#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/00/4330031.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_4330031
loop_
_publ_author_name
'A. R. Ramya'
'Debajit Sharma'
'Srinivasan Natarajan'
'M. L. P. Reddy'
_publ_section_title
;
 Highly Luminescent and Thermally Stable Lanthanide Coordination Polymers
 Designed from 4-(Dipyridin-2-yl)aminobenzoate: Efficient Energy Transfer
 from Tb3+ to Eu3+ in a Mixed Lanthanide Coordination Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8818
_journal_page_last               8826
_journal_paper_doi               10.1021/ic300654e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C51 H40 Eu N9 O8'
_chemical_formula_sum            'C51 H40 Eu N9 O8'
_chemical_formula_weight         1058.88
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 102.8620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.2598(9)
_cell_length_b                   14.9444(4)
_cell_length_c                   10.2439(3)
_cell_measurement_reflns_used    5122
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.42
_cell_volume                     4516.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34042
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.8446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+3.4100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                4371
_reflns_number_total             5122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300654e_si_002.cif
_cod_data_source_block           CompoundI
_cod_database_code               4330031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
H41 H 0.4774(8) 1.1379(16) 0.538(2) 0.052(8) Uiso 1 1 d .
H42 H 0.4907(8) 1.1939(17) 0.630(2) 0.057(7) Uiso 1 1 d .
Eu1 Eu 0.5000 1.001074(6) 0.7500 0.01831(4) Uani 1 2 d S
O1 O 0.44480(4) 1.03426(10) 1.06202(12) 0.0392(3) Uani 1 1 d .
O2 O 0.43732(4) 1.02355(9) 0.84319(13) 0.0350(3) Uani 1 1 d .
O3 O 0.52145(5) 0.84972(7) 0.67651(13) 0.0365(3) Uani 1 1 d .
O4 O 0.48013(5) 1.14127(9) 0.60922(15) 0.0355(3) Uani 1 1 d .
N1 N 0.23605(5) 1.14652(10) 0.85317(16) 0.0323(3) Uani 1 1 d .
N2 N 0.18251(6) 1.22128(11) 0.68868(17) 0.0466(4) Uani 1 1 d .
N3 N 0.21986(5) 1.03550(11) 0.99194(16) 0.0379(4) Uani 1 1 d .
N4 N 0.5000 0.42397(13) 0.7500 0.0390(5) Uani 1 2 d S
N5 N 0.46162(6) 0.30054(10) 0.80879(18) 0.0436(4) Uani 1 1 d .
C1 C 0.42198(5) 1.03837(10) 0.94503(16) 0.0230(3) Uani 1 1 d .
C2 C 0.37308(5) 1.06484(10) 0.92345(15) 0.0211(3) Uani 1 1 d .
C3 C 0.35478(5) 1.09320(10) 1.02958(15) 0.0251(3) Uani 1 1 d .
H3 H 0.3730 1.0953 1.1156 0.030 Uiso 1 1 calc R
C4 C 0.30973(5) 1.11836(11) 1.00813(16) 0.0285(3) Uani 1 1 d .
H4 H 0.2978 1.1372 1.0797 0.034 Uiso 1 1 calc R
C5 C 0.28227(5) 1.11563(11) 0.88016(17) 0.0272(3) Uani 1 1 d .
C6 C 0.30023(6) 1.08679(12) 0.77412(17) 0.0310(4) Uani 1 1 d .
H6 H 0.2819 1.0840 0.6883 0.037 Uiso 1 1 calc R
C7 C 0.34535(5) 1.06219(11) 0.79558(16) 0.0272(3) Uani 1 1 d .
H7 H 0.3572 1.0437 0.7238 0.033 Uiso 1 1 calc R
C8 C 0.22469(6) 1.21865(11) 0.76166(17) 0.0318(4) Uani 1 1 d .
C9 C 0.25690(7) 1.28364(13) 0.7534(2) 0.0392(4) Uani 1 1 d .
H9 H 0.2862 1.2795 0.8055 0.047 Uiso 1 1 calc R
C10 C 0.24457(9) 1.35377(15) 0.6671(2) 0.0534(6) Uani 1 1 d .
H10 H 0.2657 1.3972 0.6583 0.064 Uiso 1 1 calc R
C11 C 0.20091(10) 1.35963(16) 0.5936(2) 0.0614(7) Uani 1 1 d .
H11 H 0.1917 1.4075 0.5359 0.074 Uiso 1 1 calc R
C12 C 0.17141(9) 1.29340(17) 0.6074(2) 0.0614(7) Uani 1 1 d .
H12 H 0.1417 1.2978 0.5580 0.074 Uiso 1 1 calc R
C13 C 0.20562(6) 1.10972(11) 0.92446(18) 0.0310(4) Uani 1 1 d .
