#------------------------------------------------------------------------------
#$Date: 2019-11-28 22:06:34 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244760 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239542.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_7239542
loop_
_publ_author_name
'Hao, Zhaomin'
'Song, Xuezhi'
'Zhu, Min'
'Meng, Xing'
'Zhao, Shuna'
'Su, Shengqun'
'Yang, Weiting'
'Song, Shuyan'
'Zhang, Hongjie'
_publ_section_title
;
 One-dimensional channel-structured Eu-MOF for sensing small organic
 molecules and Cu2+ ion
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11043
_journal_paper_doi               10.1039/c3ta12270k
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C18 H15 Eu F N O8'
_chemical_formula_weight         544.28
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.6580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6841(13)
_cell_length_b                   12.9554(7)
_cell_length_c                   14.6905(8)
_cell_measurement_temperature    185(2)
_cell_volume                     4666.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4615
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         2.754
_refine_diff_density_min         -4.208
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0568
_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)+(0.0895P)²+71.5761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                3697
_reflns_number_total             4604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta12270k.txt
_cod_data_source_block           EuL
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239542
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Eu1 Eu 0.327357(15) 0.79449(3) 0.03221(3) 0.02127(17) Uani 1 1 d .
F1 F 0.5873(5) 0.8082(7) -0.1731(11) 0.136(5) Uani 1 1 d .
O1 O 0.2019(3) 0.4492(5) -0.4442(5) 0.0342(15) Uani 1 1 d .
O2 O 0.3053(3) 0.7431(5) -0.1221(4) 0.0331(14) Uani 1 1 d .
O3 O 0.3961(3) 0.6622(6) -0.0061(5) 0.0440(18) Uani 1 1 d .
O4 O 0.4124(3) 0.8218(5) -0.0366(6) 0.0430(18) Uani 1 1 d .
O5 O 0.2743(2) 0.6441(4) 0.0375(4) 0.0273(13) Uani 1 1 d .
O6 O 0.2729(2) 0.8434(6) 0.1498(4) 0.0358(15) Uani 1 1 d .
O7 O 0.3737(4) 0.9410(9) 0.1112(8) 0.062(3) Uani 1 1 d .
C1 C 0.4262(4) 0.6349(7) -0.3605(6) 0.0284(19) Uani 1 1 d .
C2 C 0.3708(3) 0.6042(7) -0.3373(6) 0.0281(18) Uani 1 1 d .
C3 C 0.3407(3) 0.5284(7) -0.3878(6) 0.0290(19) Uani 1 1 d .
H3 H 0.3562 0.4915 -0.4325 0.035 Uiso 1 1 calc R
C4 C 0.2864(3) 0.5078(7) -0.3710(6) 0.0262(18) Uani 1 1 d .
C5 C 0.2643(3) 0.5583(7) -0.3011(6) 0.0270(18) Uani 1 1 d .
H5 H 0.2283 0.5466 -0.2912 0.032 Uiso 1 1 calc R
C6 C 0.2966(3) 0.6270(7) -0.2457(5) 0.0246(17) Uani 1 1 d .
C7 C 0.3486(3) 0.6515(7) -0.2651(6) 0.0272(18) Uani 1 1 d .
H7 H 0.3689 0.7003 -0.2295 0.033 Uiso 1 1 calc R
C8 C 0.2520(4) 0.4320(7) -0.4292(6) 0.0282(19) Uani 1 1 d .
C9 C 0.2742(3) 0.6815(7) -0.1662(6) 0.0266(19) Uani 1 1 d .
C10 C 0.5378(4) 0.5643(9) -0.1126(9) 0.054(3) Uani 1 1 d .
H10 H 0.5464 0.4945 -0.1135 0.065 Uiso 1 1 calc R
C11 C 0.4879(4) 0.5949(8) -0.0835(9) 0.049(3) Uani 1 1 d .
H11 H 0.4637 0.5451 -0.0670 0.059 Uiso 1 1 calc R
C12 C 0.4749(4) 0.6955(7) -0.0793(6) 0.031(2) Uani 1 1 d .
