#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/33/7033361.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_7033361
loop_
_publ_author_name
'Wang, Yanlong'
'Xue, Zhenzhen'
'Sun, Zhihao'
'Tan, Chunhong'
'Wen, Yuehong'
'Hu, Shengmin'
'Zhu, Qilong'
'Sheng, Tianlu'
'Wu, Xintao'
_publ_section_title
;
 Insight into luminescence enhancement of coordinated water-containing
 lanthanide metal-organic frameworks by guest molecules.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2217
_journal_page_last               2222
_journal_paper_doi               10.1039/c4dt02396j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C24 H29 Eu N O14.5'
_chemical_formula_weight         715.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-24 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.048(3)
_cell_length_b                   16.702(4)
_cell_length_c                   18.739(5)
_cell_measurement_reflns_used    8529
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.1400
_cell_volume                     3457.8(16)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         4432
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7343
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0623
_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)+(0.1710P)²+7.3308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                2905
_reflns_number_total             3154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02396j2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033356--7033362.cif.
;
_cod_original_cell_volume        3457.8(15)
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C24 H29 Eu N O14.50'
_cod_database_code               7033361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
N1 N 0.4242(7) 0.2500 1.0350(4) 0.0408(17) Uani 1 2 d S
Eu1 Eu 0.29712(4) 0.2500 0.70476(2) 0.0386(3) Uani 1 2 d S
O1 O 0.1839(7) 0.2500 0.8073(4) 0.056(2) Uani 1 2 d S
O2 O -0.0091(6) 0.2500 0.8384(4) 0.066(2) Uani 1 2 d S
O4 O 0.3610(9) 0.2500 1.1641(4) 0.069(2) Uani 1 2 d S
H4A H 0.3729 0.2500 1.2072 0.104 Uiso 1 2 calc SR
O3 O 0.1690(16) 0.2500 1.1959(6) 0.190(13) Uani 1 2 d S
O5 O 0.3604(6) -0.1495(4) 1.1818(4) 0.0782(19) Uani 1 1 d .
O6 O 0.2118(5) -0.1521(4) 1.1066(4) 0.078(2) Uani 1 1 d .
C1 C 0.1007(8) 0.2500 0.8527(5) 0.042(2) Uani 1 2 d S
C2 C 0.1391(9) 0.2500 0.9291(5) 0.043(2) Uani 1 2 d S
C3 C 0.0527(10) 0.2500 0.9851(7) 0.082(4) Uani 1 2 d S
H3 H -0.0294 0.2500 0.9743 0.098 Uiso 1 2 calc SR
C4 C 0.0879(11) 0.2500 1.0525(6) 0.090(5) Uani 1 2 d S
H4 H 0.0294 0.2500 1.0881 0.108 Uiso 1 2 calc SR
C5 C 0.2114(9) 0.2500 1.0722(6) 0.059(3) Uani 1 2 d S
C6 C 0.2952(7) 0.2500 1.0185(6) 0.039(2) Uani 1 2 d S
C7 C 0.2595(8) 0.2500 0.9454(5) 0.0365(18) Uani 1 2 d S
H1 H 0.3174 0.2500 0.9093 0.044 Uiso 1 2 calc SR
C8 C 0.2468(17) 0.2500 1.1519(7) 0.086(4) Uani 1 2 d S
C9 C 0.4883(6) 0.1754(4) 1.0075(4) 0.0446(15) Uani 1 1 d .
H9A H 0.4794 0.1724 0.9561 0.054 Uiso 1 1 calc R
H9B H 0.5740 0.1790 1.0183 0.054 Uiso 1 1 calc R
C10 C 0.4367(6) 0.1007(4) 1.0411(4) 0.0450(15) Uani 1 1 d .
C11 C 0.4718(7) 0.0758(5) 1.1090(4) 0.0571(18) Uani 1 1 d .
H11 H 0.5251 0.1069 1.1356 0.068 Uiso 1 1 calc R
C12 C 0.4284(7) 0.0064(5) 1.1364(4) 0.0543(18) Uani 1 1 d .
H12 H 0.4553 -0.0101 1.1810 0.065 Uiso 1 1 calc R
C13 C 0.3464(6) -0.0404(4) 1.1008(4) 0.0445(15) Uani 1 1 d .
C14 C 0.3063(6) -0.0158(5) 1.0358(5) 0.0528(19) Uani 1 1 d .
H14 H 0.2480 -0.0458 1.0120 0.063 Uiso 1 1 calc R
C15 C 0.3518(7) 0.0548(4) 1.0037(4) 0.0486(16) Uani 1 1 d .
