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#$Date: 2019-11-24 09:20:46 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/71/7237140.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_7237140
loop_
_publ_author_name
'Gong, Teng'
'Li, Peng'
'Sui, Qi'
'Chen, Jinquan'
'Xu, Jianhua'
'Gao, En-Qing'
_publ_section_title
;
 A stable electron-deficient metal--organic framework for colorimetric and
 luminescence sensing of phenols and anilines
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              9236
_journal_paper_doi               10.1039/C8TA02794C
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C28 H40 Cl2 Eu2 N2 O20'
_chemical_formula_weight         1099.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_Hall           'I 2 -2a'
_space_group_name_H-M_alt        'I m a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-16 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7764(5)
_cell_length_b                   28.1748(14)
_cell_length_c                   7.1892(4)
_cell_measurement_reflns_used    5352
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.22
_cell_measurement_theta_min      3.14
_cell_volume                     1980.25(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4222
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.218
_diffrn_reflns_theta_min         4.788
_exptl_absorpt_coefficient_mu    24.386
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       platy
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         5.383
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1550P)²+25.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1825
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                1445
_reflns_number_total             1467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta02794c2.cif
_cod_data_source_block           LVMOF1
_cod_database_code               7237140
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.037
_shelx_estimated_absorpt_t_max   0.158
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.2500 0.26774(3) 0.7283(4) 0.0142(5) Uani 1 2 d S T P . .
C1 C 0.0049(14) 0.2912(4) 0.518(2) 0.021(3) Uani 1 1 d . . . . .
C2 C -0.1270(15) 0.3004(4) 0.418(2) 0.017(3) Uani 1 1 d . . . . .
C3 C -0.2500 0.2910(7) 0.501(3) 0.020(4) Uani 1 2 d S T P . .
H3A H -0.2500 0.2772 0.6216 0.024 Uiso 1 2 calc R U P . .
C4 C -0.1261(12) 0.3176(4) 0.230(3) 0.023(3) Uani 1 1 d . . . . .
H4A H -0.0420 0.3222 0.1665 0.028 Uiso 1 1 calc R U . . .
C5 C -0.2500 0.3274(6) 0.142(3) 0.019(4) Uani 1 2 d S T P A .
C6 C -0.2500 0.3450(7) -0.053(4) 0.032(5) Uani 1 2 d S T P . .
H6A H -0.3455 0.3489 -0.0956 0.038 Uiso 0.5 1 calc R U P A .
H6B H -0.2051 0.3213 -0.1339 0.038 Uiso 0.5 1 calc R U P . .
C7 C -0.0393(19) 0.3932(5) -0.116(3) 0.031(7) Uani 0.5 1 d G U P A -1
H7A H 0.0083 0.3651 -0.1488 0.037 Uiso 0.5 1 calc R U P A -1
C8 C 0.0287(16) 0.4366(6) -0.115(3) 0.033(7) Uani 0.5 1 d G U P A -1
H8A H 0.1228 0.4380 -0.1473 0.040 Uiso 0.5 1 calc R U P A -1
C9 C -0.041(2) 0.4778(5) -0.066(4) 0.033(7) Uani 0.5 1 d G U P A -1
C10 C -0.179(2) 0.4756(4) -0.018(4) 0.036(7) Uani 0.5 1 d G U P A -1
H10A H -0.2261 0.5038 0.0150 0.043 Uiso 0.5 1 calc R U P A -1
C11 C -0.2465(16) 0.4323(5) -0.019(3) 0.032(5) Uani 0.5 1 d G U P A -1
H11A H -0.3406 0.4308 0.0135 0.038 Uiso 0.5 1 calc R U P A -1
N1 N -0.1769(19) 0.3911(4) -0.068(3) 0.026(5) Uani 0.5 1 d G . P A -1
O1 O 0.1137(9) 0.2865(4) 0.4216(16) 0.022(2) Uani 1 1 d . U . . .
O2 O 0.0047(11) 0.2883(4) 0.6913(18) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.2500 0.2976(6) 1.025(3) 0.034(4) Uani 1 2 d S T P . .
H3 H 0.2500 0.3262 1.0625 0.051 Uiso 1 2 d R U P . .
O4 O 0.2500 0.3554(5) 0.701(4) 0.034(5) Uani 1 2 d S TU P . .
Cl1 Cl 0.1115(11) 0.4103(4) 0.0089(17) 0.054(2) Uani 0.5 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -8.9294 11.1857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O3 Eu1 O3 150.0(6) . 6_554
O3 Eu1 O1 72.7(4) . 7_455
O3 Eu1 O1 82.3(4) 6_554 7_455
O3 Eu1 O1 72.7(4) . 6
O3 Eu1 O1 82.3(4) 6_554 6
O1 Eu1 O1 65.7(5) 7_455 6
O3 Eu1 O4 73.0(7) . .
O3 Eu1 O4 136.9(7) 6_554 .
O1 Eu1 O4 131.7(5) 7_455 .
O1 Eu1 O4 131.7(5) 6 .
O3 Eu1 O2 90.8(3) . 4
O3 Eu1 O2 96.6(3) 6_554 4
O1 Eu1 O2 136.8(4) 7_455 4
O1 Eu1 O2 71.4(3) 6 4
O4 Eu1 O2 76.1(2) . 4
O3 Eu1 O2 90.8(3) . .