C13 C 0.5089(5) 0.7670(8) -0.1093(9) 0.052(3) Uani 1 1 d .
H13 H 0.4999 0.8367 -0.1095 0.063 Uiso 1 1 calc R
C14 C 0.5572(5) 0.7349(8) -0.1396(9) 0.050(3) Uani 1 1 d .
C15 C 0.4245(4) 0.7272(8) -0.0384(6) 0.031(2) Uani 1 1 d .
O8 O 0.3724(3) 0.7233(6) 0.1729(6) 0.0500(19) Uani 1 1 d .
C16 C 0.3563(5) 0.6916(9) 0.2413(8) 0.050(3) Uani 1 1 d .
H16 H 0.3189 0.6949 0.2438 0.060 Uiso 1 1 calc R
N1 N 0.3867(4) 0.6514(8) 0.3157(7) 0.050(2) Uani 1 1 d D
C17 C 0.3617(5) 0.5983(9) 0.3850(8) 0.050(3) Uani 1 1 d .
H17A H 0.3789 0.5323 0.3963 0.075 Uiso 1 1 calc R
H17B H 0.3236 0.5885 0.3649 0.075 Uiso 1 1 calc R
H17C H 0.3657 0.6383 0.4404 0.075 Uiso 1 1 calc R
H21 H 0.387(5) 0.879(11) 0.137(9) 0.05(4) Uiso 1 1 d .
H20 H 0.376(6) 0.908(12) 0.081(9) 0.05(5) Uiso 1 1 d .
C18 C 0.4414(4) 0.6589(10) 0.3165(8) 0.050(3) Uani 1 1 d D
H18A H 0.4556 0.5946 0.2970 0.075 Uiso 1 1 calc R
H18B H 0.4577 0.6745 0.3775 0.075 Uiso 1 1 calc R
H18C H 0.4497 0.7129 0.2756 0.075 Uiso 1 1 calc 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'
F F 0.0171 0.0103 '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 O2 74.4(2) . .
O5 Eu1 O6 80.5(2) . .
O2 Eu1 O6 132.8(2) . .
O5 Eu1 O8 81.9(2) . .
O2 Eu1 O8 138.2(3) . .
O6 Eu1 O8 74.0(3) . .
O5 Eu1 O7 149.4(3) . .
O2 Eu1 O7 135.9(3) . .
O6 Eu1 O7 73.8(3) . .
O8 Eu1 O7 75.3(4) . .
O5 Eu1 O1 124.3(2) . 4_554
O2 Eu1 O1 72.7(2) . 4_554
O6 Eu1 O1 90.5(2) . 4_554
O8 Eu1 O1 147.5(2) . 4_554
O7 Eu1 O1 73.0(4) . 4_554
O5 Eu1 O4 129.6(2) . .
O2 Eu1 O4 76.1(2) . .
O6 Eu1 O4 146.7(2) . .
O8 Eu1 O4 94.4(3) . .
O7 Eu1 O4 73.0(3) . .
O1 Eu1 O4 83.0(2) 4_554 .
O5 Eu1 O3 80.6(2) . .
O2 Eu1 O3 71.4(2) . .
O6 Eu1 O3 142.2(2) . .
O8 Eu1 O3 71.1(3) . .
O7 Eu1 O3 110.2(3) . .
O1 Eu1 O3 127.1(2) 4_554 .
O4 Eu1 O3 51.5(2) . .
O5 Eu1 O5 76.2(2) . 7_565
O2 Eu1 O5 67.7(2) . 7_565
O6 Eu1 O5 67.9(2) . 7_565
O8 Eu1 O5 138.4(2) . 7_565
O7 Eu1 O5 108.2(3) . 7_565
O1 Eu1 O5 50.08(19) 4_554 7_565
O4 Eu1 O5 126.7(2) . 7_565
O3 Eu1 O5 137.0(2) . 7_565
O5 Eu1 C15 104.6(2) . .
