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#$Date: 2016-03-25 15:59:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179946 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/41/7024135.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_7024135
loop_
_publ_author_name
'Höller, Christoph J'
'Mai, Marit'
'Feldmann, Claus'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 The interaction of rare earth chlorides with 4,4'-bipyridine for the
 reversible formation of template based luminescent Ln-N-MOFs.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              461
_journal_page_last               468
_journal_paper_doi               10.1039/b911460b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         2-infinite[Eu2Cl6(C10H8N2)3](C10H8N2)2
_chemical_formula_sum            'C25 H20 Cl3 Eu N5'
_chemical_formula_weight         648.77
_chemical_name_common
;2D-(Hexakis-chloro-tris-(4,4-bipyridino)-di-europium(iii))-di-
4,4-bipridine
;
_chemical_name_systematic
;
2D-[Hexakis-chloro-tris-(4,4-bipyridino)-di-europium(III)]-di-4,4-bipridine
;
_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                101.573(13)
_cell_angle_beta                 103.898(13)
_cell_angle_gamma                100.046(14)
_cell_formula_units_Z            2
_cell_length_a                   10.8663(13)
_cell_length_b                   10.9704(10)
_cell_length_c                   11.6913(14)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.56
_cell_measurement_theta_min      6.04
_cell_volume                     1288.6(3)
_computing_cell_refinement       'STOE SOFTWARE'
_computing_data_collection       'STOE SOFTWARE'
_computing_data_reduction        'STOE SOFTWARE'
_computing_molecular_graphics    POVRAY
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       '1.5 deg phi 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0431
_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       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8063
_diffrn_reflns_theta_full        30.78
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_T_max  0.7606
_exptl_absorpt_correction_T_min  0.5951
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pillar'
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         7199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0366P)²+1.1912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                5928
_reflns_number_total             8063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911460b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024135
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
Eu1 Eu 0.134201(16) 0.371705(17) 0.492873(18) 0.01415(5) Uani 1 1 d .
Cl2 Cl -0.01575(8) 0.19392(8) 0.54940(9) 0.02497(18) Uani 1 1 d .
Cl3 Cl 0.30439(8) 0.51323(8) 0.42021(9) 0.02439(18) Uani 1 1 d .
Cl1 Cl -0.08782(9) 0.42118(9) 0.36125(9) 0.02731(19) Uani 1 1 d .
N3 N 0.0785(3) 0.2167(3) 0.2862(3) 0.0203(6) Uani 1 1 d .
N1 N 0.2963(3) 0.4231(3) 0.7010(3) 0.0207(6) Uani 1 1 d .
N2 N 0.2887(3) 0.2134(3) 0.4932(3) 0.0187(6) Uani 1 1 d .
C15 C 0.1629(4) 0.2150(4) 0.2211(4) 0.0237(7) Uani 1 1 d .
H15 H 0.2453 0.2744 0.2533 0.028 Uiso 1 1 calc R
C3 C 0.4572(3) 0.4843(3) 0.9374(3) 0.0195(7) Uani 1 1 d .
C8 C 0.4559(3) 0.0445(3) 0.4982(4) 0.0188(7) Uani 1 1 d .
C9 C 0.4978(3) 0.1705(3) 0.4941(4) 0.0274(9) Uani 1 1 d .
H9 H 0.5847 0.2018 0.4932 0.033 Uiso 1 1 calc R
C7 C 0.3269(4) 0.0052(4) 0.4977(5) 0.0284(9) Uani 1 1 d .
H7 H 0.2929 -0.0803 0.4989 0.034 Uiso 1 1 calc R
C10 C 0.4112(3) 0.2500(3) 0.4914(4) 0.0263(8) Uani 1 1 d .
H10 H 0.4413 0.3354 0.4879 0.032 Uiso 1 1 calc R
C6 C 0.2480(3) 0.0929(3) 0.4957(4) 0.0257(8) Uani 1 1 d .
H6 H 0.1604 0.0648 0.4960 0.031 Uiso 1 1 calc R
C11 C -0.0371(4) 0.1324(4) 0.2380(4) 0.0250(8) Uani 1 1 d .
H11 H -0.0985 0.1322 0.2838 0.030 Uiso 1 1 calc R
C1 C 0.2500(4) 0.4000(4) 0.7905(4) 0.0255(7) Uani 1 1 d .
