#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/56/7005656.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_7005656
loop_
_publ_author_name
'Kataoka, Yumiko'
'Paul, Dharam'
'Miyake, Hiroyuki'
'Shinoda, Satoshi'
'Tsukube, Hiroshi'
_publ_section_title
;
 A Cl- anion-responsive luminescent Eu3+ complex with a chiral tripod:
 ligand substituent effects on ternary complex stoichiometry and anion
 sensing selectivity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2784
_journal_page_last               2791
_journal_paper_doi               10.1039/b703944a
_journal_year                    2007
_chemical_formula_moiety         'C26 H28 N4 O'
_chemical_formula_sum            'C26 H28 N4 O'
_chemical_formula_weight         412.52
_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                75.383(13)
_cell_angle_beta                 73.862(13)
_cell_angle_gamma                71.909(12)
_cell_formula_units_Z            2
_cell_length_a                   9.42340(10)
_cell_length_b                   9.62400(10)
_cell_length_c                   13.7241(2)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0817
_cell_volume                     1117.55(11)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7185
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0620
_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)+(0.0248P)²+0.8651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3382
_reflns_number_total             3826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703944a.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' 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        1117.55(10)
_cod_database_code               7005656
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
C1 C 0.8936(2) 0.4459(2) 0.29719(16) 0.0245(5) Uani 1 1 d . . .
N1 N 0.9762(2) 0.35552(19) 0.23260(13) 0.0231(4) Uani 1 1 d . . .
C2 C 1.1297(2) 0.2989(2) 0.23258(15) 0.0218(5) Uani 1 1 d . . .
C3 C 1.2218(2) 0.2115(2) 0.15844(16) 0.0244(5) Uani 1 1 d . . .
H1 H 1.1767 0.1897 0.1121 0.029 Uiso 1 1 calc R . .
C4 C 1.3757(2) 0.1578(2) 0.15282(17) 0.0280(5) Uani 1 1 d . . .
H2 H 1.4372 0.1010 0.1015 0.034 Uiso 1 1 calc R . .
C5 C 1.4437(3) 0.1859(3) 0.22234(18) 0.0329(6) Uani 1 1 d . . .
H3 H 1.5505 0.1466 0.2185 0.040 Uiso 1 1 calc R . .
C6 C 1.3572(3) 0.2696(3) 0.29550(18) 0.0324(6) Uani 1 1 d . . .
H4 H 1.4039 0.2870 0.3428 0.039 Uiso 1 1 calc R . .
C7 C 1.1988(3) 0.3302(2) 0.30127(16) 0.0254(5) Uani 1 1 d . . .
C8 C 1.1041(3) 0.4266(3) 0.36987(17) 0.0330(6) Uani 1 1 d . . .
H5 H 1.1450 0.4494 0.4181 0.040 Uiso 1 1 calc R . .
C9 C 0.9544(3) 0.4863(3) 0.36622(17) 0.0318(5) Uani 1 1 d . . .
H6 H 0.8909 0.5547 0.4097 0.038 Uiso 1 1 calc R . .
C10 C 0.7276(3) 0.5140(2) 0.29467(17) 0.0278(5) Uani 1 1 d . . .
H7 H 0.6989 0.4716 0.2465 0.033 Uiso 1 1 calc R . .
H8 H 0.6633 0.4917 0.3642 0.033 Uiso 1 1 calc R . .
C11 C 0.7855(2) 0.8652(2) 0.11755(15) 0.0217(5) Uani 1 1 d . . .
N2 N 0.72534(19) 0.9554(2) 0.04120(13) 0.0238(4) Uani 1 1 d . . .
C12 C 0.7484(2) 1.0958(2) 0.01208(15) 0.0240(5) Uani 1 1 d . . .
C13 C 0.6820(3) 1.1935(3) -0.06795(18) 0.0339(6) Uani 1 1 d . . .
H9 H 0.6280 1.1600 -0.1026 0.041 Uiso 1 1 calc R . .
C14 C 0.6949(3) 1.3362(3) -0.0961(2) 0.0438(7) Uani 1 1 d . . .
H10 H 0.6499 1.4015 -0.1503 0.053 Uiso 1 1 calc R . .
C15 C 0.7742(3) 1.3871(3) -0.04549(19) 0.0412(6) Uani 1 1 d . . .
H11 H 0.7808 1.4873 -0.0649 0.049 Uiso 1 1 calc R . .
C16 C 0.8417(3) 1.2944(3) 0.03115(18) 0.0328(5) Uani 1 1 d . . .
H12 H 0.8966 1.3297 0.0641 0.039 Uiso 1 1 calc R . .
C17 C 0.8306(2) 1.1458(2) 0.06191(16) 0.0239(5) Uani 1 1 d . . .
C18 C 0.8957(2) 1.0437(3) 0.14178(16) 0.0268(5) Uani 1 1 d . . .