O2 Eu1 C15 71.1(2) . .
O6 Eu1 C15 155.2(2) . .
O8 Eu1 C15 82.6(3) . .
O7 Eu1 C15 92.5(3) . .
O1 Eu1 C15 105.5(2) 4_554 .
O4 Eu1 C15 26.1(2) . .
O3 Eu1 C15 25.4(2) . .
O5 Eu1 C15 136.9(2) 7_565 .
O5 Eu1 C8 100.3(2) . 4_554
O2 Eu1 C8 67.1(2) . 4_554
O6 Eu1 C8 79.3(2) . 4_554
O8 Eu1 C8 152.5(3) . 4_554
O7 Eu1 C8 91.2(4) . 4_554
O1 Eu1 C8 24.8(2) 4_554 4_554
O4 Eu1 C8 104.5(2) . 4_554
O3 Eu1 C8 136.3(2) . 4_554
O5 Eu1 C8 25.3(2) 7_565 4_554
C15 Eu1 C8 122.4(2) . 4_554
O5 Eu1 Eu1 41.32(14) . 7_565
O2 Eu1 Eu1 65.42(15) . 7_565
O6 Eu1 Eu1 69.29(15) . 7_565
O8 Eu1 Eu1 115.2(2) . 7_565
O7 Eu1 Eu1 136.0(2) . 7_565
O1 Eu1 Eu1 84.01(15) 4_554 7_565
O4 Eu1 Eu1 141.45(19) . 7_565
O3 Eu1 Eu1 113.61(18) . 7_565
O5 Eu1 Eu1 34.88(12) 7_565 7_565
C15 Eu1 Eu1 130.2(2) . 7_565
C8 Eu1 Eu1 59.36(18) 4_554 7_565
O5 Eu1 H21 134(3) . .
O2 Eu1 H21 147(3) . .
O6 Eu1 H21 76(3) . .
O8 Eu1 H21 54(3) . .
O7 Eu1 H21 23(3) . .
O1 Eu1 H21 95(3) 4_554 .
O4 Eu1 H21 72(3) . .
O3 Eu1 H21 95(3) . .
O5 Eu1 H21 128(3) 7_565 .
C15 Eu1 H21 84(3) . .
C8 Eu1 H21 113(3) 4_554 .
Eu1 Eu1 H21 145(3) 7_565 .
O5 Eu1 H20 157(4) . .
O2 Eu1 H20 128(4) . .
O6 Eu1 H20 85(4) . .
O8 Eu1 H20 77(4) . .
O7 Eu1 H20 11(4) . .
O1 Eu1 H20 73(4) 4_554 .
O4 Eu1 H20 62(4) . .
O3 Eu1 H20 101(4) . .
O5 Eu1 H20 114(4) 7_565 .
C15 Eu1 H20 82(4) . .
C8 Eu1 H20 94(4) 4_554 .
Eu1 Eu1 H20 145(4) 7_565 .
H21 Eu1 H20 24(5) . .
C8 O1 Eu1 100.0(5) . 4_544
C9 O2 Eu1 138.1(6) . .
C15 O3 Eu1 92.8(6) . .
C15 O4 Eu1 94.9(5) . .
C8 O5 Eu1 158.9(6) 6_566 .
C8 O5 Eu1 87.1(5) 6_566 7_565
Eu1 O5 Eu1 103.8(2) . 7_565
C9 O6 Eu1 132.8(5) 7_565 .
Eu1 O7 H21 69(8) . .
Eu1 O7 H20 37(10) . .
H21 O7 H20 69(10) . .
C14 C1 C10 115.6(9) 2_654 2_654
C14 C1 C2 122.4(8) 2_654 .
C10 C1 C2 121.9(8) 2_654 .
C3 C2 C7 118.8(8) . .
C3 C2 C1 120.7(7) . .
C7 C2 C1 120.4(8) . .
C2 C3 C4 119.9(8) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.1(8) . .
C5 C4 C8 119.2(7) . .
C3 C4 C8 120.7(7) . .
