#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:15:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179960 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/54/7025453.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_7025453
loop_
_publ_author_name
'Lin, Po-Heng'
'Leclère, Mathieu'
'Long, Jérôme'
'Burchell, Tara J.'
'Korobkov, Ilia'
'Clérac, Rodolphe'
'Murugesu, Muralee'
_publ_section_title
;
 Fluorescent dialdehyde ligand for the encapsulation of dinuclear
 luminescent lanthanide complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5698
_journal_page_last               5704
_journal_paper_doi               10.1039/c000978d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C51 H37 N O19 Tb2'
_chemical_formula_weight         1285.66
_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                101.563(8)
_cell_angle_beta                 105.130(5)
_cell_angle_gamma                103.030(5)
_cell_formula_units_Z            1
_cell_length_a                   8.578(3)
_cell_length_b                   12.076(6)
_cell_length_c                   12.679(4)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1187.3(8)
_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      202(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1071
_diffrn_reflns_av_sigmaI/netI    0.1654
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_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            9778
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.052
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0655
_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)+(0.0637P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                2608
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000978d.txt
_cod_data_source_block           sada
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025453
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
Tb1 Tb 0.66343(7) 0.15769(6) 0.06076(5) 0.0331(2) Uani 1 1 d . . .
O1 O 0.9167(9) 0.3167(8) 0.1162(7) 0.042(2) Uani 1 1 d . . .
O2 O 0.7542(9) 0.2213(7) 0.2520(7) 0.037(2) Uani 1 1 d . . .
O3 O 0.7848(14) 0.1864(10) 0.5690(9) 0.078(3) Uani 1 1 d . . .
O4 O 0.8922(10) 0.0676(8) 0.1101(7) 0.046(2) Uani 1 1 d . . .
O5 O 0.5641(9) -0.0240(7) 0.0956(6) 0.0312(19) Uani 1 1 d . . .
O6 O 0.2493(10) -0.1328(7) 0.1106(7) 0.040(2) Uani 1 1 d . . .
O7 O 0.4105(10) 0.1758(7) 0.1059(7) 0.042(2) Uani 1 1 d . . .
O8 O 0.5757(10) 0.2927(8) -0.0192(7) 0.041(2) Uani 1 1 d . . .
O9 O 0.5613(12) 0.4889(10) -0.2390(9) 0.069(3) Uani 1 1 d . . .
C1 C 1.0218(15) 0.3754(11) 0.2069(11) 0.040(3) Uani 1 1 d . . .
H1A H 1.1146 0.4334 0.2037 0.048 Uiso 1 1 calc R . .
C2 C 1.0216(15) 0.3670(12) 0.3178(11) 0.041(3) Uani 1 1 d . . .
C3 C 1.1643(16) 0.4376(12) 0.4105(11) 0.049(4) Uani 1 1 d . . .
H3A H 1.2519 0.4914 0.3974 0.058 Uiso 1 1 calc R . .
C4 C 1.1798(18) 0.4305(15) 0.5192(12) 0.063(5) Uani 1 1 d . . .
H4A H 1.2747 0.4808 0.5814 0.076 Uiso 1 1 calc R . .
C5 C 1.0546(19) 0.3488(14) 0.5362(11) 0.056(4) Uani 1 1 d . . .
H5A H 1.0676 0.3421 0.6112 0.067 Uiso 1 1 calc R . .
C6 C 0.9114(15) 0.2762(12) 0.4497(10) 0.039(3) Uani 1 1 d . . .
C7 C 0.8880(14) 0.2830(11) 0.3353(10) 0.033(3) Uani 1 1 d . . .
C8 C 0.7828(18) 0.1931(13) 0.4749(12) 0.053(4) Uani 1 1 d . . .
H8A H 0.6906 0.1404 0.4124 0.063 Uiso 1 1 calc R . .
C9 C 0.9203(15) 0.0126(13) 0.1812(12) 0.049(4) Uani 1 1 d . . .
H9A H 1.0286 0.0005 0.2022 0.058 Uiso 1 1 calc R . .