H13 H 0.9546 1.0718 0.1759 0.032 Uiso 1 1 calc R . .
C19 C 0.8732(2) 0.9052(2) 0.16922(16) 0.0260(5) Uani 1 1 d . . .
H14 H 0.9161 0.8356 0.2228 0.031 Uiso 1 1 calc R . .
C20 C 0.7589(3) 0.7121(2) 0.14902(16) 0.0264(5) Uani 1 1 d . . .
H15 H 0.6836 0.7071 0.1130 0.032 Uiso 1 1 calc R . .
H16 H 0.8559 0.6381 0.1278 0.032 Uiso 1 1 calc R . .
N3 N 0.7024(2) 0.67505(19) 0.26088(13) 0.0239(4) Uani 1 1 d . . .
C21 C 0.5436(2) 0.7546(2) 0.29151(16) 0.0245(5) Uani 1 1 d . . .
H17 H 0.4781 0.7070 0.2728 0.029 Uiso 1 1 calc R . .
H18 H 0.5280 0.8580 0.2527 0.029 Uiso 1 1 calc R . .
C22 C 0.4935(2) 0.7580(2) 0.40702(16) 0.0227(5) Uani 1 1 d . . .
O1 O 0.58205(17) 0.69946(17) 0.46518(11) 0.0294(4) Uani 1 1 d . . .
N4 N 0.3464(2) 0.8306(2) 0.44069(14) 0.0251(4) Uani 1 1 d . . .
C23 C 0.2352(3) 0.8995(3) 0.37566(19) 0.0376(6) Uani 1 1 d . . .
H19 H 0.2900 0.9269 0.3038 0.045 Uiso 1 1 calc R . .
H20 H 0.1675 0.9920 0.3990 0.045 Uiso 1 1 calc R . .
C24 C 0.1384(4) 0.7988(4) 0.3778(3) 0.0739(11) Uani 1 1 d . . .
H21 H 0.2037 0.7112 0.3488 0.111 Uiso 1 1 calc R . .
H22 H 0.0611 0.8527 0.3369 0.111 Uiso 1 1 calc R . .
H23 H 0.0876 0.7674 0.4492 0.111 Uiso 1 1 calc R . .
C25 C 0.2898(3) 0.8435(3) 0.54967(17) 0.0334(6) Uani 1 1 d . . .
H24 H 0.3525 0.7604 0.5914 0.040 Uiso 1 1 calc R . .
H25 H 0.1831 0.8348 0.5720 0.040 Uiso 1 1 calc R . .
C26 C 0.2947(5) 0.9884(4) 0.5698(2) 0.0745(11) Uani 1 1 d . . .
H26 H 0.4004 0.9968 0.5492 0.112 Uiso 1 1 calc R . .
H27 H 0.2560 0.9916 0.6435 0.112 Uiso 1 1 calc R . .
H28 H 0.2310 1.0711 0.5299 0.112 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'
O O 0.0106 0.0060 '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 C1 C9 123.3(2) . . ?
N1 C1 C10 118.27(19) . . ?
C9 C1 C10 118.37(19) . . ?
C1 N1 C2 117.70(18) . . ?
N1 C2 C3 118.30(18) . . ?
N1 C2 C7 122.57(19) . . ?
C3 C2 C7 119.09(19) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C4 C5 120.6(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C7 120.4(2) . . ?
C6 C7 C8 123.5(2) . . ?
C6 C7 C2 119.2(2) . . ?
C8 C7 C2 117.3(2) . . ?
C9 C8 C7 119.5(2) . . ?
C8 C9 C1 119.5(2) . . ?
N3 C10 C1 109.00(18) . . ?
N2 C11 C19 123.3(2) . . ?
N2 C11 C20 117.23(18) . . ?
C19 C11 C20 119.52(19) . . ?
C11 N2 C12 117.72(18) . . ?
N2 C12 C13 118.0(2) . . ?
N2 C12 C17 122.47(19) . . ?
C13 C12 C17 119.5(2) . . ?
C14 C13 C12 120.2(2) . . ?
C13 C14 C15 120.4(2) . . ?
C16 C15 C14 120.6(2) . . ?
C15 C16 C17 120.2(2) . . ?
C12 C17 C16 118.9(2) . . ?
C12 C17 C18 117.6(2) . . ?
C16 C17 C18 123.5(2) . . ?
C19 C18 C17 119.4(2) . . ?
C18 C19 C11 119.6(2) . . ?
N3 C20 C11 111.60(17) . . ?
C21 N3 C10 112.48(17) . . ?
C21 N3 C20 111.11(16) . . ?
C10 N3 C20 110.69(16) . . ?
N3 C21 C22 112.98(17) . . ?
O1 C22 N4 122.2(2) . . ?
O1 C22 C21 121.83(19) . . ?
N4 C22 C21 115.97(18) . . ?
