#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179457 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/54/4335473.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_4335473
loop_
_publ_author_name
'Jing-Min Zhou'
'Wei Shi'
'Na Xu'
'Peng Cheng'
_publ_section_title
;
 Highly Selective Luminescent Sensing of Fluoride and Organic
 Small-Molecule Pollutants Based on Novel Lanthanide Metal-Organic
 Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8082
_journal_page_last               8090
_journal_paper_doi               10.1021/ic400770j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C14 H9 Eu N O7'
_chemical_formula_sum            'C14 H9 Eu N O7'
_chemical_formula_weight         455.19
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.310(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.891(3)
_cell_length_b                   9.1781(6)
_cell_length_c                   14.5217(15)
_cell_measurement_reflns_used    5650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1059
_cell_measurement_theta_min      3.2498
_cell_volume                     2740.3(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   -2.00   46.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   57.0000   60.0000 48

  2 omega  -10.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   77.0000 -180.0000 93

  3 omega   21.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -99.0000  -60.0000 39

  4 omega  -50.00   44.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -77.0000   60.0000 94

  5 omega  -16.00   81.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   19.0000    0.0000 97
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0092155000
_diffrn_orient_matrix_UB_12      -0.0729209000
_diffrn_orient_matrix_UB_13      0.0006294000
_diffrn_orient_matrix_UB_21      -0.0242500000
_diffrn_orient_matrix_UB_22      0.0254978000
_diffrn_orient_matrix_UB_23      0.0073680000
_diffrn_orient_matrix_UB_31      -0.0227114000
_diffrn_orient_matrix_UB_32      0.0025908000
_diffrn_orient_matrix_UB_33      -0.0586528000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8457
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'SuperNova (Mo) x-ray Source'
_exptl_absorpt_coefficient_mu    4.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_description       block
_exptl_crystal_F_000             1681
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0188P)²+5.6005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                2280
_reflns_number_total             2407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400770j_si_002_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2740.3(5)
_cod_database_code               4335473
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 
0.001 and sigma for terminal atoms of 0.002
3.a Rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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
C1 C -0.08744(15) 0.5195(3) -0.1524(2) 0.0064(6) Uani 1 1 d U
C2 C -0.16046(15) 0.5288(3) -0.2280(2) 0.0073(6) Uani 1 1 d U
C3 C -0.19546(15) 0.4330(3) -0.3177(2) 0.0081(7) Uani 1 1 d .
H3 H -0.1734 0.3688 -0.3349 0.010 Uiso 1 1 calc R
C4 C -0.26290(15) 0.4333(3) -0.3814(3) 0.0089(7) Uani 1 1 d .
H4 H -0.2860 0.3692 -0.4410 0.011 Uiso 1 1 calc R
C5 C -0.29616(15) 0.5301(3) -0.3558(2) 0.0069(6) Uani 1 1 d .
C6 C -0.26112(16) 0.6284(4) -0.2689(3) 0.0147(8) Uani 1 1 d .
H6 H -0.2831 0.6945 -0.2529 0.018 Uiso 1 1 calc R
C7 C -0.19370(16) 0.6291(4) -0.2055(3) 0.0128(7) Uani 1 1 d .
H7 H -0.1707 0.6963 -0.1481 0.015 Uiso 1 1 calc R
C8 C -0.36909(15) 0.5264(3) -0.4176(2) 0.0082(7) Uani 1 1 d .
C9 C 0.04910(14) 1.0331(3) 0.2122(2) 0.0069(7) Uani 1 1 d U
C10 C 0.07459(15) 1.1528(3) 0.2970(3) 0.0071(6) Uani 1 1 d .
C11 C 0.03591(15) 1.2699(3) 0.2902(3) 0.0071(7) Uani 1 1 d .
C12 C 0.12559(15) 1.3834(3) 0.4386(3) 0.0100(7) Uani 1 1 d .