C10 C 0.8008(14) -0.0360(11) 0.2365(10) 0.036(3) Uani 1 1 d . . .
C11 C 0.8624(16) -0.0717(11) 0.3318(10) 0.045(4) Uani 1 1 d . . .
H11A H 0.9791 -0.0657 0.3584 0.054 Uiso 1 1 calc R . .
C12 C 0.7571(19) -0.1162(13) 0.3896(11) 0.054(4) Uani 1 1 d . . .
H12A H 0.8016 -0.1384 0.4564 0.064 Uiso 1 1 calc R . .
C13 C 0.5869(17) -0.1278(11) 0.3488(10) 0.045(3) Uani 1 1 d . . .
H13A H 0.5149 -0.1549 0.3898 0.054 Uiso 1 1 calc R . .
C14 C 0.5191(14) -0.1005(10) 0.2484(9) 0.031(3) Uani 1 1 d . . .
C15 C 0.6250(14) -0.0543(11) 0.1904(9) 0.033(3) Uani 1 1 d . . .
C16 C 0.3346(15) -0.1269(11) 0.2064(11) 0.042(3) Uani 1 1 d . . .
H16A H 0.2758 -0.1407 0.2587 0.050 Uiso 1 1 calc R . .
C17 C 0.2972(17) 0.2168(12) 0.0681(10) 0.046(4) Uani 1 1 d . . .
H17A H 0.2027 0.2037 0.0947 0.055 Uiso 1 1 calc R . .
C18 C 0.2966(14) 0.2850(11) -0.0156(10) 0.034(3) Uani 1 1 d . . .
C19 C 0.1499(17) 0.3168(13) -0.0552(11) 0.051(4) Uani 1 1 d . . .
H19A H 0.0546 0.2885 -0.0327 0.061 Uiso 1 1 calc R . .
C20 C 0.1422(18) 0.3898(13) -0.1277(12) 0.057(4) Uani 1 1 d . . .
H20A H 0.0434 0.4133 -0.1525 0.069 Uiso 1 1 calc R . .
C21 C 0.2796(16) 0.4279(12) -0.1636(11) 0.043(3) Uani 1 1 d . . .
H21A H 0.2740 0.4779 -0.2127 0.052 Uiso 1 1 calc R . .
C22 C 0.4253(15) 0.3944(11) -0.1290(10) 0.037(3) Uani 1 1 d . . .
C23 C 0.4384(16) 0.3220(11) -0.0516(10) 0.037(3) Uani 1 1 d . . .
C24 C 0.5628(17) 0.4326(12) -0.1699(11) 0.049(4) Uani 1 1 d . . .
H24A H 0.6631 0.4124 -0.1406 0.059 Uiso 1 1 calc R . .
N30 N 0.491(4) 0.316(3) 0.387(4) 0.124(13) Uani 0.50 1 d PDU A 1
C31 C 0.398(5) 0.226(3) 0.362(5) 0.103(14) Uani 0.50 1 d PDU A 1
C32 C 0.286(5) 0.108(3) 0.346(4) 0.109(14) Uani 0.50 1 d PDU A 1
H32A H 0.2416 0.0653 0.2652 0.163 Uiso 0.50 1 calc PR A 1
H32B H 0.1921 0.1160 0.3746 0.163 Uiso 0.50 1 calc PR A 1
H32C H 0.3497 0.0637 0.3883 0.163 Uiso 0.50 1 calc PR A 1
O40 O 0.361(3) 0.1227(19) 0.3046(18) 0.052(5) Uani 0.50 1 d PDU B 2
H40 H 0.3959 0.1359 0.2509 0.078 Uiso 0.50 1 calc PR B 2
C40 C 0.347(5) 0.226(3) 0.366(4) 0.068(10) Uani 0.50 1 d PDU B 2
H40A H 0.4094 0.2413 0.4470 0.102 Uiso 0.50 1 calc PR B 2
H40B H 0.2274 0.2186 0.3572 0.102 Uiso 0.50 1 calc PR B 2
H40C H 0.3934 0.2924 0.3388 0.102 Uiso 0.50 1 calc PR B 2
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'
O O 0.0106 0.0060 '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'
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
O8 Tb1 O2 112.0(3) . .
