#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/17/1551740.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_1551740
loop_
_publ_author_name
'NAGAHARA, Keiko'
'KANESATO, Masatoshi'
'SATO, Ken-ichi'
'GOTO, Midori'
_publ_section_title
;
 Synthesis and Crystal Structure of a Terbium(III) Complex of
 Tris(2-(2-hydroxy-3-methylbenzylideneamino)ethyl)amine
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              9
_journal_paper_doi               10.2116/xraystruct.27.9
_journal_volume                  27
_journal_year                    2011
_chemical_formula_sum            'C30 H33 N4 O3 Tb'
_chemical_formula_weight         656.52
_chemical_name_systematic
' (tris(2-(3-methyl-2-oxy-benzylideneamino)ethyl)amine)terbium(III)'
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.2874(4)
_cell_length_b                   12.2874(4)
_cell_length_c                   10.8085(5)
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      28.246
_cell_measurement_theta_min      2.686
_cell_volume                     1413.24(9)
_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      183(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating unit'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8815
_diffrn_reflns_theta_full        26.22
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  563
_diffrn_standards_number         239
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  0.7019
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+0.4415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0426
_reflns_number_gt                2132
_reflns_number_total             2186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            27_9_1.cif
_cod_data_source_block           natb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               1551740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
C1 C 0.77116(16) 0.31659(17) 1.24925(14) 0.0336(3) Uani 1 1 d .
H1A H 0.7437 0.2259 1.2511 0.040 Uiso 1 1 calc R
H1B H 0.7924 0.3491 1.3349 0.040 Uiso 1 1 calc R
C2 C 0.88715(16) 0.38482(18) 1.16835(15) 0.0359(4) Uani 1 1 d .
H2A H 0.9167 0.4760 1.1676 0.043 Uiso 1 1 calc R
H2B H 0.9555 0.3726 1.2014 0.043 Uiso 1 1 calc R
C3 C 0.92624(15) 0.29887(15) 0.99173(15) 0.0310(3) Uani 1 1 d .
H3 H 0.9956 0.3089 1.0394 0.037 Uiso 1 1 calc R
C4 C 0.91217(16) 0.24539(15) 0.86887(15) 0.0308(3) Uani 1 1 d .
C5 C 0.80565(16) 0.21092(14) 0.79337(14) 0.0288(3) Uani 1 1 d .
C6 C 0.80716(18) 0.17097(16) 0.66953(15) 0.0346(4) Uani 1 1 d .
C7 C 0.9092(2) 0.16211(19) 0.62986(18) 0.0437(4) Uani 1 1 d .
H7 H 0.9102 0.1369 0.5470 0.052 Uiso 1 1 calc R
C8 C 1.0103(2) 0.1885(2) 0.7061(2) 0.0482(5) Uani 1 1 d .
H8 H 1.0775 0.1782 0.6769 0.058 Uiso 1 1 calc R
C9 C 1.01137(18) 0.22979(19) 0.82482(19) 0.0408(4) Uani 1 1 d .
H9 H 1.0801 0.2480 0.8778 0.049 Uiso 1 1 calc R
C10 C 0.6987(2) 0.1430(2) 0.58599(17) 0.0457(4) Uani 1 1 d .
H10A H 0.7118 0.1151 0.5052 0.069 Uiso 1 1 calc R
H10B H 0.6927 0.2190 0.5754 0.069 Uiso 1 1 calc R
H10C H 0.6207 0.0765 0.6228 0.069 Uiso 1 1 calc R
N1 N 0.85448(13) 0.33383(13) 1.04202(12) 0.0297(3) Uani 1 1 d .
N2 N 0.6667 0.3333 1.2029(2) 0.0287(5) Uani 1 3 d S
O1 O 0.70691(11) 0.21278(11) 0.83326(11) 0.0328(2) Uani 1 1 d .