H12 H 0.1436 1.4632 0.4861 0.012 Uiso 1 1 calc R
C13 C 0.16625(16) 1.2693(4) 0.4551(3) 0.0105(7) Uani 1 1 d .
H13 H 0.2100 1.2708 0.5137 0.013 Uiso 1 1 calc R
C14 C 0.14031(16) 1.1527(3) 0.3821(3) 0.0096(7) Uani 1 1 d .
H14 H 0.1667 1.0752 0.3900 0.012 Uiso 1 1 calc R
N1 N 0.06173(13) 1.3860(3) 0.3583(2) 0.0093(6) Uani 1 1 d .
O1 O -0.06119(10) 0.4024(2) -0.15316(17) 0.0091(5) Uani 1 1 d .
O2 O -0.05672(10) 0.6276(2) -0.09144(17) 0.0094(5) Uani 1 1 d .
O3 O -0.39673(10) 0.6369(2) -0.41081(17) 0.0093(5) Uani 1 1 d .
O4 O -0.39741(10) 0.4109(2) -0.47037(18) 0.0103(5) Uani 1 1 d .
O5 O 0.06039(10) 0.9023(2) 0.24222(17) 0.0101(5) Uani 1 1 d .
O6 O 0.01687(10) 1.0669(2) 0.10902(17) 0.0080(5) Uani 1 1 d .
O7 O -0.05632(11) 0.6881(2) 0.12161(19) 0.0112(5) Uani 1 1 d .
H7A H -0.0533 0.7437 0.1723 0.017 Uiso 1 1 d R
H7B H -0.0392 0.6045 0.1510 0.017 Uiso 1 1 d R
Eu1 Eu -0.000287(7) 0.797103(15) 0.046366(12) 0.00438(7) Uani 1 1 d .
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'
Eu Eu -0.1578 3.6682 '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'
H H 0.0000 0.0000 '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 C1 C2 117.4(3) . .
O1 C1 O2 124.4(3) . .
O2 C1 C2 118.2(3) . .
C3 C2 C1 120.5(3) . .
C7 C2 C1 119.9(3) . .
C7 C2 C3 119.6(3) . .
C4 C3 C2 120.4(3) . .
C3 C4 C5 119.9(3) . .
C4 C5 C8 121.5(3) . .
C6 C5 C4 119.4(3) . .
C6 C5 C8 119.1(3) . .
C7 C6 C5 120.8(3) . .
C6 C7 C2 119.8(3) . .
O3 C8 C5 117.6(3) . .
O3 C8 O4 125.4(3) . .
O4 C8 C5 117.0(3) . .
C10 C9 Eu1 179.7(3) . .
O5 C9 C10 120.5(3) . .
O5 C9 O6 120.7(3) . .
O5 C9 Eu1 59.24(15) . .
O6 C9 C10 118.8(3) . .
O6 C9 Eu1 61.49(15) . .
C11 C10 C9 123.1(3) . .
C14 C10 C9 118.2(3) . .
C14 C10 C11 118.6(3) . .
C10 C11 C11 121.8(2) . 2
N1 C11 C10 121.9(3) . .
N1 C11 C11 116.3(2) . 2
N1 C12 C13 124.0(3) . .
C12 C13 C14 118.3(3) . .
C13 C14 C10 119.3(3) . .
C12 N1 C11 117.8(3) . .
C1 O1 Eu1 144.4(2) . 5_565
C1 O2 Eu1 168.5(2) . .
C8 O3 Eu1 138.4(2) . 8_465
C8 O4 Eu1 137.4(2) . 4_444
C9 O5 Eu1 95.68(18) . .
C9 O6 Eu1 152.9(2) . 5_575
C9 O6 Eu1 92.85(17) . .
Eu1 O6 Eu1 105.06(8) 5_575 .
C9 Eu1 Eu1 60.43(6) . 5_575
O1 Eu1 C9 102.66(8) 5_565 .