O8 Tb1 O5 142.4(3) . .
O2 Tb1 O5 82.3(3) . .
O8 Tb1 O5 82.4(3) . 2_655
O2 Tb1 O5 142.1(3) . 2_655
O5 Tb1 O5 67.7(3) . 2_655
O8 Tb1 O1 77.3(3) . .
O2 Tb1 O1 72.7(3) . .
O5 Tb1 O1 139.9(2) . .
O5 Tb1 O1 144.9(3) 2_655 .
O8 Tb1 O7 72.5(3) . .
O2 Tb1 O7 76.6(3) . .
O5 Tb1 O7 77.8(3) . .
O5 Tb1 O7 74.9(3) 2_655 .
O1 Tb1 O7 124.0(3) . .
O8 Tb1 O4 145.9(3) . .
O2 Tb1 O4 78.3(3) . .
O5 Tb1 O4 69.2(3) . .
O5 Tb1 O4 109.9(3) 2_655 .
O1 Tb1 O4 75.2(3) . .
O7 Tb1 O4 140.7(3) . .
O8 Tb1 O6 77.0(3) . 2_655
O2 Tb1 O6 145.1(3) . 2_655
O5 Tb1 O6 111.6(3) . 2_655
O5 Tb1 O6 70.7(3) 2_655 2_655
O1 Tb1 O6 77.0(3) . 2_655
O7 Tb1 O6 136.4(3) . 2_655
O4 Tb1 O6 77.5(3) . 2_655
O8 Tb1 Tb1 113.2(2) . 2_655
O2 Tb1 Tb1 113.5(2) . 2_655
O5 Tb1 Tb1 34.08(17) . 2_655
O5 Tb1 Tb1 33.59(17) 2_655 2_655
O1 Tb1 Tb1 162.3(2) . 2_655
O7 Tb1 Tb1 73.5(2) . 2_655
O4 Tb1 Tb1 89.6(2) . 2_655
O6 Tb1 Tb1 91.1(2) 2_655 2_655
C1 O1 Tb1 134.4(8) . .
C7 O2 Tb1 140.4(8) . .
C9 O4 Tb1 128.9(8) . .
C15 O5 Tb1 126.1(7) . .
C15 O5 Tb1 121.5(7) . 2_655
Tb1 O5 Tb1 112.3(3) . 2_655
C16 O6 Tb1 126.6(7) . 2_655
C17 O7 Tb1 134.4(8) . .
C23 O8 Tb1 138.6(8) . .
O1 C1 C2 127.4(12) . .
O1 C1 H1A 116.3 . .
C2 C1 H1A 116.3 . .
C3 C2 C1 117.4(12) . .
C3 C2 C7 120.2(11) . .
C1 C2 C7 122.2(11) . .
C4 C3 C2 121.6(14) . .
C4 C3 H3A 119.2 . .
C2 C3 H3A 119.2 . .
C3 C4 C5 118.5(13) . .
C3 C4 H4A 120.8 . .
C5 C4 H4A 120.8 . .
C4 C5 C6 123.3(13) . .
C4 C5 H5A 118.3 . .
C6 C5 H5A 118.3 . .
C5 C6 C7 120.0(13) . .
C5 C6 C8 120.1(12) . .
C7 C6 C8 119.9(11) . .
O2 C7 C6 122.9(12) . .
O2 C7 C2 120.7(11) . .
C6 C7 C2 116.4(11) . .
O3 C8 C6 125.0(14) . .
O3 C8 H8A 117.5 . .
C6 C8 H8A 117.5 . .
O4 C9 C10 125.5(11) . .
O4 C9 H9A 117.2 . .
C10 C9 H9A 117.2 . .
C11 C10 C15 119.7(12) . .
C11 C10 C9 118.2(11) . .
C15 C10 C9 121.9(11) . .
C10 C11 C12 121.3(11) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C13 C12 C11 119.1(11) . .
C13 C12 H12A 120.4 . .