O3 Eu1 O2 96.6(3) 6_554 .
O1 Eu1 O2 71.4(3) 7_455 .
O1 Eu1 O2 136.8(4) 6 .
O4 Eu1 O2 76.1(2) . .
O2 Eu1 O2 150.3(5) 4 .
O3 Eu1 O1 134.9(4) . .
O3 Eu1 O1 68.6(4) 6_554 .
O1 Eu1 O1 108.9(4) 7_455 .
O1 Eu1 O1 150.9(3) 6 .
O4 Eu1 O1 74.5(6) . .
O2 Eu1 O1 110.7(4) 4 .
O2 Eu1 O1 51.2(4) . .
O3 Eu1 O1 134.9(4) . 4
O3 Eu1 O1 68.6(4) 6_554 4
O1 Eu1 O1 150.9(3) 7_455 4
O1 Eu1 O1 108.9(4) 6 4
O4 Eu1 O1 74.5(6) . 4
O2 Eu1 O1 51.2(4) 4 4
O2 Eu1 O1 110.7(4) . 4
O1 Eu1 O1 60.9(4) . 4
O3 Eu1 C1 113.6(4) . 4
O3 Eu1 C1 81.6(3) 6_554 4
O1 Eu1 C1 151.8(4) 7_455 4
O1 Eu1 C1 89.3(4) 6 4
O4 Eu1 C1 74.5(4) . 4
O2 Eu1 C1 25.2(5) 4 4
O2 Eu1 C1 133.4(4) . 4
O1 Eu1 C1 86.3(4) . 4
O1 Eu1 C1 26.0(4) 4 4
O3 Eu1 C1 113.6(4) . .
O3 Eu1 C1 81.6(3) 6_554 .
O1 Eu1 C1 89.3(4) 7_455 .
O1 Eu1 C1 151.8(4) 6 .
O4 Eu1 C1 74.5(4) . .
O2 Eu1 C1 133.4(4) 4 .
O2 Eu1 C1 25.2(5) . .
O1 Eu1 C1 26.0(4) . .
O1 Eu1 C1 86.3(4) 4 .
C1 Eu1 C1 110.9(7) 4 .
O3 Eu1 Eu1 174.0(4) . 6_554
O3 Eu1 Eu1 36.0(4) 6_554 6_554
O1 Eu1 Eu1 112.2(3) 7_455 6_554
O1 Eu1 Eu1 112.2(3) 6 6_554
O4 Eu1 Eu1 101.0(6) . 6_554
O2 Eu1 Eu1 87.7(3) 4 6_554
O2 Eu1 Eu1 87.7(3) . 6_554
O1 Eu1 Eu1 41.1(2) . 6_554
O1 Eu1 Eu1 41.1(2) 4 6_554
C1 Eu1 Eu1 63.9(3) 4 6_554
C1 Eu1 Eu1 63.9(3) . 6_554
O1 C1 O2 122.5(13) . .
O1 C1 C2 118.3(14) . .
O2 C1 C2 119.3(13) . .
O1 C1 Eu1 64.7(8) . .
O2 C1 Eu1 57.9(8) . .
C2 C1 Eu1 175.7(10) . .
C3 C2 C4 118.8(14) . .
C3 C2 C1 120.8(14) . .
C4 C2 C1 120.3(12) . .
C2 C3 C2 123(2) . 4_455
C2 C4 C5 119.3(15) . .
C4 C5 C4 121(2) 4_455 .
C4 C5 C6 119.7(12) 4_455 .
C4 C5 C6 119.7(12) . .
C5 C6 N1 111(2) . .
C8 C7 N1 120.0 . .
C7 C8 C9 120.0 . .
C8 C9 C10 120.0 . .
C9 C10 C11 120.0 . .
N1 C11 C10 120.0 . .
C11 N1 C7 120.0 . .
C11 N1 C6 118.4(11) . .
C7 N1 C6 121.4(11) . .
C1 O1 Eu1 145.4(8) . 6_554
C1 O1 Eu1 89.3(9) . .
Eu1 O1 Eu1 94.3(3) 6_554 .
C1 O2 Eu1 96.9(9) . .
Eu1 O3 Eu1 106.9(6) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O3 2.291(18) .
Eu1 O3 2.352(19) 6_554
Eu1 O1 2.458(10) 7_455
Eu1 O1 2.458(10) 6
Eu1 O4 2.478(13) .
Eu1 O2 2.481(11) 4
Eu1 O2 2.481(11) .
Eu1 O1 2.629(12) .
Eu1 O1 2.629(12) 4
Eu1 C1 2.908(15) 4
Eu1 C1 2.908(15) .
Eu1 Eu1 3.7311(4) 6_554
C1 O1 1.277(18) .
C1 O2 1.25(2) .
C1 C2 1.50(2) .
C2 C3 1.369(18) .
C2 C4 1.43(3) .
C3 C2 1.369(18) 4_455
C4 C5 1.40(2) .
C5 C4 1.39(2) 4_455
C5 C6 1.48(4) .
C6 N1 1.49(2) .
C7 C8 1.3900 .
C7 N1 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 N1 1.3900 .
O1 Eu1 2.458(10) 6_554
O3 Eu1 2.352(19) 6
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.000 -0.051 256 195 ' '
2 0.572 0.500 0.449 256 195 ' '