Tb1 Tb 0.6667 0.3333 0.953117(10) 0.02502(5) Uani 1 3 d S
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'
Tb Tb -0.1723 4.1537 '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
N2 C1 C2 111.54(14) . .
N2 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N2 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N1 C2 C1 108.56(14) . .
N1 C2 H2A 110.0 . .
C1 C2 H2A 110.0 . .
N1 C2 H2B 110.0 . .
C1 C2 H2B 110.0 . .
H2A C2 H2B 108.4 . .
N1 C3 C4 126.45(15) . .
N1 C3 H3 116.8 . .
C4 C3 H3 116.8 . .
C9 C4 C5 119.88(16) . .
C9 C4 C3 117.08(16) . .
C5 C4 C3 123.03(15) . .
O1 C5 C4 122.39(14) . .
O1 C5 C6 119.33(15) . .
C4 C5 C6 118.28(15) . .
C7 C6 C5 119.11(17) . .
C7 C6 C10 122.21(16) . .
C5 C6 C10 118.66(16) . .
C6 C7 C8 122.67(17) . .
C6 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C9 C8 C7 118.82(18) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C8 C9 C4 121.03(18) . .
C8 C9 H9 119.5 . .
C4 C9 H9 119.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C3 N1 C2 116.74(14) . .
C3 N1 Tb1 128.84(11) . .
C2 N1 Tb1 114.40(10) . .
C1 N2 C1 109.22(10) . 3_665
C1 N2 C1 109.22(10) . 2_655
C1 N2 C1 109.22(10) 3_665 2_655
C1 N2 Tb1 109.72(10) . .
C1 N2 Tb1 109.72(10) 3_665 .
C1 N2 Tb1 109.72(10) 2_655 .
C5 O1 Tb1 137.15(11) . .
O1 Tb1 O1 88.91(5) . 2_655
O1 Tb1 O1 88.91(5) . 3_665
O1 Tb1 O1 88.91(5) 2_655 3_665
O1 Tb1 N1 73.14(4) . .
O1 Tb1 N1 91.03(5) 2_655 .
O1 Tb1 N1 162.04(5) 3_665 .
O1 Tb1 N1 91.03(5) . 3_665
O1 Tb1 N1 162.04(5) 2_655 3_665
O1 Tb1 N1 73.14(4) 3_665 3_665
N1 Tb1 N1 106.13(3) . 3_665
O1 Tb1 N1 162.04(5) . 2_655
O1 Tb1 N1 73.14(4) 2_655 2_655
O1 Tb1 N1 91.03(4) 3_665 2_655
N1 Tb1 N1 106.13(3) . 2_655
N1 Tb1 N1 106.13(3) 3_665 2_655
O1 Tb1 N2 126.03(3) . .
O1 Tb1 N2 126.03(3) 2_655 .
O1 Tb1 N2 126.03(3) 3_665 .
N1 Tb1 N2 67.37(3) . .
N1 Tb1 N2 67.37(3) 3_665 .
N1 Tb1 N2 67.37(3) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.4853(18) .
C1 C2 1.518(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 N1 1.472(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 N1 1.279(2) .
C3 C4 1.453(2) .
C3 H3 0.9500 .
C4 C9 1.408(2) .
C4 C5 1.416(2) .
C5 O1 1.298(2) .
C5 C6 1.429(2) .
C6 C7 1.380(3) .
C6 C10 1.501(3) .
C7 C8 1.387(3) .
C7 H7 0.9500 .
C8 C9 1.378(3) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N1 Tb1 2.4969(14) .
N2 C1 1.4853(18) 3_665
N2 C1 1.4853(18) 2_655
N2 Tb1 2.700(2) .
O1 Tb1 2.2022(11) .
Tb1 O1 2.2022(11) 2_655
Tb1 O1 2.2022(11) 3_665
Tb1 N1 2.4969(14) 3_665
Tb1 N1 2.4969(14) 2_655
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_4
N2 C1 C2 N1 -59.95(19) . .
