#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:15:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179960 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/54/7025454.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_7025454
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            'C52 H36 Dy2 N2 O18'
_chemical_formula_weight         1301.83
_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                102.5400(10)
_cell_angle_beta                 103.8380(10)
_cell_angle_gamma                101.5840(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6231(10)
_cell_length_b                   12.0349(13)
_cell_length_c                   12.5501(14)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    202(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1189.8(2)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11365
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  0.5274
_exptl_absorpt_correction_T_min  0.3358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.119
_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     335
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0301
_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)+(0.0441P)²+0.8520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                4194
_reflns_number_total             4803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000978d.txt
_cod_data_source_block           sad
_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               7025454
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
Dy1 Dy 0.16078(2) 0.154713(19) 0.059154(17) 0.02960(8) Uani 1 1 d .
O1 O -0.0813(4) 0.1806(3) 0.1131(3) 0.0416(8) Uani 1 1 d .
O2 O 0.0774(4) 0.2930(3) -0.0168(3) 0.0370(7) Uani 1 1 d .
O3 O 0.0620(5) 0.4793(4) -0.2471(4) 0.0662(12) Uani 1 1 d .
O4 O 0.4082(4) 0.3104(3) 0.1100(3) 0.0395(8) Uani 1 1 d .
O5 O 0.2514(4) 0.2194(3) 0.2523(3) 0.0355(7) Uani 1 1 d .
O6 O 0.2852(6) 0.1865(4) 0.5712(3) 0.0698(13) Uani 1 1 d .
O7 O 0.2444(4) 0.1250(3) -0.1146(3) 0.0382(7) Uani 1 1 d .
O8 O -0.0616(4) 0.0241(3) -0.0940(2) 0.0311(6) Uani 1 1 d .
O9 O -0.3858(4) -0.0606(3) -0.1002(3) 0.0406(8) Uani 1 1 d .
C1 C -0.1942(6) 0.2201(5) 0.0717(4) 0.0428(12) Uani 1 1 d .
H1A H -0.2900 0.2050 0.0967 0.051 Uiso 1 1 calc R
C2 C -0.1982(6) 0.2872(4) -0.0112(4) 0.0378(10) Uani 1 1 d .
C3 C -0.3452(7) 0.3197(5) -0.0518(5) 0.0482(13) Uani 1 1 d .
H3A H -0.4387 0.2942 -0.0270 0.058 Uiso 1 1 calc R
C4 C -0.3545(7) 0.3882(6) -0.1273(5) 0.0550(14) Uani 1 1 d .
H4A H -0.4532 0.4107 -0.1532 0.066 Uiso 1 1 calc R
C5 C -0.2201(7) 0.4234(5) -0.1644(5) 0.0488(13) Uani 1 1 d .
H5A H -0.2271 0.4711 -0.2157 0.059 Uiso 1 1 calc R
C6 C -0.0738(6) 0.3911(4) -0.1292(4) 0.0385(11) Uani 1 1 d .
C7 C -0.0579(6) 0.3228(4) -0.0497(4) 0.0340(10) Uani 1 1 d .
C8 C 0.0636(7) 0.4271(5) -0.1737(5) 0.0499(13) Uani 1 1 d .
H8A H 0.1636 0.4083 -0.1429 0.060 Uiso 1 1 calc R
C9 C 0.5141(6) 0.3691(4) 0.2019(4) 0.0399(11) Uani 1 1 d .
H9A H 0.6039 0.4262 0.1972 0.048 Uiso 1 1 calc R
C10 C 0.5159(6) 0.3603(4) 0.3134(4) 0.0363(10) Uani 1 1 d .
C11 C 0.6520(6) 0.4300(5) 0.4049(5) 0.0472(12) Uani 1 1 d .
H11A H 0.7353 0.4849 0.3910 0.057 Uiso 1 1 calc R
C12 C 0.6700(7) 0.4222(5) 0.5151(5) 0.0531(14) Uani 1 1 d .
H12A H 0.7642 0.4701 0.5762 0.064 Uiso 1 1 calc R
C13 C 0.5464(7) 0.3422(5) 0.5339(4) 0.0483(13) Uani 1 1 d .
H13A H 0.5586 0.3352 0.6092 0.058 Uiso 1 1 calc R
C14 C 0.4077(6) 0.2729(4) 0.4484(4) 0.0373(10) Uani 1 1 d .
C15 C 0.3845(6) 0.2800(4) 0.3331(4) 0.0321(9) Uani 1 1 d .
C16 C 0.2826(7) 0.1914(5) 0.4752(4) 0.0441(12) Uani 1 1 d .
H16A H 0.1933 0.1387 0.4133 0.053 Uiso 1 1 calc R
C17 C 0.1603(6) 0.1185(4) -0.2112(4) 0.0392(11) Uani 1 1 d .
