#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:41:57 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/71/7047136.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_7047136
loop_
_publ_author_name
'Gai, Yan-Li'
'Guo, Qin'
'Zhao, Xue-Yan'
'Chen, Yan'
'Liu, Shan'
'Zhang, Yuan'
'Zhuo, Chun-Xue'
'Yao, Cui'
'Xiong, Ke-Cai'
_publ_section_title
;
 Extremely stable europium-organic framework for luminescent sensing of
 Cr₂O₇²⁻ and Fe³⁺ in aqueous
 systems.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12051
_journal_page_last               12055
_journal_paper_doi               10.1039/c8dt02313a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C22 H12 Eu N O8.5'
_chemical_formula_weight         578.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-01 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                117.1100(10)
_cell_angle_beta                 99.5530(10)
_cell_angle_gamma                104.7060(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0810(8)
_cell_length_b                   11.4845(9)
_cell_length_c                   12.2758(10)
_cell_measurement_reflns_used    296(2)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.43
_cell_volume                     1156.32(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6863
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.677
_diffrn_reflns_theta_min         3.378
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0704P)²+1.3531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4833
_reflns_number_total             5032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02313a1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047136--7047138.cif.'
_cod_original_formula_sum        'C22 H12 Eu N O8.50'
_cod_database_code               7047136
_shelx_shelxl_version_number     2018/3
_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   0.682
_shelx_estimated_absorpt_t_max   0.682
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Eu1 Eu 0.11321(2) 0.49724(2) 0.37773(2) 0.02812(9) Uani 1 1 d . . .
O1 O 0.0415(4) 0.6968(3) 0.4652(3) 0.0431(7) Uani 1 1 d . . .
O2 O -0.0408(4) 0.7232(3) 0.6299(3) 0.0448(7) Uani 1 1 d . . .
O3 O 0.3250(3) 0.4302(3) 0.3858(3) 0.0412(6) Uani 1 1 d . . .
O4 O 0.1698(3) 0.3418(4) 0.1941(3) 0.0467(7) Uani 1 1 d . . .
O5 O 0.8349(3) 0.4270(3) 0.4046(3) 0.0397(6) Uani 1 1 d . . .
O6 O 0.8780(3) 0.3683(4) 0.2209(3) 0.0462(7) Uani 1 1 d . . .
O7 O 0.135(5) 0.607(3) 0.246(3) 0.072(5) Uani 0.73(10) 1 d . . P
O7A O 0.074(8) 0.571(7) 0.216(5) 0.054(10) Uani 0.27(10) 1 d . . P
O8 O 0.3205(4) 0.6940(5) 0.4370(6) 0.0713(13) Uani 1 1 d . . .
O9 O 0.3812(6) 1.2907(11) 0.5152(10) 0.081(3) Uani 0.5 1 d . U P
N1 N 0.1757(5) 1.2110(4) 0.7239(4) 0.0469(9) Uani 1 1 d . . .
C1 C 0.0175(4) 0.7652(4) 0.5666(4) 0.0371(8) Uani 1 1 d . . .
C2 C 0.0721(5) 0.9256(4) 0.6238(4) 0.0376(8) Uani 1 1 d . . .
C3 C 0.1570(6) 0.9849(5) 0.5703(5) 0.0500(11) Uani 1 1 d . . .
H3 H 0.179479 0.927540 0.499207 0.060 Uiso 1 1 calc R U .
C4 C 0.2078(6) 1.1282(5) 0.6225(5) 0.0512(11) Uani 1 1 d . . .
H4 H 0.265059 1.167666 0.586677 0.061 Uiso 1 1 calc R U .
C5 C 0.0895(6) 1.1567(5) 0.7748(5) 0.0524(11) Uani 1 1 d . . .
H5 H 0.064467 1.216052 0.842949 0.063 Uiso 1 1 calc R U .
C6 C 0.0376(6) 1.0139(5) 0.7273(5) 0.0471(10) Uani 1 1 d . . .
H6 H -0.020277 0.977041 0.764358 0.056 Uiso 1 1 calc R U .
C7 C 0.2374(7) 1.3683(5) 0.7816(5) 0.0554(13) Uani 1 1 d . . .
H7A H 0.165877 1.407404 0.809009 0.066 Uiso 1 1 calc R U .
H7B H 0.259862 1.388356 0.716667 0.066 Uiso 1 1 calc R U .
C8 C 0.3731(6) 1.4367(4) 0.8961(5) 0.0475(10) Uani 1 1 d . . .
C9 C 0.5049(7) 1.4339(6) 0.8743(6) 0.0593(13) Uani 1 1 d . . .
