#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:11:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180531 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/00/7220066.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_7220066
loop_
_publ_author_name
'Zhang, Huijie'
'Fan, Ruiqing'
'Wang, Ping'
'Wang, Xinming'
'Gao, Song'
'Dong, Yuwei'
'Wang, Yulei'
'Yang, Yulin'
_publ_section_title
;
 Structure variations of series lanthanide complexes constructed from
 quinoline carboxylate ligand: photoluminescent properties and PMMA
 matrices doping
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA01796C
_journal_year                    2015
_chemical_formula_sum            'C32 H22 Eu N5 O8'
_chemical_formula_weight         756.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-03 deposited with the CCDC.
2015-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.253(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8782(13)
_cell_length_b                   13.0813(9)
_cell_length_c                   17.2576(14)
_cell_measurement_reflns_used    5684
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      3.11
_cell_volume                     3151.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17077
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.049
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.151
_refine_diff_density_max         1.573
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5684
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0547
_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)+(0.0872P)²+7.3053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3532
_reflns_number_total             5684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra01796c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7220066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Eu1 Eu 0.51565(3) 0.87409(3) 0.06618(3) 0.03728(18) Uani 1 1 d .
N1 N 0.0752(11) 0.8271(10) -0.1887(8) 0.103(4) Uani 1 1 d .
N2 N 0.5878(8) 0.8863(10) 0.4571(6) 0.093(4) Uani 1 1 d .
N3 N 0.4565(6) 0.6851(6) 0.0637(4) 0.044(2) Uani 1 1 d .
N4 N 0.6429(6) 0.7372(6) 0.1366(4) 0.048(2) Uani 1 1 d .
N5 N 0.5512(7) 0.8690(7) -0.0890(5) 0.059(2) Uani 1 1 d .
O1 O 0.3564(4) 0.8830(5) -0.0296(4) 0.0442(15) Uani 1 1 d .
O2 O 0.3371(5) 1.0388(5) -0.0868(4) 0.0522(17) Uani 1 1 d .
O3 O 0.5782(5) 0.9006(5) 0.2162(4) 0.0479(17) Uani 1 1 d .
O4 O 0.4261(5) 0.8605(5) 0.1643(4) 0.0496(17) Uani 1 1 d .
O5 O 0.4782(5) 1.0484(4) 0.0702(4) 0.0427(15) Uani 1 1 d .
O6 O 0.5585(5) 0.7889(5) -0.0453(4) 0.0497(17) Uani 1 1 d .
O7 O 0.5806(11) 0.8623(9) -0.1657(7) 0.140(5) Uani 1 1 d .
C1 C 0.1712(11) 0.8485(13) -0.1431(9) 0.092(4) Uani 1 1 d .
H1 H 0.2159 0.7938 -0.1326 0.110 Uiso 1 1 calc R
C2 C 0.2025(8) 0.9364(9) -0.1148(6) 0.054(3) Uani 1 1 d .
C3 C 0.1417(10) 1.0238(14) -0.1296(9) 0.100(5) Uani 1 1 d .
H3 H 0.1666 1.0895 -0.1101 0.120 Uiso 1 1 calc R
C4 C 0.0421(12) 1.0093(15) -0.1749(10) 0.104(5) Uani 1 1 d .
C5 C -0.0262(14) 1.0897(16) -0.1998(13) 0.136(7) Uani 1 1 d .
H5 H -0.0064 1.1590 -0.1901 0.163 Uiso 1 1 calc R
C6 C -0.1179(16) 1.067(2) -0.2369(13) 0.207(13) Uani 1 1 d DU
H6 H -0.1642 1.1198 -0.2476 0.248 Uiso 1 1 calc R
C7 C -0.1525(15) 0.955(2) -0.2633(11) 0.181(12) Uani 1 1 d DU
H7 H -0.2179 0.9381 -0.2908 0.217 Uiso 1 1 calc R
C8 C -0.0858(10) 0.8901(13) -0.2450(8) 0.088(4) Uani 1 1 d .
H8 H -0.1039 0.8218 -0.2621 0.106 Uiso 1 1 calc R
C9 C 0.0089(13) 0.9064(12) -0.2036(10) 0.097(5) Uani 1 1 d .
C10 C 0.3069(7) 0.9532(8) -0.0737(6) 0.044(2) Uani 1 1 d .
C11 C 0.5822(9) 0.8875(11) 0.3804(7) 0.084(4) Uani 1 1 d .
