C32 C31 C29 121.6(3) . . ?
C33 C32 C31 119.9(3) . . ?
C32 C33 C34 117.1(3) . . ?
C32 C33 C20 122.8(3) . . ?
C34 C33 C20 119.9(3) . . ?
C35 C34 C33 119.9(3) . . ?
N4 C35 C34 122.6(3) . . ?
N4 C35 C36 115.5(3) . . ?
C34 C35 C36 121.9(3) . . ?
N5 C36 C40 122.5(3) . . ?
N5 C36 C35 116.9(3) . . ?
C40 C36 C35 120.6(3) . . ?
N5 C37 C38 125.1(4) . . ?
C37 C38 C39 119.2(3) . . ?
C40 C39 C38 116.8(3) . . ?
C40 C39 C41 121.3(3) . . ?
C38 C39 C41 121.8(3) . . ?
C39 C40 C36 120.3(3) . . ?
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 C7 1.343(4) . ?
N1 C11 1.344(4) . ?
N2 C13 1.341(4) . ?
N2 C12 1.347(4) . ?
N3 C4 1.340(5) . ?
N3 C5 1.343(4) . ?
N4 C31 1.346(4) . ?
N4 C35 1.349(4) . ?
N5 C37 1.337(5) . ?
N5 C36 1.349(4) . ?
N6 C29 1.338(4) . ?
N6 C28 1.344(5) . ?
C1 C5 1.380(5) . ?
C1 C2 1.399(5) . ?
C2 C3 1.391(5) . ?
C2 C6 1.498(5) . ?
C3 C4 1.372(5) . ?
C5 C7 1.489(5) . ?
C7 C8 1.397(5) . ?
C8 C9 1.391(5) . ?
C9 C10 1.388(4) . ?
C9 C18 1.496(5) . ?
C10 C11 1.391(5) . ?
C11 C12 1.495(5) . ?
C12 C16 1.392(5) . ?
C13 C14 1.376(5) . ?
C14 C15 1.395(5) . ?
C15 C16 1.382(5) . ?
C15 C17 1.512(5) . ?
C18 C23 1.392(5) . ?
C18 C19 1.397(4) . ?
C19 C20 1.396(5) . ?
C20 C21 1.385(5) . ?
C20 C33 1.495(4) . ?
C21 C22 1.395(5) . ?
C22 C23 1.390(5) . ?
C22 C24 1.562(4) . ?
C25 C29 1.389(5) . ?
C25 C26 1.393(5) . ?
C26 C27 1.378(5) . ?
C26 C30 1.506(5) . ?
C27 C28 1.388(5) . ?
C29 C31 1.496(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.401(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.487(5) . ?
C36 C40 1.395(5) . ?
C37 C38 1.368(5) . ?
C38 C39 1.393(5) . ?
C39 C40 1.383(5) . ?
C39 C41 1.502(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25941451