C22 N4 C23 124.62(19) . . ?
C22 N4 C25 119.71(18) . . ?
C23 N4 C25 115.67(18) . . ?
N4 C23 C24 112.8(2) . . ?
N4 C25 C26 112.6(2) . . ?
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 N1 1.317(3) . ?
C1 C9 1.415(3) . ?
C1 C10 1.503(3) . ?
N1 C2 1.378(3) . ?
C2 C3 1.409(3) . ?
C2 C7 1.418(3) . ?
C3 C4 1.367(3) . ?
C4 C5 1.405(3) . ?
C5 C6 1.366(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.415(3) . ?
C8 C9 1.358(3) . ?
C10 N3 1.464(3) . ?
C11 N2 1.319(3) . ?
C11 C19 1.412(3) . ?
C11 C20 1.506(3) . ?
N2 C12 1.376(3) . ?
C12 C13 1.406(3) . ?
C12 C17 1.411(3) . ?
C13 C14 1.363(3) . ?
C14 C15 1.403(4) . ?
C15 C16 1.361(3) . ?
C16 C17 1.414(3) . ?
C17 C18 1.414(3) . ?
C18 C19 1.357(3) . ?
C20 N3 1.468(3) . ?
N3 C21 1.450(3) . ?
C21 C22 1.529(3) . ?
C22 O1 1.226(2) . ?
C22 N4 1.352(3) . ?
N4 C23 1.457(3) . ?
N4 C25 1.465(3) . ?
C23 C24 1.514(4) . ?
C25 C26 1.505(4) . ?
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
C9 C1 N1 C2 -0.4(3) . . . . ?
C10 C1 N1 C2 177.25(18) . . . . ?
C1 N1 C2 C3 -175.11(19) . . . . ?
C1 N1 C2 C7 2.3(3) . . . . ?
N1 C2 C3 C4 177.43(19) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 C8 -175.2(2) . . . . ?
C5 C6 C7 C2 2.2(3) . . . . ?
N1 C2 C7 C6 -179.2(2) . . . . ?
C3 C2 C7 C6 -1.8(3) . . . . ?
N1 C2 C7 C8 -1.5(3) . . . . ?
C3 C2 C7 C8 175.8(2) . . . . ?
C6 C7 C8 C9 176.4(2) . . . . ?
C2 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C1 2.9(3) . . . . ?
N1 C1 C9 C8 -2.2(3) . . . . ?
C10 C1 C9 C8 -179.9(2) . . . . ?
N1 C1 C10 N3 -114.8(2) . . . . ?
C9 C1 C10 N3 63.0(2) . . . . ?
C19 C11 N2 C12 -0.8(3) . . . . ?
C20 C11 N2 C12 179.72(18) . . . . ?
C11 N2 C12 C13 -178.8(2) . . . . ?
C11 N2 C12 C17 -1.2(3) . . . . ?
N2 C12 C13 C14 176.7(2) . . . . ?
C17 C12 C13 C14 -1.1(3) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
C13 C14 C15 C16 1.2(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
N2 C12 C17 C16 -176.4(2) . . . . ?
C13 C12 C17 C16 1.1(3) . . . . ?
N2 C12 C17 C18 2.6(3) . . . . ?
C13 C12 C17 C18 -179.8(2) . . . . ?
C15 C16 C17 C12 -0.1(3) . . . . ?
C15 C16 C17 C18 -179.0(2) . . . . ?
C12 C17 C18 C19 -1.9(3) . . . . ?
C16 C17 C18 C19 177.0(2) . . . . ?
C17 C18 C19 C11 0.1(3) . . . . ?
N2 C11 C19 C18 1.4(3) . . . . ?
C20 C11 C19 C18 -179.19(19) . . . . ?
N2 C11 C20 N3 -129.9(2) . . . . ?
C19 C11 C20 N3 50.6(3) . . . . ?
C1 C10 N3 C21 -158.70(17) . . . . ?
C1 C10 N3 C20 76.4(2) . . . . ?
C11 C20 N3 C21 74.1(2) . . . . ?
C11 C20 N3 C10 -160.15(17) . . . . ?
C10 N3 C21 C22 72.7(2) . . . . ?
C20 N3 C21 C22 -162.54(17) . . . . ?
N3 C21 C22 O1 0.7(3) . . . . ?
N3 C21 C22 N4 179.99(17) . . . . ?
O1 C22 N4 C23 -178.7(2) . . . . ?
C21 C22 N4 C23 2.1(3) . . . . ?
O1 C22 N4 C25 1.3(3) . . . . ?
C21 C22 N4 C25 -178.02(19) . . . . ?
C22 N4 C23 C24 94.9(3) . . . . ?
C25 N4 C23 C24 -85.0(3) . . . . ?
C22 N4 C25 C26 96.0(3) . . . . ?
C23 N4 C25 C26 -84.0(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21143755