N1 C3 C4 C9 171.27(17) . .
N1 C3 C4 C5 -7.9(3) . .
C9 C4 C5 O1 173.73(16) . .
C3 C4 C5 O1 -7.1(2) . .
C9 C4 C5 C6 -5.3(2) . .
C3 C4 C5 C6 173.84(15) . .
O1 C5 C6 C7 -176.23(16) . .
C4 C5 C6 C7 2.8(2) . .
O1 C5 C6 C10 5.2(2) . .
C4 C5 C6 C10 -175.74(16) . .
C5 C6 C7 C8 1.1(3) . .
C10 C6 C7 C8 179.61(19) . .
C6 C7 C8 C9 -2.5(3) . .
C7 C8 C9 C4 0.0(3) . .
C5 C4 C9 C8 4.0(3) . .
C3 C4 C9 C8 -175.20(18) . .
C4 C3 N1 C2 179.63(16) . .
C4 C3 N1 Tb1 -2.2(3) . .
C1 C2 N1 C3 -128.81(16) . .
C1 C2 N1 Tb1 52.75(16) . .
C2 C1 N2 C1 157.24(15) . 3_665
C2 C1 N2 C1 -83.4(2) . 2_655
C2 C1 N2 Tb1 36.93(14) . .
C4 C5 O1 Tb1 38.7(2) . .
C6 C5 O1 Tb1 -142.26(13) . .
C5 O1 Tb1 O1 55.94(18) . 2_655
C5 O1 Tb1 O1 144.86(14) . 3_665
C5 O1 Tb1 N1 -35.47(15) . .
C5 O1 Tb1 N1 -142.03(15) . 3_665
C5 O1 Tb1 N1 54.9(2) . 2_655
C5 O1 Tb1 N2 -79.60(16) . .
C3 N1 Tb1 O1 15.52(14) . .
C2 N1 Tb1 O1 -166.27(12) . .
C3 N1 Tb1 O1 -73.03(15) . 2_655
C2 N1 Tb1 O1 105.18(11) . 2_655
C3 N1 Tb1 O1 16.6(2) . 3_665
C2 N1 Tb1 O1 -165.20(14) . 3_665
C3 N1 Tb1 N1 101.61(16) . 3_665
C2 N1 Tb1 N1 -80.18(10) . 3_665
C3 N1 Tb1 N1 -145.76(15) . 2_655
C2 N1 Tb1 N1 32.45(12) . 2_655
C3 N1 Tb1 N2 157.92(15) . .
C2 N1 Tb1 N2 -23.87(10) . .
C1 N2 Tb1 O1 38.76(9) . .
C1 N2 Tb1 O1 -81.24(9) 3_665 .
C1 N2 Tb1 O1 158.76(9) 2_655 .
C1 N2 Tb1 O1 -81.24(9) . 2_655
C1 N2 Tb1 O1 158.76(9) 3_665 2_655
C1 N2 Tb1 O1 38.76(9) 2_655 2_655
C1 N2 Tb1 O1 158.76(9) . 3_665
C1 N2 Tb1 O1 38.76(9) 3_665 3_665
C1 N2 Tb1 O1 -81.24(9) 2_655 3_665
C1 N2 Tb1 N1 -7.45(8) . .
C1 N2 Tb1 N1 -127.45(8) 3_665 .
C1 N2 Tb1 N1 112.55(8) 2_655 .
C1 N2 Tb1 N1 112.55(8) . 3_665
C1 N2 Tb1 N1 -7.45(8) 3_665 3_665
C1 N2 Tb1 N1 -127.45(8) 2_655 3_665
C1 N2 Tb1 N1 -127.45(8) . 2_655
C1 N2 Tb1 N1 112.55(8) 3_665 2_655
C1 N2 Tb1 N1 -7.45(8) 2_655 2_655
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303019