H15 H 0.3257 0.0703 0.9586 0.058 Uiso 1 1 calc R
C16 C 0.3042(6) -0.1176(5) 1.1310(4) 0.0507(19) Uani 1 1 d .
O1W O 0.3941(6) 0.1489(5) 0.7753(4) 0.086(2) Uani 1 1 d .
H1WB H 0.4784 0.1447 0.7621 0.130 Uiso 1 1 d R
H1WA H 0.3893 0.1607 0.8227 0.130 Uiso 1 1 d R
O2W O 0.7666(12) -0.0396(8) 1.1677(7) 0.150(4) Uiso 1 1 d .
H2WA H 0.8390 -0.0389 1.1447 0.181 Uiso 1 1 d R
H2WB H 0.7137 -0.0721 1.1873 0.181 Uiso 1 1 d R
O3W O 0.9794(19) -0.0443(18) 1.1065(14) 0.307(12) Uiso 1 1 d .
H3WC H 1.0266 -0.0473 1.1422 0.369 Uiso 1 1 d R
H3WB H 1.0252 -0.0646 1.0749 0.369 Uiso 1 1 d R
O4W O 0.668(3) 0.2500 1.1443(17) 0.133(10) Uiso 0.50 2 d SP
H4WA H 0.5905 0.2500 1.1471 0.160 Uiso 0.50 2 d SPR
H4WB H 0.6746 0.2865 1.1754 0.160 Uiso 0.25 1 d PR
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
C6 N1 C9 112.5(5) . .
C6 N1 C9 112.5(5) . 7_565
C9 N1 C9 109.8(7) . 7_565
O2 Eu1 O1 143.8(3) 6_657 .
O2 Eu1 O1W 77.1(2) 6_657 7_565
O1 Eu1 O1W 77.4(2) . 7_565
O2 Eu1 O1W 77.1(2) 6_657 .
O1 Eu1 O1W 77.4(2) . .
O1W Eu1 O1W 89.6(4) 7_565 .
O2 Eu1 O5 126.94(17) 6_657 2_554
O1 Eu1 O5 76.1(2) . 2_554
O1W Eu1 O5 153.5(2) 7_565 2_554
O1W Eu1 O5 86.1(3) . 2_554
O2 Eu1 O5 126.94(18) 6_657 8_665
O1 Eu1 O5 76.1(2) . 8_665
O1W Eu1 O5 86.1(3) 7_565 8_665
O1W Eu1 O5 153.5(2) . 8_665
O5 Eu1 O5 86.2(4) 2_554 8_665
O2 Eu1 O6 76.9(2) 6_657 2_554
O1 Eu1 O6 127.16(17) . 2_554
O1W Eu1 O6 153.8(2) 7_565 2_554
O1W Eu1 O6 87.9(3) . 2_554
O5 Eu1 O6 52.19(19) 2_554 2_554
O5 Eu1 O6 107.1(3) 8_665 2_554
O2 Eu1 O6 76.9(2) 6_657 8_665
O1 Eu1 O6 127.16(17) . 8_665
O1W Eu1 O6 87.9(3) 7_565 8_665
O1W Eu1 O6 153.8(2) . 8_665
O5 Eu1 O6 107.1(3) 2_554 8_665
O5 Eu1 O6 52.19(19) 8_665 8_665
O6 Eu1 O6 83.1(4) 2_554 8_665
O2 Eu1 C16 101.34(18) 6_657 2_554
O1 Eu1 C16 101.1(2) . 2_554
O1W Eu1 C16 173.6(3) 7_565 2_554
O1W Eu1 C16 84.0(3) . 2_554
O5 Eu1 C16 26.2(2) 2_554 2_554
O5 Eu1 C16 99.7(2) 8_665 2_554
O6 Eu1 C16 26.2(2) 2_554 2_554
O6 Eu1 C16 97.9(3) 8_665 2_554
O2 Eu1 C16 101.34(18) 6_657 8_665
O1 Eu1 C16 101.1(2) . 8_665
O1W Eu1 C16 84.0(3) 7_565 8_665
O1W Eu1 C16 173.6(3) . 8_665
O5 Eu1 C16 99.7(2) 2_554 8_665
O5 Eu1 C16 26.2(2) 8_665 8_665
O6 Eu1 C16 97.9(3) 2_554 8_665
O6 Eu1 C16 26.25(19) 8_665 8_665
C16 Eu1 C16 102.4(3) 2_554 8_665
C1 O1 Eu1 165.9(7) . .
C1 O2 Eu1 171.8(7) . 6_557
C8 O4 H4A 109.5 . .