H11 H 0.6404 0.8952 0.3698 0.100 Uiso 1 1 calc R
C12 C 0.4957(7) 0.8783(8) 0.3099(6) 0.048(2) Uani 1 1 d .
C13 C 0.4134(9) 0.8657(8) 0.3271(7) 0.060(3) Uani 1 1 d .
H13 H 0.3539 0.8596 0.2830 0.072 Uiso 1 1 calc R
C14 C 0.4150(9) 0.8616(9) 0.4098(7) 0.063(3) Uani 1 1 d .
C15 C 0.3337(10) 0.8446(11) 0.4302(8) 0.086(4) Uani 1 1 d .
H15 H 0.2731 0.8389 0.3875 0.103 Uiso 1 1 calc R
C16 C 0.3397(12) 0.8362(13) 0.5082(9) 0.099(5) Uani 1 1 d .
H16 H 0.2840 0.8216 0.5212 0.119 Uiso 1 1 calc R
C17 C 0.4292(14) 0.8490(12) 0.5721(10) 0.105(5) Uani 1 1 d .
H17 H 0.4326 0.8455 0.6281 0.126 Uiso 1 1 calc R
C18 C 0.5110(11) 0.8664(12) 0.5548(8) 0.098(5) Uani 1 1 d .
H18 H 0.5709 0.8744 0.5981 0.117 Uiso 1 1 calc R
C19 C 0.5049(10) 0.8722(12) 0.4733(7) 0.084(4) Uani 1 1 d .
C20 C 0.4997(7) 0.8795(7) 0.2256(5) 0.039(2) Uani 1 1 d .
C21 C 0.3646(8) 0.6596(8) 0.0336(6) 0.053(3) Uani 1 1 d .
H21 H 0.3184 0.7121 0.0128 0.064 Uiso 1 1 calc R
C22 C 0.3326(8) 0.5575(8) 0.0312(6) 0.058(3) Uani 1 1 d .
H22 H 0.2662 0.5420 0.0087 0.070 Uiso 1 1 calc R
C23 C 0.3982(9) 0.4816(8) 0.0613(6) 0.059(3) Uani 1 1 d .
H23 H 0.3777 0.4126 0.0590 0.071 Uiso 1 1 calc R
C24 C 0.4955(9) 0.5054(8) 0.0957(6) 0.055(3) Uani 1 1 d .
C25 C 0.5686(10) 0.4295(8) 0.1295(7) 0.061(3) Uani 1 1 d .
H25 H 0.5516 0.3592 0.1263 0.073 Uiso 1 1 calc R
C26 C 0.6607(9) 0.4569(8) 0.1656(7) 0.059(3) Uani 1 1 d .
H26 H 0.7080 0.4058 0.1879 0.071 Uiso 1 1 calc R
C27 C 0.6885(8) 0.5617(8) 0.1709(6) 0.053(3) Uani 1 1 d .
C28 C 0.7825(8) 0.5934(7) 0.2137(6) 0.055(3) Uani 1 1 d .
H28 H 0.8307 0.5445 0.2399 0.066 Uiso 1 1 calc R
C29 C 0.8044(8) 0.6940(8) 0.2174(6) 0.061(3) Uani 1 1 d .
H29 H 0.8676 0.7169 0.2469 0.073 Uiso 1 1 calc R
C30 C 0.7323(7) 0.7636(7) 0.1770(6) 0.054(3) Uani 1 1 d .
H30 H 0.7486 0.8339 0.1787 0.065 Uiso 1 1 calc R
C31 C 0.5214(7) 0.6103(7) 0.0971(6) 0.042(2) Uani 1 1 d .
C32 C 0.6194(7) 0.6369(6) 0.1343(5) 0.040(2) Uani 1 1 d .
OW1 O -0.204(2) 1.205(5) -0.121(4) 0.91(7) Uani 1 1 d .
HW1B H -0.2039 1.2642 -0.1416 1.371 Uiso 1 1 d R
HW1C H -0.2432 1.1668 -0.1571 1.371 Uiso 1 1 d 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
O5 Eu1 O1 77.5(2) . .
O5 Eu1 O2 75.4(2) . 3_675
O1 Eu1 O2 136.4(2) . 3_675
O5 Eu1 O3 80.8(2) . .
O1 Eu1 O3 130.5(2) . .
O2 Eu1 O3 77.4(2) 3_675 .
O5 Eu1 O6 125.6(2) . .
O1 Eu1 O6 86.8(2) . .