H1 H 0.1598 0.3617 0.7725 0.031 Uiso 1 1 calc R
C13 C 0.0165(4) 0.0447(3) 0.0593(4) 0.0222(7) Uani 1 1 d .
C2 C 0.3250(4) 0.4285(4) 0.9073(4) 0.0254(8) Uani 1 1 d .
H2 H 0.2870 0.4102 0.9690 0.030 Uiso 1 1 calc R
C14 C 0.1368(4) 0.1320(4) 0.1101(4) 0.0263(8) Uani 1 1 d .
H14 H 0.2008 0.1336 0.0672 0.032 Uiso 1 1 calc R
C4 C 0.5059(4) 0.5076(4) 0.8439(4) 0.0290(8) Uani 1 1 d .
H4 H 0.5960 0.5445 0.8590 0.035 Uiso 1 1 calc R
C12 C -0.0715(4) 0.0470(4) 0.1273(4) 0.0267(8) Uani 1 1 d .
H12 H -0.1550 -0.0105 0.0971 0.032 Uiso 1 1 calc R
C21 C 0.2252(4) 0.7556(4) 1.0526(4) 0.0300(9) Uani 1 1 d .
C5 C 0.4236(4) 0.4773(4) 0.7295(4) 0.0276(8) Uani 1 1 d .
H5 H 0.4583 0.4957 0.6660 0.033 Uiso 1 1 calc R
C19 C 0.3829(5) 0.8000(4) 0.9359(5) 0.0341(9) Uani 1 1 d .
H19 H 0.3130 0.7787 0.8632 0.041 Uiso 1 1 calc R
C25 C 0.1279(4) 0.6684(4) 0.9583(4) 0.0300(8) Uani 1 1 d .
H25 H 0.1469 0.6305 0.8860 0.036 Uiso 1 1 calc R
N4 N 0.6141(4) 0.8685(4) 1.0282(5) 0.0454(11) Uani 1 1 d .
C18 C 0.3592(4) 0.7947(4) 1.0451(4) 0.0304(9) Uani 1 1 d .
C24 C 0.0033(5) 0.6363(5) 0.9687(5) 0.0371(10) Uani 1 1 d .
H24 H -0.0615 0.5762 0.9023 0.044 Uiso 1 1 calc R
N5 N -0.0306(4) 0.6842(5) 1.0653(5) 0.0463(11) Uani 1 1 d .
C22 C 0.1901(5) 0.8059(5) 1.1540(5) 0.0390(10) Uani 1 1 d .
H22 H 0.2522 0.8666 1.2219 0.047 Uiso 1 1 calc R
C17 C 0.4675(5) 0.8284(5) 1.1447(5) 0.0399(10) Uani 1 1 d .
H17 H 0.4574 0.8274 1.2230 0.048 Uiso 1 1 calc R
C20 C 0.5102(5) 0.8370(5) 0.9335(5) 0.0430(12) Uani 1 1 d .
H20 H 0.5240 0.8398 0.8567 0.052 Uiso 1 1 calc R
C23 C 0.0625(6) 0.7664(6) 1.1553(5) 0.0469(13) Uani 1 1 d .
H23 H 0.0403 0.8015 1.2267 0.056 Uiso 1 1 calc R
C16 C 0.5906(5) 0.8635(5) 1.1317(6) 0.0457(12) Uani 1 1 d .
H16 H 0.6628 0.8854 1.2026 0.055 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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
N1 Eu1 N3 139.33(9) . .
N1 Eu1 Cl2 90.45(8) . .
N3 Eu1 Cl2 86.12(8) . .
N1 Eu1 Cl3 89.80(7) . .
N3 Eu1 Cl3 86.37(7) . .
Cl2 Eu1 Cl3 168.75(3) . .
N1 Eu1 N2 70.36(10) . .
N3 Eu1 N2 68.97(10) . .
Cl2 Eu1 N2 84.13(7) . .
Cl3 Eu1 N2 85.35(7) . .
N1 Eu1 Cl1 144.75(7) . .
N3 Eu1 Cl1 75.66(7) . .
Cl2 Eu1 Cl1 87.63(3) . .
Cl3 Eu1 Cl1 98.60(3) . .
N2 Eu1 Cl1 144.10(8) . .