C14 C 0.16375(6) 1.14912(14) 0.9274(2) 0.0436(5) Uani 1 1 d .
H14 H 0.1539 1.2003 0.8777 0.052 Uiso 1 1 calc R
C15 C 0.13763(7) 1.10985(16) 1.0060(2) 0.0533(6) Uani 1 1 d .
H15 H 0.1096 1.1342 1.0091 0.064 Uiso 1 1 calc R
C16 C 0.15286(7) 1.03506(19) 1.0794(2) 0.0545(6) Uani 1 1 d .
H16 H 0.1360 1.0087 1.1348 0.065 Uiso 1 1 calc R
C17 C 0.19367(8) 1.00041(13) 1.0685(3) 0.0482(6) Uani 1 1 d .
H17 H 0.2039 0.9492 1.1174 0.058 Uiso 1 1 calc R
C18 C 0.5000 0.80819(15) 0.7500 0.0316(5) Uani 1 2 d S
C19 C 0.5000 0.70734(15) 0.7500 0.0343(6) Uani 1 2 d S
C20 C 0.52338(8) 0.65989(12) 0.6707(2) 0.0447(5) Uani 1 1 d .
H20 H 0.5394 0.6907 0.6173 0.054 Uiso 1 1 calc R
C21 C 0.52321(8) 0.56691(12) 0.6699(2) 0.0459(5) Uani 1 1 d .
H21 H 0.5388 0.5361 0.6153 0.055 Uiso 1 1 calc R
C22 C 0.5000 0.51999(16) 0.7500 0.0367(6) Uani 1 2 d S
C23 C 0.45930(6) 0.37670(11) 0.73980(19) 0.0344(4) Uani 1 1 d .
C24 C 0.41932(7) 0.40774(14) 0.6606(2) 0.0508(5) Uani 1 1 d .
H24 H 0.4187 0.4614 0.6142 0.061 Uiso 1 1 calc R
C25 C 0.38038(8) 0.35819(16) 0.6510(3) 0.0614(6) Uani 1 1 d .
H25 H 0.3531 0.3780 0.5980 0.074 Uiso 1 1 calc R
C26 C 0.38232(8) 0.27976(14) 0.7199(3) 0.0581(6) Uani 1 1 d .
H26 H 0.3565 0.2450 0.7152 0.070 Uiso 1 1 calc R
C27 C 0.42309(8) 0.25389(13) 0.7959(3) 0.0550(6) Uani 1 1 d .
H27 H 0.4243 0.2000 0.8420 0.066 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'
Eu Eu -0.1578 3.6682 '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
O1 Eu1 O1 153.60(7) 6_575 5_677
O1 Eu1 O2 82.59(5) 6_575 .
O1 Eu1 O2 101.23(5) 5_677 .
O1 Eu1 O2 101.23(5) 6_575 2_656
O1 Eu1 O2 82.59(5) 5_677 2_656
O2 Eu1 O2 163.42(7) . 2_656
O1 Eu1 O3 74.45(5) 6_575 .
O1 Eu1 O3 81.79(5) 5_677 .
O2 Eu1 O3 122.71(4) . .
O2 Eu1 O3 73.68(4) 2_656 .
O1 Eu1 O3 81.79(5) 6_575 2_656
O1 Eu1 O3 74.45(5) 5_677 2_656
O2 Eu1 O3 73.68(4) . 2_656
O2 Eu1 O3 122.71(4) 2_656 2_656
O3 Eu1 O3 51.79(6) . 2_656
O1 Eu1 O4 134.22(5) 6_575 2_656
O1 Eu1 O4 71.31(5) 5_677 2_656
O2 Eu1 O4 76.09(5) . 2_656
O2 Eu1 O4 90.14(5) 2_656 2_656
O3 Eu1 O4 150.25(5) . 2_656
O3 Eu1 O4 128.07(4) 2_656 2_656
O1 Eu1 O4 71.31(5) 6_575 .
O1 Eu1 O4 134.22(5) 5_677 .
O2 Eu1 O4 90.14(5) . .
O2 Eu1 O4 76.09(5) 2_656 .
O3 Eu1 O4 128.07(4) . .
O3 Eu1 O4 150.25(5) 2_656 .
O4 Eu1 O4 68.77(7) 2_656 .
O1 Eu1 C18 76.80(4) 6_575 .
O1 Eu1 C18 76.80(4) 5_677 .
O2 Eu1 C18 98.29(3) . .
O2 Eu1 C18 98.29(3) 2_656 .
O3 Eu1 C18 25.90(3) . .
O3 Eu1 C18 25.90(3) 2_656 .
O4 Eu1 C18 145.62(4) 2_656 .
O4 Eu1 C18 145.62(4) . .