O2 Eu1 O6 82.0(2) 3_675 .
O3 Eu1 O6 140.7(2) . .
O5 Eu1 O4 82.1(2) . .
O1 Eu1 O4 80.6(2) . .
O2 Eu1 O4 127.7(2) 3_675 .
O3 Eu1 O4 52.5(2) . .
O6 Eu1 O4 146.3(2) . .
O5 Eu1 N4 143.1(2) . .
O1 Eu1 N4 138.8(2) . .
O2 Eu1 N4 77.0(2) 3_675 .
O3 Eu1 N4 69.7(2) . .
O6 Eu1 N4 73.2(2) . .
O4 Eu1 N4 96.2(2) . .
O5 Eu1 O5 74.4(2) . 3_675
O1 Eu1 O5 71.9(2) . 3_675
O2 Eu1 O5 68.2(2) 3_675 3_675
O3 Eu1 O5 141.5(2) . 3_675
O6 Eu1 O5 51.30(19) . 3_675
O4 Eu1 O5 146.9(2) . 3_675
N4 Eu1 O5 116.6(2) . 3_675
O5 Eu1 N3 146.4(2) . .
O1 Eu1 N3 77.7(2) . .
O2 Eu1 N3 137.7(2) 3_675 .
O3 Eu1 N3 98.8(2) . .
O6 Eu1 N3 74.9(2) . .
O4 Eu1 N3 71.9(2) . .
N4 Eu1 N3 62.7(3) . .
O5 Eu1 N3 118.1(2) 3_675 .
O5 Eu1 Eu1 39.29(15) . 3_675
O1 Eu1 Eu1 70.53(14) . 3_675
O2 Eu1 Eu1 66.75(15) 3_675 3_675
O3 Eu1 Eu1 114.76(15) . 3_675
O6 Eu1 Eu1 86.37(15) . 3_675
O4 Eu1 Eu1 117.94(16) . 3_675
N4 Eu1 Eu1 140.52(19) . 3_675
O5 Eu1 Eu1 35.09(13) 3_675 3_675
N3 Eu1 Eu1 143.84(16) . 3_675
C9 N1 C1 118.3(14) . .
C11 N2 C19 117.8(11) . .
C21 N3 C31 118.1(8) . .
C21 N3 Eu1 122.6(6) . .
C31 N3 Eu1 119.2(6) . .
C30 N4 C32 118.3(8) . .
C30 N4 Eu1 120.6(6) . .
C32 N4 Eu1 121.2(6) . .
O5 N5 O6 121.6(8) 3_675 .
O5 N5 O7 120.2(9) 3_675 .
O6 N5 O7 118.2(9) . .
C10 O1 Eu1 133.8(6) . .
C10 O2 Eu1 140.0(6) . 3_675
C20 O3 Eu1 94.3(5) . .
C20 O4 Eu1 92.5(5) . .
N5 O5 Eu1 162.3(6) 3_675 .
N5 O5 Eu1 91.3(5) 3_675 3_675
Eu1 O5 Eu1 105.6(2) . 3_675
N5 O6 Eu1 95.5(5) . .
C2 C1 N1 124.3(15) . .
C2 C1 H1 117.8 . .
N1 C1 H1 117.8 . .
C1 C2 C3 122.0(12) . .
C1 C2 C10 120.1(12) . .
C3 C2 C10 117.5(11) . .
C2 C3 C4 117.7(15) . .
C2 C3 H3 121.1 . .
C4 C3 H3 121.1 . .
C5 C4 C3 124.4(18) . .
C5 C4 C9 117.2(16) . .
C3 C4 C9 118.2(17) . .
C6 C5 C4 119(2) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 C7 122(2) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C8 C7 C6 114(2) . .
C8 C7 H7 123.0 . .
C6 C7 H7 123.0 . .
C7 C8 C9 127.5(19) . .
C7 C8 H8 116.3 . .
C9 C8 H8 116.3 . .
C8 C9 N1 121.3(16) . .
C8 C9 C4 119.4(16) . .
N1 C9 C4 119.3(16) . .
O1 C10 O2 126.1(8) . .
O1 C10 C2 118.6(9) . .
O2 C10 C2 115.2(9) . .
N2 C11 C12 125.8(12) . .
N2 C11 H11 117.1 . .
C12 C11 H11 117.1 . .
C13 C12 C11 115.7(9) . .
C13 C12 C20 124.1(9) . .
C11 C12 C20 120.2(9) . .