H9 H 0.508954 1.391542 0.790437 0.071 Uiso 1 1 calc R U .
C10 C 0.3706(6) 1.5043(6) 1.0197(6) 0.0587(13) Uani 1 1 d . . .
H10 H 0.283774 1.509373 1.033516 0.070 Uiso 1 1 calc R U .
C11 C 0.2887(4) 0.3597(4) 0.2633(4) 0.0347(8) Uani 1 1 d . . .
C12 C 0.3895(4) 0.3001(4) 0.2000(4) 0.0326(7) Uani 1 1 d . . .
C13 C 0.5349(4) 0.3493(4) 0.2724(4) 0.0308(7) Uani 1 1 d . . .
H13 H 0.566529 0.409841 0.361733 0.037 Uiso 1 1 calc R U .
C14 C 0.6321(4) 0.3073(4) 0.2102(4) 0.0328(7) Uani 1 1 d . . .
C15 C 0.5839(5) 0.2140(6) 0.0775(5) 0.0492(11) Uani 1 1 d . . .
H15 H 0.649297 0.187111 0.035682 0.059 Uiso 1 1 calc R U .
C16 C 0.4375(6) 0.1605(7) 0.0069(5) 0.0576(14) Uani 1 1 d . . .
H16 H 0.404420 0.094055 -0.081329 0.069 Uiso 1 1 calc R U .
C17 C 0.3415(5) 0.2055(5) 0.0671(4) 0.0452(10) Uani 1 1 d . . .
H17 H 0.244583 0.172624 0.018908 0.054 Uiso 1 1 calc R U .
C18 C 0.7909(4) 0.3700(4) 0.2828(4) 0.0334(7) Uani 1 1 d . . .
C19 C 0.2628(12) 0.7047(10) 0.3395(11) 0.048(2) Uani 0.5 1 d . . P
C20 C 0.3287(8) 0.8237(7) 0.3408(8) 0.0314(15) Uani 0.5 1 d . . P
C21 C 0.2827(18) 0.8383(13) 0.2220(14) 0.066(3) Uani 0.5 1 d . . P
C22 C 0.3448(14) 0.9665(9) 0.2250(9) 0.052(2) Uani 0.5 1 d . . P
C24 C 0.4842(12) 0.9317(11) 0.5588(13) 0.056(3) Uani 0.5 1 d . . P
C25 C 0.4477(12) 0.9416(12) 0.4346(14) 0.059(3) Uani 0.5 1 d . . P
C26 C 0.3635(14) 0.8038(11) 0.432(2) 0.086(6) Uani 0.5 1 d . . P
C23 C 0.5394(18) 0.9298(14) 0.6769(15) 0.070(4) Uani 0.5 1 d . . P
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
O5 Eu1 O8 87.76(16) 2_666 .
O5 Eu1 O6 125.23(11) 2_666 1_455
O8 Eu1 O6 137.39(14) . 1_455
O5 Eu1 O2 78.45(11) 2_666 2_566
O8 Eu1 O2 142.22(13) . 2_566
O6 Eu1 O2 76.72(12) 1_455 2_566
O5 Eu1 O1 75.93(11) 2_666 .
O8 Eu1 O1 74.76(14) . .
O6 Eu1 O1 87.11(12) 1_455 .
O2 Eu1 O1 133.23(11) 2_566 .
O5 Eu1 O4 137.86(11) 2_666 .
O8 Eu1 O4 92.36(16) . .
O6 Eu1 O4 80.20(11) 1_455 .
O2 Eu1 O4 76.01(12) 2_566 .
O1 Eu1 O4 144.23(11) . .
O5 Eu1 O3 87.10(10) 2_666 .
O8 Eu1 O3 71.48(13) . .
O6 Eu1 O3 129.10(11) 1_455 .
O2 Eu1 O3 72.83(11) 2_566 .
O1 Eu1 O3 142.63(11) . .
O4 Eu1 O3 53.54(10) . .
O5 Eu1 O7 136.9(7) 2_666 .
O8 Eu1 O7 57.6(11) . .
O6 Eu1 O7 80.1(12) 1_455 .
O2 Eu1 O7 144.6(6) 2_566 .
O1 Eu1 O7 71.0(3) . .
O4 Eu1 O7 74.0(3) . .
O3 Eu1 O7 102.9(9) . .
O5 Eu1 O7A 144.2(12) 2_666 .
O8 Eu1 O7A 71.1(19) . .
O6 Eu1 O7A 66.5(19) 1_455 .
O2 Eu1 O7A 135.2(17) 2_566 .