H17A H 0.2180 0.1288 -0.2656 0.047 Uiso 1 1 calc R
C18 C -0.0189(6) 0.0965(4) -0.2500(4) 0.0338(10) Uani 1 1 d .
C19 C -0.0912(7) 0.1227(4) -0.3516(4) 0.0441(12) Uani 1 1 d .
H19A H -0.0223 0.1486 -0.3951 0.053 Uiso 1 1 calc R
C20 C -0.2582(7) 0.1121(5) -0.3896(4) 0.0479(13) Uani 1 1 d .
H20A H -0.3034 0.1320 -0.4575 0.058 Uiso 1 1 calc R
C21 C -0.3595(6) 0.0721(5) -0.3284(4) 0.0428(12) Uani 1 1 d .
H21A H -0.4744 0.0669 -0.3533 0.051 Uiso 1 1 calc R
C22 C -0.2955(6) 0.0390(4) -0.2298(4) 0.0344(10) Uani 1 1 d .
C23 C -0.1241(5) 0.0523(4) -0.1889(4) 0.0303(9) Uani 1 1 d .
C24 C -0.4115(6) -0.0059(5) -0.1704(4) 0.0408(11) Uani 1 1 d .
H24A H -0.5171 0.0094 -0.1888 0.049 Uiso 1 1 calc R
N40 N 0.7693(9) 0.1219(7) 0.3492(6) 0.097(2) Uani 1 1 d .
C40 C 0.8616(8) 0.2072(6) 0.3635(5) 0.0599(15) Uani 1 1 d .
C41 C 0.9821(8) 0.3170(6) 0.3836(6) 0.0676(17) Uani 1 1 d .
H41A H 1.0215 0.3578 0.4655 0.101 Uiso 1 1 calc R
H41B H 0.9312 0.3668 0.3417 0.101 Uiso 1 1 calc R
H41C H 1.0758 0.3013 0.3572 0.101 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'
Dy Dy -0.1892 4.4098 '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
O2 Dy1 O5 111.30(12) . .
O2 Dy1 O8 142.36(11) . 2
O5 Dy1 O8 82.79(11) . 2
O2 Dy1 O8 83.40(11) . .
O5 Dy1 O8 142.11(10) . .
O8 Dy1 O8 66.95(11) 2 .
O2 Dy1 O4 76.10(11) . .
O5 Dy1 O4 72.83(11) . .
O8 Dy1 O4 140.95(11) 2 .
O8 Dy1 O4 144.79(10) . .
O2 Dy1 O1 72.97(11) . .
O5 Dy1 O1 75.76(11) . .
O8 Dy1 O1 77.50(11) 2 .
O8 Dy1 O1 75.83(11) . .
O4 Dy1 O1 123.15(12) . .
O2 Dy1 O7 77.56(11) . .
O5 Dy1 O7 145.00(11) . .
O8 Dy1 O7 111.34(11) 2 .
O8 Dy1 O7 70.69(10) . .
O4 Dy1 O7 77.07(11) . .
O1 Dy1 O7 137.34(11) . .
O2 Dy1 O9 144.65(11) . 2
O5 Dy1 O9 79.10(11) . 2
O8 Dy1 O9 70.49(11) 2 2
O8 Dy1 O9 109.49(11) . 2
O4 Dy1 O9 75.20(12) . 2
O1 Dy1 O9 141.29(11) . 2
O7 Dy1 O9 76.28(11) . 2
O2 Dy1 Dy1 113.70(8) . 2
O5 Dy1 Dy1 113.68(8) . 2
O8 Dy1 Dy1 33.75(7) 2 2
O8 Dy1 Dy1 33.21(7) . 2
O4 Dy1 Dy1 162.83(8) . 2
O1 Dy1 Dy1 73.94(9) . 2
O7 Dy1 Dy1 90.97(8) . 2
O9 Dy1 Dy1 90.15(8) 2 2
C1 O1 Dy1 131.7(3) . .
C7 O2 Dy1 138.2(3) . .
C9 O4 Dy1 134.1(3) . .
C15 O5 Dy1 139.4(3) . .
C17 O7 Dy1 127.1(3) . .
C23 O8 Dy1 124.3(3) . 2
C23 O8 Dy1 122.6(3) . .
Dy1 O8 Dy1 113.05(11) 2 .
C24 O9 Dy1 127.1(3) . 2
O1 C1 C2 127.3(4) . .
O1 C1 H1A 116.4 . .
C2 C1 H1A 116.4 . .
C3 C2 C7 120.2(5) . .
C3 C2 C1 117.9(4) . .
C7 C2 C1 121.9(4) . .
C4 C3 C2 120.7(5) . .
C4 C3 H3A 119.6 . .
C2 C3 H3A 119.6 . .
C5 C4 C3 119.5(5) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C4 C5 C6 122.0(5) . .