C12 C13 C14 121.2(11) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C19 119.5(11) . .
C15 C14 C13 123.2(12) . .
C19 C14 C13 117.3(11) . .
C16 C15 C14 120.9(14) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 119.8(15) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 121.1(14) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C19 118.8(14) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
N2 C19 C18 118.0(13) . .
N2 C19 C14 122.3(11) . .
C18 C19 C14 119.8(13) . .
O4 C20 O3 120.6(8) . .
O4 C20 C12 120.5(8) . .
O3 C20 C12 118.9(8) . .
N3 C21 C22 122.6(10) . .
N3 C21 H21 118.7 . .
C22 C21 H21 118.7 . .
C23 C22 C21 119.2(10) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 120.0(10) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C31 117.2(10) . .
C23 C24 C25 123.1(10) . .
C31 C24 C25 119.7(10) . .
C26 C25 C24 120.7(10) . .
C26 C25 H25 119.7 . .
C24 C25 H25 119.7 . .
C25 C26 C27 120.9(10) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C32 118.2(9) . .
C28 C27 C26 122.2(10) . .
C32 C27 C26 119.6(11) . .
C29 C28 C27 119.6(10) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 118.7(10) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
N4 C30 C29 123.7(9) . .
N4 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
N3 C31 C32 119.0(8) . .
N3 C31 C24 122.7(9) . .
C32 C31 C24 118.3(9) . .
N4 C32 C27 121.6(9) . .
N4 C32 C31 117.8(8) . .
C27 C32 C31 120.6(9) . .
HW1B OW1 HW1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O5 2.354(6) .
Eu1 O1 2.376(6) .
Eu1 O2 2.384(7) 3_675
Eu1 O3 2.454(6) .
Eu1 O6 2.491(6) .
Eu1 O4 2.497(6) .
Eu1 N4 2.584(7) .
Eu1 O5 2.593(6) 3_675
Eu1 N3 2.620(7) .
Eu1 Eu1 3.9433(9) 3_675
N1 C9 1.392(19) .
N1 C1 1.399(18) .
N2 C11 1.298(15) .
N2 C19 1.369(17) .
N3 C21 1.326(12) .
N3 C31 1.355(12) .
N4 C30 1.316(12) .
N4 C32 1.355(11) .
N5 O5 1.251(10) 3_675
N5 O6 1.273(10) .
N5 O7 1.534(13) .
O1 C10 1.256(11) .
O2 C10 1.256(11) .
O2 Eu1 2.384(7) 3_675
O3 C20 1.264(11) .
O4 C20 1.257(10) .
O5 N5 1.251(10) 3_675
O5 Eu1 2.593(6) 3_675
C1 C2 1.273(18) .
C1 H1 0.9500 .
C2 C3 1.425(18) .
C2 C10 1.483(14) .
C3 C4 1.429(19) .
C3 H3 0.9500 .
C4 C5 1.42(2) .
C4 C9 1.46(2) .
C5 C6 1.33(3) .
C5 H5 0.9500 .
C6 C7 1.560(10) .
C6 H6 0.9500 .
C7 C8 1.26(2) .
C7 H7 0.9500 .
C8 C9 1.36(2) .
C8 H8 0.9500 .
C11 C12 1.438(15) .
C11 H11 0.9500 .
C12 C13 1.367(15) .
C12 C20 1.476(12) .
C13 C14 1.419(14) .
C13 H13 0.9500 .
C14 C15 1.389(17) .
C14 C19 1.412(18) .
C15 C16 1.323(18) .
C15 H15 0.9500 .
C16 C17 1.42(2) .
C16 H16 0.9500 .
C17 C18 1.37(2) .
C17 H17 0.9500 .
C18 C19 1.381(16) .
C18 H18 0.9500 .
C21 C22 1.413(14) .
C21 H21 0.9500 .
C22 C23 1.363(15) .
C22 H22 0.9500 .
C23 C24 1.396(15) .
C23 H23 0.9500 .
C24 C31 1.423(13) .
C24 C25 1.439(15) .
C25 C26 1.343(15) .
C25 H25 0.9500 .
C26 C27 1.425(14) .
C26 H26 0.9500 .
C27 C28 1.400(15) .
C27 C32 1.404(13) .
C28 C29 1.352(15) .
C28 H28 0.9500 .
C29 C30 1.395(13) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.418(13) .
OW1 HW1B 0.8498 .
OW1 HW1C 0.8501 .