C11 C12 H12A 120.4 . .
C12 C13 C14 120.9(13) . .
C12 C13 H13A 119.5 . .
C14 C13 H13A 119.5 . .
C13 C14 C15 120.2(11) . .
C13 C14 C16 116.7(11) . .
C15 C14 C16 123.1(10) . .
O5 C15 C14 121.5(10) . .
O5 C15 C10 119.9(11) . .
C14 C15 C10 118.5(11) . .
O6 C16 C14 126.3(11) . .
O6 C16 H16A 116.9 . .
C14 C16 H16A 116.9 . .
O7 C17 C18 124.6(12) . .
O7 C17 H17A 117.7 . .
C18 C17 H17A 117.7 . .
C19 C18 C23 120.9(12) . .
C19 C18 C17 116.3(12) . .
C23 C18 C17 122.8(10) . .
C20 C19 C18 120.5(14) . .
C20 C19 H19A 119.7 . .
C18 C19 H19A 119.7 . .
C21 C20 C19 119.7(12) . .
C21 C20 H20A 120.2 . .
C19 C20 H20A 120.2 . .
C20 C21 C22 121.2(12) . .
C20 C21 H21A 119.4 . .
C22 C21 H21A 119.4 . .
C21 C22 C24 119.8(12) . .
C21 C22 C23 120.2(12) . .
C24 C22 C23 120.0(11) . .
O8 C23 C18 123.2(11) . .
O8 C23 C22 119.4(11) . .
C18 C23 C22 117.4(11) . .
O9 C24 C22 125.0(13) . .
O9 C24 H24A 117.5 . .
C22 C24 H24A 117.5 . .
N30 C31 C32 172(7) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C40 O40 H40 109.5 . .
O40 C40 H40A 109.5 . .
O40 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
O40 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O8 2.252(8) .
Tb1 O2 2.253(8) .
Tb1 O5 2.341(8) .
Tb1 O5 2.371(7) 2_655
Tb1 O1 2.384(8) .
Tb1 O7 2.428(8) .
Tb1 O4 2.453(9) .
Tb1 O6 2.462(8) 2_655
Tb1 Tb1 3.914(2) 2_655
O1 C1 1.218(14) .
O2 C7 1.286(12) .
O3 C8 1.208(15) .
O4 C9 1.229(15) .
O5 C15 1.336(12) .
O5 Tb1 2.371(7) 2_655
O6 C16 1.223(13) .
O6 Tb1 2.462(8) 2_655
O7 C17 1.220(14) .
O8 C23 1.294(14) .
O9 C24 1.211(14) .
C1 C2 1.429(17) .
C1 H1A 0.9500 .
C2 C3 1.408(17) .
C2 C7 1.446(17) .
C3 C4 1.372(19) .
C3 H3A 0.9500 .
C4 C5 1.38(2) .
C4 H4A 0.9500 .
C5 C6 1.380(18) .
C5 H5A 0.9500 .
C6 C7 1.433(16) .
C6 C8 1.462(19) .
C8 H8A 0.9500 .
C9 C10 1.468(18) .
C9 H9A 0.9500 .
C10 C11 1.380(16) .
C10 C15 1.415(15) .
C11 C12 1.389(19) .
C11 H11A 0.9500 .
C12 C13 1.380(18) .
C12 H12A 0.9500 .
C13 C14 1.391(15) .
C13 H13A 0.9500 .
C14 C15 1.401(16) .
C14 C16 1.468(16) .
C16 H16A 0.9500 .
C17 C18 1.467(17) .
C17 H17A 0.9500 .
C18 C19 1.396(17) .
C18 C23 1.419(16) .
C19 C20 1.395(18) .
C19 H19A 0.9500 .
C20 C21 1.388(18) .
C20 H20A 0.9500 .
C21 C22 1.390(17) .
C21 H21A 0.9500 .
C22 C24 1.430(18) .
C22 C23 1.438(16) .
C24 H24A 0.9500 .
N30 C31 1.116(9) .
C31 C32 1.472(9) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
O40 C40 1.387(19) .
O40 H40 0.8400 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
