#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:02:26 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234759 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/21/7702112.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_7702112
loop_
_publ_author_name
'Feng, Hui-Jun'
'Xu, Ling'
'Liu, Bing'
'Jiao, Huan'
_publ_section_title
;
 Europium metal-organic frameworks as recyclable and selective turn-off
 fluorescent sensors for aniline detection.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17392
_journal_page_last               17400
_journal_paper_doi               10.1039/c6dt03358j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C9 H5 Eu O6'
_chemical_formula_sum            'C9 H5 Eu O6'
_chemical_formula_weight         361.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2016-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.245(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6681(5)
_cell_length_b                   12.9245(5)
_cell_length_c                   6.8298(5)
_cell_measurement_reflns_used    3978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7520
_cell_measurement_theta_min      3.6840
_cell_volume                     937.75(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_molecular_graphics    'Siemens SHELXTLTM 5'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9903
_diffrn_measured_fraction_theta_max 0.9903
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10564
_diffrn_reflns_theta_full        25.0240
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    6.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.5575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680.3910
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.3302
_refine_diff_density_min         -2.2645
_refine_diff_density_rms         0.3360
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             5.5210
_refine_ls_goodness_of_fit_ref   1.0283
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0283
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+36.7759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                1471
_reflns_number_total             1634
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c6dt03358j2.cif
_cod_data_source_block           Comp-5
_cod_database_code               7702112
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_refinement_flags_posn
Eu1 Eu 0.42563(5) 0.37078(4) 0.59640(9) 0.0163(2) Uani 1.000000 .
C11 C 1.1031(10) 0.3592(8) 0.8895(17) 0.018(2) Uani 1.000000 .
C12 C 1.0793(11) 0.4518(9) 0.7881(18) 0.024(2) Uani 1.000000 .
H12 H 1.1459(11) 0.4936(9) 0.7582(18) 0.028(3) Uiso 1.000000 R
C13 C 0.9564(10) 0.4814(9) 0.7317(18) 0.022(2) Uani 1.000000 .
H13 H 0.9403(10) 0.5443(9) 0.6681(18) 0.026(3) Uiso 1.000000 R
C14 C 0.8582(10) 0.4176(9) 0.7703(18) 0.022(2) Uani 1.000000 .
C15 C 0.8822(11) 0.3252(9) 0.8698(19) 0.025(3) Uani 1.000000 .
H15 H 0.8157(11) 0.2829(9) 0.8985(19) 0.029(3) Uiso 1.000000 R
C16 C 1.0052(10) 0.2958(9) 0.9267(18) 0.023(2) Uani 1.000000 .
H16 H 1.0212(10) 0.2328(9) 0.9901(18) 0.027(3) Uiso 1.000000 R
C17 C 1.2366(10) 0.3251(9) 0.9353(17) 0.020(2) Uani 1.000000 .
C18 C 0.7258(11) 0.4494(9) 0.698(2) 0.028(3) Uani 1.000000 .
O11 O 1.3243(7) 0.3816(6) 0.8762(12) 0.0205(17) Uani 1.000000 .
O12 O 1.2567(7) 0.2434(6) 1.0289(13) 0.0272(19) Uani 1.000000 .
O13 O 0.7130(7) 0.5361(6) 0.6198(14) 0.030(2) Uani 1.000000 .
O14 O 0.6368(7) 0.3867(7) 0.7247(15) 0.035(2) Uani 1.000000 .
C1 C 0.5429(11) 0.3699(9) 0.2202(19) 0.025(3) Uani 1.000000 .
H1 H 0.4658(11) 0.3947(9) 0.1461(19) 0.030(3) Uiso 1.000000 R
O1 O 0.4899(8) 0.2901(6) 0.2762(15) 0.032(2) Uani 1.000000 .