O1 Eu1 O7A 70.9(8) . .
O4 Eu1 O7A 73.4(7) . .
O3 Eu1 O7A 111.6(11) . .
O7 Eu1 O7A 13.6(8) . .
O5 Eu1 C19 111.9(3) 2_666 .
O8 Eu1 C19 28.4(3) . .
O6 Eu1 C19 109.0(3) 1_455 .
O2 Eu1 C19 158.2(2) 2_566 .
O1 Eu1 C19 68.6(2) . .
O4 Eu1 C19 84.2(2) . .
O3 Eu1 C19 88.2(2) . .
O7 Eu1 C19 29.3(12) . .
O7A Eu1 C19 43(2) . .
O5 Eu1 C11 113.36(11) 2_666 .
O8 Eu1 C11 79.78(15) . .
O6 Eu1 C11 105.39(12) 1_455 .
O2 Eu1 C11 74.01(11) 2_566 .
O1 Eu1 C11 152.60(11) . .
O4 Eu1 C11 26.66(11) . .
O3 Eu1 C11 26.96(11) . .
O7 Eu1 C11 87.0(6) . .
O7A Eu1 C11 91.5(7) . .
C19 Eu1 C11 84.2(2) . .
O5 Eu1 O5 76.73(10) 2_666 1_455
O8 Eu1 O5 141.61(13) . 1_455
O6 Eu1 O5 48.88(10) 1_455 1_455
O2 Eu1 O5 68.90(10) 2_566 1_455
O1 Eu1 O5 67.51(10) . 1_455
O4 Eu1 O5 122.60(10) . 1_455
O3 Eu1 O5 140.64(10) . 1_455
O7 Eu1 O5 113.5(11) . 1_455
O7A Eu1 O5 101.9(15) . 1_455
C19 Eu1 O5 131.1(2) . 1_455
C11 Eu1 O5 138.61(10) . 1_455
C1 O1 Eu1 135.1(3) . .
C1 O2 Eu1 134.2(3) . 2_566
C11 O3 Eu1 92.0(2) . .
C11 O4 Eu1 93.5(3) . .
C18 O5 Eu1 171.4(3) . 2_666
C18 O5 Eu1 83.5(2) . 1_655
Eu1 O5 Eu1 103.27(10) 2_666 1_655
C18 O6 Eu1 106.1(3) . 1_655
O7A O7 C19 166(5) . .
O7A O7 Eu1 86(3) . .
C19 O7 Eu1 87.5(12) . .
O7 O7A C19 10(3) . .
O7 O7A Eu1 80(3) . .
C19 O7A Eu1 75.9(16) . .
C26 O8 C19 56.1(10) . .
C26 O8 Eu1 143.8(8) . .
C19 O8 Eu1 92.5(5) . .
C4 N1 C5 121.1(4) . .
C4 N1 C7 119.1(5) . .
C5 N1 C7 119.8(5) . .
O1 C1 O2 129.1(4) . .
O1 C1 C2 115.2(4) . .
O2 C1 C2 115.7(4) . .
C6 C2 C3 118.3(4) . .
C6 C2 C1 121.8(4) . .
C3 C2 C1 119.9(4) . .
C4 C3 C2 120.0(5) . .
N1 C4 C3 120.4(5) . .
N1 C5 C6 120.6(4) . .
C5 C6 C2 119.5(4) . .
N1 C7 C8 110.5(4) . .
C10 C8 C9 119.7(5) . .
C10 C8 C7 121.2(6) . .
C9 C8 C7 119.1(5) . .
C10 C9 C8 118.8(5) 2_687 .
C8 C10 C9 121.5(6) . 2_687
O4 C11 O3 120.7(4) . .
O4 C11 C12 119.4(4) . .
O3 C11 C12 119.9(3) . .
O4 C11 Eu1 59.9(2) . .
O3 C11 Eu1 61.1(2) . .
C12 C11 Eu1 173.4(3) . .
C17 C12 C13 120.0(4) . .
C17 C12 C11 119.9(4) . .
C13 C12 C11 119.8(3) . .
C14 C13 C12 119.6(4) . .
C15 C14 C13 120.0(4) . .
C15 C14 C18 119.0(4) . .
C13 C14 C18 120.8(4) . .
C14 C15 C16 119.9(4) . .
C17 C16 C15 120.3(4) . .
C16 C17 C12 120.0(4) . .
O6 C18 O5 121.4(4) . .
O6 C18 C14 118.5(4) . .
O5 C18 C14 120.0(4) . .