C4 C5 C6 119.3(8) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 120.4(7) . .
C7 C6 C9 118.7(7) . .
C5 C6 C9 120.8(7) . .
C6 C7 C2 120.9(8) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
O1 C8 O5 122.7(8) . 6_565
O1 C8 C4 117.8(8) . .
O5 C8 C4 119.5(8) 6_565 .
O1 C8 Eu1 55.2(4) . 4_544
O5 C8 Eu1 67.6(5) 6_565 4_544
C4 C8 Eu1 172.6(6) . 4_544
O2 C9 O6 126.6(7) . 7_565
O2 C9 C6 116.4(7) . .
O6 C9 C6 117.0(7) 7_565 .
C1 C10 C11 121.4(10) 2_654 .
C1 C10 H10 119.3 2_654 .
C11 C10 H10 119.3 . .
C12 C11 C10 120.6(10) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.1(9) . .
C11 C12 C15 119.8(9) . .
C13 C12 C15 121.1(9) . .
C12 C13 C14 119.2(10) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
F1 C14 C1 119.8(9) . 2_654
F1 C14 C13 116.3(10) . .
C1 C14 C13 123.9(9) 2_654 .
O3 C15 O4 120.7(8) . .
O3 C15 C12 120.3(9) . .
O4 C15 C12 119.0(8) . .
O3 C15 Eu1 61.8(5) . .
O4 C15 Eu1 59.0(4) . .
C12 C15 Eu1 177.2(6) . .
C16 O8 Eu1 133.3(8) . .
O8 C16 N1 127.1(12) . .
O8 C16 H16 116.5 . .
N1 C16 H16 116.5 . .
C18 N1 C16 116.0(10) . .
C18 N1 C17 122.8(10) . .
C16 N1 C17 121.0(10) . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 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 2.353(6) .
Eu1 O2 2.365(6) .
Eu1 O6 2.394(6) .
Eu1 O8 2.414(8) .
Eu1 O7 2.438(10) .
Eu1 O1 2.448(6) 4_554
Eu1 O4 2.458(6) .
Eu1 O3 2.521(7) .
Eu1 O5 2.717(6) 7_565
Eu1 C15 2.857(9) .
Eu1 C8 2.935(9) 4_554
Eu1 Eu1 3.9964(8) 7_565
Eu1 H21 2.28(13) .
Eu1 H20 1.98(14) .
F1 C14 1.335(13) .
O1 C8 1.251(11) .
O1 Eu1 2.448(6) 4_544
O2 C9 1.237(11) .
O3 C15 1.225(11) .
O4 C15 1.263(12) .
O5 C8 1.256(10) 6_566
O5 Eu1 2.717(6) 7_565
O6 C9 1.258(10) 7_565
O7 H21 0.94(13) .
O7 H20 0.62(13) .
C1 C14 1.359(14) 2_654
C1 C10 1.366(13) 2_654
C1 C2 1.500(11) .
C2 C3 1.392(12) .
C2 C7 1.392(12) .
C3 C4 1.416(11) .
C3 H3 0.9300 .
C4 C5 1.382(11) .
C4 C8 1.499(12) .
C5 C6 1.392(12) .
C5 H5 0.9300 .
C6 C7 1.383(11) .
C6 C9 1.521(11) .
C7 H7 0.9300 .
C8 O5 1.256(10) 6_565
C8 Eu1 2.935(9) 4_544
C9 O6 1.258(10) 7_565
C10 C1 1.366(13) 2_654
C10 C11 1.406(13) .
C10 H10 0.9300 .
C11 C12 1.346(13) .
C11 H11 0.9300 .
C12 C13 1.358(14) .
C12 C15 1.500(12) .
C13 C14 1.383(14) .
C13 H13 0.9300 .
C14 C1 1.359(14) 2_654
O8 C16 1.195(14) .
C16 N1 1.356(15) .
C16 H16 0.9300 .
N1 C18 1.352(12) .
N1 C17 1.427(14) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
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 0.479 0.014 -0.005 1331 112 ' '