O1 Eu1 O3 79.43(7) 5_565 8_566
O1 Eu1 O4 141.83(8) 5_565 4_454
O1 Eu1 O5 78.50(7) 5_565 .
O1 Eu1 O6 137.27(8) 5_565 5_575
O1 Eu1 O6 126.98(7) 5_565 .
O1 Eu1 O7 72.78(8) 5_565 .
O1 Eu1 Eu1 146.95(5) 5_565 5_575
O2 Eu1 C9 169.68(8) . .
O2 Eu1 O1 84.08(7) . 5_565
O2 Eu1 O3 116.44(8) . 8_566
O2 Eu1 O4 85.62(8) . 4_454
O2 Eu1 O5 157.26(7) . .
O2 Eu1 O6 80.54(7) . 5_575
O2 Eu1 O6 148.91(7) . .
O2 Eu1 O7 83.56(8) . .
O2 Eu1 Eu1 117.38(5) . 5_575
O3 Eu1 C9 72.87(8) 8_566 .
O3 Eu1 O4 137.30(7) 8_566 4_454
O3 Eu1 O5 74.70(7) 8_566 .
O3 Eu1 O6 73.93(7) 8_566 .
O3 Eu1 O6 72.46(7) 8_566 5_575
O3 Eu1 O7 143.83(7) 8_566 .
O3 Eu1 Eu1 68.68(5) 8_566 5_575
O4 Eu1 C9 84.28(8) 4_454 .
O4 Eu1 O5 99.11(7) 4_454 .
O4 Eu1 O6 76.30(8) 4_454 5_575
O4 Eu1 O6 70.33(7) 4_454 .
O4 Eu1 O7 69.60(8) 4_454 .
O4 Eu1 Eu1 68.69(5) 4_454 5_575
O5 Eu1 C9 25.08(7) . .
O5 Eu1 O6 50.74(6) . .
O5 Eu1 Eu1 84.80(5) . 5_575
O6 Eu1 C9 25.66(7) . .
O6 Eu1 C9 99.06(8) 5_575 .
O6 Eu1 O5 122.20(7) 5_575 .
O6 Eu1 O6 74.94(8) 5_575 .
O6 Eu1 O7 143.25(7) 5_575 .
O6 Eu1 Eu1 39.12(5) 5_575 5_575
O6 Eu1 Eu1 35.82(5) . 5_575
O7 Eu1 C9 90.93(8) . .
O7 Eu1 O5 77.42(7) . .
O7 Eu1 O6 105.05(7) . .
O7 Eu1 Eu1 130.94(5) . 5_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.506(4) .
C1 O1 1.261(4) .
C1 O2 1.261(4) .
C2 C3 1.396(4) .
C2 C7 1.394(4) .
C3 C4 1.387(4) .
C4 C5 1.401(4) .
C5 C6 1.388(4) .
C5 C8 1.505(4) .
C6 C7 1.387(5) .
C8 O3 1.260(4) .
C8 O4 1.264(4) .
C9 C10 1.499(4) .
C9 O5 1.254(4) .
C9 O6 1.276(4) .
C9 Eu1 2.943(3) .
C10 C11 1.409(4) .
C10 C14 1.387(4) .
C11 C11 1.485(6) 2
C11 N1 1.345(4) .
C12 C13 1.380(5) .
C12 N1 1.341(4) .
C13 C14 1.383(5) .
O1 Eu1 2.329(2) 5_565
O2 Eu1 2.286(2) .
O3 Eu1 2.364(2) 8_465
O4 Eu1 2.372(2) 4_444
O5 Eu1 2.542(2) .
O6 Eu1 2.589(2) .
O6 Eu1 2.402(2) 5_575
O7 Eu1 2.420(2) .
Eu1 O1 2.329(2) 5_565
Eu1 O3 2.364(2) 8_566
Eu1 O4 2.372(2) 4_454
Eu1 O6 2.402(2) 5_575
Eu1 Eu1 3.9632(4) 5_575