O2 O 0.5517(8) 0.4491(6) 0.3261(14) 0.031(2) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Eu -0.00847 3.77655 24.62740 19.08860 13.76030 2.92270 2.38790 0.19420 13.75460
123.17400 2.57450008392
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O12 Eu1 O11 77.8(3) 4_465 1_455
O13 Eu1 O11 100.2(3) 3_666 1_455
O13 Eu1 O12 76.6(3) 3_666 4_465
O14 Eu1 O11 101.1(3) . 1_455
O14 Eu1 O12 145.3(3) . 4_465
O14 Eu1 O13 136.3(3) . 3_666
C1 Eu1 O11 175.4(3) . 1_455
C1 Eu1 O12 101.9(3) . 4_465
C1 Eu1 O13 75.3(3) . 3_666
C1 Eu1 O14 81.8(3) . .
O1 Eu1 O11 76.6(3) 4_566 1_455
O1 Eu1 O11 156.9(3) . 1_455
O1 Eu1 O12 75.0(3) 4_566 4_465
O1 Eu1 O12 80.6(3) . 4_465
O1 Eu1 O13 82.7(3) . 3_666
O1 Eu1 O13 151.5(3) 4_566 3_666
O1 Eu1 O14 71.1(3) 4_566 .
O1 Eu1 O14 91.8(3) . .
O1 Eu1 C1 107.9(3) 4_566 .
O1 Eu1 C1 24.9(3) . .
O2 Eu1 O11 152.8(3) . 1_455
O2 Eu1 O11 78.5(3) 3_666 1_455
O2 Eu1 O12 123.1(3) . 4_465
O2 Eu1 O12 135.8(3) 3_666 4_465
O2 Eu1 O13 71.7(3) . 3_666
O2 Eu1 O13 71.5(3) 3_666 3_666
O2 Eu1 O14 76.0(3) 3_666 .
O2 Eu1 O14 71.9(3) . .
O2 Eu1 C1 98.8(3) 3_666 .
O2 Eu1 C1 25.0(3) . .
O2 Eu1 O1 123.6(3) 3_666 .
O2 Eu1 O1 122.9(3) . 4_566
O2 Eu1 O1 133.5(3) 3_666 4_566
O2 Eu1 O1 49.9(3) . .
C16 C11 C12 119.9(10) . .
C17 C11 C12 118.9(10) . .
C17 C11 C16 120.8(10) . .
C13 C12 C11 120.0(11) . .
C14 C13 C12 119.9(11) . .
C15 C14 C13 120.0(10) . .
C18 C14 C13 118.8(10) . .
C18 C14 C15 121.2(10) . .
C16 C15 C14 120.0(11) . .
C15 C16 C11 120.1(11) . .
O11 C17 C11 118.3(10) . .
O12 C17 C11 118.4(10) . .
O12 C17 O11 123.3(10) . .
O13 C18 C14 116.5(10) . .
O14 C18 C14 118.0(11) . .
O14 C18 O13 125.5(11) . .
C17 O11 Eu1 130.1(7) . 1_655
C17 O12 Eu1 136.9(7) . 4_666
C18 O13 Eu1 141.0(8) . 3_666
C18 O14 Eu1 134.8(8) . .
O1 C1 Eu1 60.0(7) . .
O2 C1 Eu1 60.7(7) . .
O2 C1 O1 120.6(12) . .
C1 O1 Eu1 95.1(7) . .
C1 O1 Eu1 130.7(8) . 4_565
C1 O2 Eu1 157.5(8) . 3_666
C1 O2 Eu1 94.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O11 2.284(8) 1_455
Eu1 O12 2.342(7) 4_465
Eu1 O13 2.327(8) 3_666
Eu1 O14 2.350(8) .
Eu1 C1 2.959(13) .
Eu1 O1 2.479(8) 4_566
Eu1 O1 2.572(9) .
Eu1 O2 2.588(9) .
Eu1 O2 2.394(8) 3_666
C11 C12 1.394(16) .
C11 C16 1.370(16) .
C11 C17 1.496(15) .
C12 C13 1.387(15) .
C13 C14 1.377(16) .
C14 C15 1.387(17) .
C14 C18 1.509(15) .
C15 C16 1.387(16) .
C17 O11 1.281(14) .
C17 O12 1.242(14) .
C18 O13 1.246(15) .
C18 O14 1.273(14) .
C1 O1 1.252(14) .
C1 O2 1.252(14) .