C4 C5 H5A 119.0 . .
C6 C5 H5A 119.0 . .
C5 C6 C7 120.2(5) . .
C5 C6 C8 120.1(5) . .
C7 C6 C8 119.7(5) . .
O2 C7 C6 120.4(4) . .
O2 C7 C2 122.3(4) . .
C6 C7 C2 117.3(4) . .
O3 C8 C6 126.0(5) . .
O3 C8 H8A 117.0 . .
C6 C8 H8A 117.0 . .
O4 C9 C10 127.3(4) . .
O4 C9 H9A 116.3 . .
C10 C9 H9A 116.3 . .
C11 C10 C9 118.1(4) . .
C11 C10 C15 119.9(4) . .
C9 C10 C15 122.0(4) . .
C12 C11 C10 122.3(5) . .
C12 C11 H11A 118.8 . .
C10 C11 H11A 118.8 . .
C11 C12 C13 118.0(5) . .
C11 C12 H12A 121.0 . .
C13 C12 H12A 121.0 . .
C14 C13 C12 122.8(5) . .
C14 C13 H13A 118.6 . .
C12 C13 H13A 118.6 . .
C13 C14 C15 120.5(5) . .
C13 C14 C16 119.5(4) . .
C15 C14 C16 119.9(4) . .
O5 C15 C14 121.5(4) . .
O5 C15 C10 122.1(4) . .
C14 C15 C10 116.4(4) . .
O6 C16 C14 124.3(5) . .
O6 C16 H16A 117.8 . .
C14 C16 H16A 117.8 . .
O7 C17 C18 126.2(4) . .
O7 C17 H17A 116.9 . .
C18 C17 H17A 116.9 . .
C19 C18 C23 118.4(4) . .
C19 C18 C17 118.6(4) . .
C23 C18 C17 122.9(4) . .
C20 C19 C18 122.1(5) . .
C20 C19 H19A 119.0 . .
C18 C19 H19A 119.0 . .
C19 C20 C21 119.3(5) . .
C19 C20 H20A 120.3 . .
C21 C20 H20A 120.3 . .
C20 C21 C22 121.1(5) . .
C20 C21 H21A 119.5 . .
C22 C21 H21A 119.5 . .
C21 C22 C23 119.8(4) . .
C21 C22 C24 118.2(4) . .
C23 C22 C24 122.0(4) . .
O8 C23 C22 120.4(4) . .
O8 C23 C18 120.5(4) . .
C22 C23 C18 119.2(4) . .
O9 C24 C22 126.6(4) . .
O9 C24 H24A 116.7 . .
C22 C24 H24A 116.7 . .
N40 C40 C41 179.2(8) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.244(3) .
Dy1 O5 2.263(3) .
Dy1 O8 2.324(3) 2
Dy1 O8 2.357(3) .
Dy1 O4 2.386(3) .
Dy1 O1 2.400(3) .
Dy1 O7 2.433(3) .
Dy1 O9 2.444(3) 2
Dy1 Dy1 3.9043(5) 2
O1 C1 1.223(6) .
O2 C7 1.289(6) .
O3 C8 1.220(6) .
O4 C9 1.244(6) .
O5 C15 1.289(5) .
O6 C16 1.215(6) .
O7 C17 1.232(6) .
O8 C23 1.330(5) .
O8 Dy1 2.324(3) 2
O9 C24 1.214(6) .
O9 Dy1 2.444(3) 2
C1 C2 1.447(7) .
C1 H1A 0.9500 .
C2 C3 1.412(7) .
C2 C7 1.429(7) .
C3 C4 1.383(8) .
C3 H3A 0.9500 .
C4 C5 1.374(8) .
C4 H4A 0.9500 .
C5 C6 1.394(7) .
C5 H5A 0.9500 .
C6 C7 1.424(7) .
C6 C8 1.455(7) .
C8 H8A 0.9500 .
C9 C10 1.422(7) .
C9 H9A 0.9500 .
C10 C11 1.394(7) .
C10 C15 1.441(6) .
C11 C12 1.380(8) .
C11 H11A 0.9500 .
C12 C13 1.388(8) .
C12 H12A 0.9500 .
C13 C14 1.369(7) .
C13 H13A 0.9500 .
C14 C15 1.437(6) .
C14 C16 1.459(7) .
C16 H16A 0.9500 .
C17 C18 1.454(7) .
C17 H17A 0.9500 .
C18 C19 1.409(6) .
C18 C23 1.418(6) .
C19 C20 1.375(8) .
C19 H19A 0.9500 .
C20 C21 1.377(8) .
C20 H20A 0.9500 .
C21 C22 1.404(6) .
C21 H21A 0.9500 .
C22 C23 1.407(6) .
C22 C24 1.470(7) .
C24 H24A 0.9500 .
N40 C40 1.114(9) .
C40 C41 1.439(9) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