C16 O5 Eu1 94.2(5) . 2
C16 O6 Eu1 93.8(5) . 2
O2 C1 O1 124.7(9) . .
O2 C1 C2 119.0(8) . .
O1 C1 C2 116.3(8) . .
C7 C2 C3 119.4(9) . .
C7 C2 C1 119.4(8) . .
C3 C2 C1 121.2(9) . .
C4 C3 C2 120.6(11) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 122.3(10) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C6 C5 C4 117.4(10) . .
C6 C5 C8 122.7(11) . .
C4 C5 C8 119.8(11) . .
C5 C6 C7 121.3(8) . .
C5 C6 N1 120.3(9) . .
C7 C6 N1 118.3(8) . .
C2 C7 C6 119.0(8) . .
C2 C7 H1 120.5 . .
C6 C7 H1 120.5 . .
O3 C8 O4 126.0(15) . .
O3 C8 C5 119.1(17) . .
O4 C8 C5 114.9(11) . .
C10 C9 N1 111.1(5) . .
C10 C9 H9A 109.4 . .
N1 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
N1 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C11 C10 C15 118.7(7) . .
C11 C10 C9 121.4(6) . .
C15 C10 C9 119.8(6) . .
C12 C11 C10 120.1(7) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 122.6(7) . .
C11 C12 H12 118.7 . .
C13 C12 H12 118.7 . .
C14 C13 C12 118.6(7) . .
C14 C13 C16 120.1(7) . .
C12 C13 C16 121.3(7) . .
C13 C14 C15 121.2(7) . .
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 . .
C10 C15 C14 118.7(7) . .
C10 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
O5 C16 O6 118.8(8) . .
O5 C16 C13 120.2(7) . .
O6 C16 C13 121.1(7) . .
O5 C16 Eu1 59.6(4) . 2
O6 C16 Eu1 60.0(4) . 2
C13 C16 Eu1 170.8(5) . 2
Eu1 O1W H1WB 109.8 . .
Eu1 O1W H1WA 111.0 . .
H1WB O1W H1WA 108.7 . .
H2WA O2W H2WB 142.3 . .
H3WC O3W H3WB 99.2 . .
H4WA O4W H4WB 92.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C6 1.459(10) .
N1 C9 1.522(8) .
N1 C9 1.522(8) 7_565
Eu1 O2 2.288(7) 6_657
Eu1 O1 2.294(8) .
Eu1 O1W 2.398(6) 7_565
Eu1 O1W 2.398(6) .
Eu1 O5 2.456(6) 2_554
Eu1 O5 2.456(6) 8_665
Eu1 O6 2.463(6) 2_554
Eu1 O6 2.463(6) 8_665
Eu1 C16 2.839(8) 2_554
Eu1 C16 2.839(8) 8_665
O1 C1 1.252(12) .
O2 C1 1.243(11) .
O2 Eu1 2.288(7) 6_557
O4 C8 1.28(2) .
O4 H4A 0.8200 .
O3 C8 1.19(2) .
O5 C16 1.256(10) .
O5 Eu1 2.456(6) 2
O6 C16 1.258(9) .
O6 Eu1 2.463(6) 2
C1 C2 1.492(13) .
C2 C7 1.365(14) .
C2 C3 1.418(14) .
C3 C4 1.321(17) .
C3 H3 0.9300 .
C4 C5 1.414(15) .
C4 H4 0.9300 .
C5 C6 1.368(14) .
C5 C8 1.544(18) .
C6 C7 1.425(14) .
C7 H1 0.9300 .
C9 C10 1.510(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.393(10) .
C10 C15 1.400(10) .
C11 C12 1.355(11) .
C11 H11 0.9300 .
C12 C13 1.369(10) .
C12 H12 0.9300 .
C13 C14 1.361(11) .
C13 C16 1.482(11) .
C14 C15 1.415(11) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 Eu1 2.839(8) 2
O1W H1WB 0.9672 .
O1W H1WA 0.9117 .
O2W H2WA 0.9087 .
O2W H2WB 0.8780 .
O3W H3WC 0.8490 .
O3W H3WB 0.8496 .
O4W H4WA 0.8621 .
O4W H4WB 0.8466 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O5 0.97 2.07 2.829(9) 134.1 5_657
O2W H2WA O3W 0.91 1.71 2.62(2) 174.9 .
O2W H2WB O1W 0.88 1.89 2.761(16) 175.1 5_657
O4W H4WA O4 0.86 2.56 3.42(4) 176.3 .
O4W H4WB O3 0.85 2.49 3.00(3) 119.3 6_658