O6 C18 Eu1 50.1(2) . 1_655
O5 C18 Eu1 71.4(2) . 1_655
C14 C18 Eu1 167.8(3) . 1_655
C26 C19 O8 59.7(10) . .
C26 C19 C20 58.3(10) . .
O8 C19 C20 117.6(10) . .
C26 C19 O7 169.5(13) . .
O8 C19 O7 121.9(8) . .
C20 C19 O7 120.3(10) . .
C26 C19 O7A 165.4(12) . .
O8 C19 O7A 120.4(10) . .
C20 C19 O7A 121.1(11) . .
O7 C19 O7A 4.3(14) . .
C26 C19 Eu1 116.0(10) . .
O8 C19 Eu1 59.0(4) . .
C20 C19 Eu1 168.4(7) . .
O7 C19 Eu1 63.2(6) . .
O7A C19 Eu1 61.4(9) . .
C26 C20 C19 55.3(8) . .
C26 C20 C25 73.5(8) . .
C19 C20 C25 128.8(9) . .
C26 C20 C21 176.4(9) . .
C19 C20 C21 121.7(9) . .
C25 C20 C21 109.4(8) . .
C22 C21 C20 122.2(12) . .
C23 C22 C21 120.0(11) 2_676 .
C25 C24 C23 114.8(12) 2_676 .
C25 C24 C26 120.5(12) 2_676 .
C23 C24 C26 124.6(10) . .
C25 C24 C25 60.2(10) 2_676 .
C23 C24 C25 172.2(10) . .
C26 C24 C25 60.4(9) . .
C20 C25 C24 130.3(12) . 2_676
C20 C25 C25 160.5(13) . 2_676
C24 C25 C25 65.5(9) 2_676 2_676
C20 C25 C24 108.8(8) . .
C24 C25 C24 119.8(10) 2_676 .
C25 C25 C24 54.3(9) 2_676 .
C20 C25 C26 49.6(9) . .
C24 C25 C26 175.9(10) 2_676 .
C25 C25 C26 113.7(14) 2_676 .
C24 C25 C26 59.6(9) . .
C19 C26 O8 64.3(7) . .
C19 C26 C20 66.5(13) . .
O8 C26 C20 130.3(14) . .
C19 C26 C24 174.8(12) . .
O8 C26 C24 113.3(15) . .
C20 C26 C24 116.4(9) . .
C19 C26 C25 123.2(17) . .
O8 C26 C25 168.8(13) . .
C20 C26 C25 56.8(8) . .
C24 C26 C25 60.0(7) . .
C22 C23 C24 122.2(9) 2_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O5 2.314(3) 2_666
Eu1 O8 2.367(4) .
Eu1 O6 2.372(3) 1_455
Eu1 O2 2.403(3) 2_566
Eu1 O1 2.405(3) .
Eu1 O4 2.423(3) .
Eu1 O3 2.449(3) .
Eu1 O7 2.464(11) .
Eu1 O7A 2.50(2) .
Eu1 C19 2.757(8) .
Eu1 C11 2.796(4) .
Eu1 O5 2.834(3) 1_455
O1 C1 1.237(5) .
O2 C1 1.237(5) .
O3 C11 1.268(5) .
O4 C11 1.257(5) .
O5 C18 1.266(5) .
O6 C18 1.250(5) .
O7 O7A 0.59(4) .
O7 C19 1.35(5) .
O7A C19 1.93(8) .
O8 C26 1.260(13) .
O8 C19 1.315(12) .
N1 C4 1.330(7) .
N1 C5 1.340(7) .
N1 C7 1.507(5) .
C1 C2 1.539(5) .
C2 C6 1.384(6) .
C2 C3 1.387(7) .
C3 C4 1.373(7) .
C5 C6 1.376(7) .
C7 C8 1.508(7) .
C8 C10 1.361(8) .
C8 C9 1.404(9) .
C9 C10 1.392(8) 2_687
C11 C12 1.495(5) .
C12 C17 1.390(6) .
C12 C13 1.395(5) .
C13 C14 1.389(5) .
C14 C15 1.385(6) .
C14 C18 1.494(5) .
C15 C16 1.392(7) .
C16 C17 1.376(7) .
C19 C26 1.21(2) .
C19 C20 1.351(11) .
C20 C26 1.25(2) .
C20 C25 1.377(15) .
C20 C21 1.551(15) .
C21 C22 1.426(13) .
C22 C23 1.32(2) 2_676
C24 C25 1.401(12) 2_676
C24 C23 1.477(19) .
C24 C26 1.56(2) .
C24 C25 1.570(18) .
C25 C25 1.50(3) 2_676
C25 C26 1.577(14) .