N1 Eu1 Cl1 71.88(7) . 2_566
N3 Eu1 Cl1 148.76(7) . 2_566
Cl2 Eu1 Cl1 97.15(3) . 2_566
Cl3 Eu1 Cl1 93.62(3) . 2_566
N2 Eu1 Cl1 142.23(8) . 2_566
Cl1 Eu1 Cl1 73.46(3) . 2_566
N1 Eu1 Eu1 108.25(7) . 2_566
N3 Eu1 Eu1 112.39(7) . 2_566
Cl2 Eu1 Eu1 92.99(2) . 2_566
Cl3 Eu1 Eu1 97.61(2) . 2_566
N2 Eu1 Eu1 176.77(7) . 2_566
Cl1 Eu1 Eu1 36.86(2) . 2_566
Cl1 Eu1 Eu1 36.60(2) 2_566 2_566
Eu1 Cl1 Eu1 106.54(3) . 2_566
C15 N3 C11 117.2(3) . .
C15 N3 Eu1 121.3(2) . .
C11 N3 Eu1 121.6(2) . .
C1 N1 C5 117.0(4) . .
C1 N1 Eu1 116.9(2) . .
C5 N1 Eu1 126.0(3) . .
C6 N2 C10 117.1(3) . .
C6 N2 Eu1 121.3(2) . .
C10 N2 Eu1 121.6(2) . .
N3 C15 C14 122.9(4) . .
C4 C3 C2 116.8(4) . .
C4 C3 C3 120.8(4) . 2_667
C2 C3 C3 122.3(4) . 2_667
C7 C8 C9 117.0(3) . .
C7 C8 C8 121.3(4) . 2_656
C9 C8 C8 121.7(4) . 2_656
C10 C9 C8 119.3(3) . .
C8 C7 C6 119.2(3) . .
N2 C10 C9 123.8(3) . .
N2 C6 C7 123.6(3) . .
N3 C11 C12 123.8(3) . .
N1 C1 C2 122.9(3) . .
C12 C13 C14 116.8(4) . .
C12 C13 C13 121.0(4) . 2
C14 C13 C13 122.2(4) . 2
C1 C2 C3 120.3(4) . .
C15 C14 C13 120.1(3) . .
C5 C4 C3 119.0(4) . .
C11 C12 C13 119.2(4) . .
C22 C21 C25 116.4(4) . .
C22 C21 C18 121.3(5) . .
C25 C21 C18 122.3(4) . .
N1 C5 C4 123.8(4) . .
C18 C19 C20 118.8(5) . .
C24 C25 C21 120.2(4) . .
C16 N4 C20 115.1(4) . .
C19 C18 C17 115.7(4) . .
C19 C18 C21 121.0(4) . .
C17 C18 C21 123.3(4) . .
N5 C24 C25 123.5(5) . .
C24 N5 C23 116.1(4) . .
C21 C22 C23 118.7(5) . .
C18 C17 C16 120.6(5) . .
N4 C20 C19 125.7(5) . .
N5 C23 C22 125.1(5) . .
N4 C16 C17 124.1(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 N1 2.527(3) .
Eu1 N3 2.527(3) .
Eu1 Cl2 2.6118(9) .
Eu1 Cl3 2.6142(9) .
Eu1 N2 2.618(3) .
Eu1 Cl1 2.7371(9) .
Eu1 Cl1 2.7537(9) 2_566
Cl1 Eu1 2.7537(9) 2_566
N3 C15 1.326(5) .
N3 C11 1.340(5) .
N1 C1 1.315(5) .
N1 C5 1.338(5) .
N2 C6 1.327(4) .
N2 C10 1.328(4) .
C15 C14 1.361(6) .
C3 C4 1.373(5) .
C3 C2 1.388(5) .
C3 C3 1.468(8) 2_667
C8 C7 1.391(5) .
C8 C9 1.392(5) .
C8 C8 1.482(6) 2_656
C9 C10 1.389(5) .
C7 C6 1.395(5) .
C11 C12 1.361(6) .
C1 C2 1.353(6) .
C13 C12 1.383(5) .
C13 C14 1.394(5) .
C13 C13 1.452(8) 2
C4 C5 1.357(6) .
C21 C22 1.372(6) .
C21 C25 1.384(7) .
C21 C18 1.473(6) .
C19 C18 1.373(6) .
C19 C20 1.381(6) .
C25 C24 1.379(6) .
N4 C16 1.306(8) .
N4 C20 1.315(8) .
C18 C17 1.376(7) .
C24 N5 1.310(7) .
N5 C23 1.317(8) .
C22 C23 1.383(7) .
C17 C16 1.378(7) .