C1 O1 Eu1 163.06(12) . 5_677
C1 O2 Eu1 148.58(11) . .
C18 O3 Eu1 93.58(11) . .
C13 N1 C8 123.29(14) . .
C13 N1 C5 119.64(14) . .
C8 N1 C5 116.89(14) . .
C8 N2 C12 116.37(19) . .
C13 N3 C17 117.80(17) . .
C23 N4 C23 119.6(2) . 2_656
C23 N4 C22 120.22(10) . .
C23 N4 C22 120.22(10) 2_656 .
C23 N5 C27 116.73(18) . .
O1 C1 O2 124.36(15) . .
O1 C1 C2 118.21(14) . .
O2 C1 C2 117.41(14) . .
C7 C2 C3 118.88(14) . .
C7 C2 C1 120.02(14) . .
C3 C2 C1 121.09(13) . .
C4 C3 C2 120.54(14) . .
C3 C4 C5 120.23(15) . .
C6 C5 C4 119.50(15) . .
C6 C5 N1 118.84(15) . .
C4 C5 N1 121.58(15) . .
C7 C6 C5 120.20(15) . .
C6 C7 C2 120.64(15) . .
N2 C8 C9 122.90(18) . .
N2 C8 N1 117.08(17) . .
C9 C8 N1 120.01(17) . .
C10 C9 C8 118.7(2) . .
C9 C10 C11 119.7(2) . .
C12 C11 C10 118.1(2) . .
N2 C12 C11 124.2(2) . .
N3 C13 C14 121.97(17) . .
N3 C13 N1 115.00(15) . .
C14 C13 N1 123.01(17) . .
C15 C14 C13 118.13(19) . .
C16 C15 C14 120.1(2) . .
C17 C16 C15 117.7(2) . .
N3 C17 C16 124.2(2) . .
O3 C18 O3 121.1(2) 2_656 .
O3 C18 C19 119.47(10) 2_656 .
O3 C18 C19 119.47(10) . .
O3 C18 Eu1 60.53(10) 2_656 .
O3 C18 Eu1 60.53(10) . .
C19 C18 Eu1 180.0 . .
C20 C19 C20 118.4(2) 2_656 .
C20 C19 C18 120.79(11) 2_656 .
C20 C19 C18 120.79(11) . .
C19 C20 C21 120.91(19) . .
C22 C21 C20 120.33(19) . .
C21 C22 C21 119.1(2) 2_656 .
C21 C22 N4 120.45(12) 2_656 .
C21 C22 N4 120.45(12) . .
N5 C23 C24 122.35(18) . .
N5 C23 N4 116.64(16) . .
C24 C23 N4 121.00(16) . .
C25 C24 C23 119.09(19) . .
C26 C25 C24 119.2(2) . .
C27 C26 C25 118.0(2) . .
N5 C27 C26 124.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O1 2.3119(11) 6_575
Eu1 O1 2.3119(11) 5_677
Eu1 O2 2.3297(12) .
Eu1 O2 2.3297(12) 2_656
Eu1 O3 2.5144(11) .
Eu1 O3 2.5144(11) 2_656
Eu1 O4 2.5386(13) 2_656
Eu1 O4 2.5386(13) .
Eu1 C18 2.883(2) .
O1 C1 1.2443(19) .
O1 Eu1 2.3119(11) 5_677
O2 C1 1.252(2) .
O3 C18 1.2614(16) .
N1 C13 1.408(2) .
N1 C8 1.420(2) .
N1 C5 1.440(2) .
N2 C8 1.328(2) .
N2 C12 1.358(3) .
N3 C13 1.327(2) .
N3 C17 1.340(3) .
N4 C23 1.403(2) .
N4 C23 1.403(2) 2_656
N4 C22 1.435(3) .
N5 C23 1.333(2) .
N5 C27 1.340(3) .
C1 C2 1.500(2) .
C2 C7 1.390(2) .
C2 C3 1.392(2) .
C3 C4 1.384(2) .
C4 C5 1.388(2) .
C5 C6 1.387(2) .
C6 C7 1.383(2) .
C8 C9 1.392(3) .
C9 C10 1.369(3) .
C10 C11 1.370(3) .
C11 C12 1.361(4) .
C13 C14 1.403(2) .
C14 C15 1.379(3) .
C15 C16 1.368(4) .
C16 C17 1.366(3) .
C18 O3 1.2614(16) 2_656
C18 C19 1.507(3) .
C19 C20 1.385(2) 2_656
C19 C20 1.385(2) .
C20 C21 1.390(3) .
C21 C22 1.384(2) .
C22 C21 1.384(2) 2_656
C23 C24 1.378(3) .
C24 C25 1.377(3) .
C25 C26 1.363(3) .
C26 C27 1.360(3) .
