#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:55:51 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704338.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_7704338
loop_
_publ_author_name
'Kim, Seongwoo'
'Lee, Jooyeon'
'Jeoung, Sungeun'
'Moon, Hoi Ri'
'Kim, Min'
_publ_section_title
;
 Dual-fixations of europium cations and TEMPO species on metal-organic
 frameworks for the aerobic oxidation of alcohols.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8060
_journal_page_last               8066
_journal_paper_doi               10.1039/d0dt01324b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         C24H24EuN7O9
_chemical_formula_sum            'C24 H24 Eu N7 O9'
_chemical_formula_weight         706.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23w82c
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-10-30 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.643(3)
_cell_length_b                   9.4200(19)
_cell_length_c                   17.491(4)
_cell_measurement_reflns_used    25638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.497
_cell_measurement_theta_min      3.379
_cell_volume                     2742.2(10)
_computing_cell_refinement       'Bruker D8 QUEST'
_computing_data_collection       'Bruker D8 QUEST'
_computing_data_reduction        'Bruker D8 QUEST'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25638
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2157
_reflns_number_total             3154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01324b2.cif
_cod_data_source_block           Eu1-2
_cod_depositor_comments          'Adding full bibliography for 7704338.cif.'
_cod_original_cell_volume        2742.2(9)
_cod_database_code               7704338
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.0000 0.31864(3) 0.2500 0.03109(14) Uani 1 2 d S T P . .
N1 N 0.07407(17) 0.0994(3) 0.1997(2) 0.0386(8) Uani 1 1 d . . . . .
N2 N 0.13761(17) 0.2584(4) 0.31292(19) 0.0376(8) Uani 1 1 d . . . . .
C1 C 0.0396(3) 0.0138(5) 0.1474(3) 0.0460(10) Uani 1 1 d . . . . .
H1 H -0.0144 0.0287 0.1363 0.055 Uiso 1 1 calc R U . . .
C2 C 0.0781(3) -0.0934(5) 0.1093(3) 0.0492(11) Uani 1 1 d . . . . .
C3 C 0.1586(3) -0.1110(6) 0.1259(3) 0.0606(13) Uani 1 1 d . . . . .
H3 H 0.1880 -0.1806 0.1006 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1955(3) -0.0270(5) 0.1791(3) 0.0562(13) Uani 1 1 d . . . . .
H4 H 0.2496 -0.0404 0.1903 0.067 Uiso 1 1 calc R U . . .
C5 C 0.1523(2) 0.0785(4) 0.2165(3) 0.0385(9) Uani 1 1 d . . . . .
C6 C 0.1884(2) 0.1693(4) 0.2765(3) 0.0387(10) Uani 1 1 d . . . . .
C7 C 0.2976(2) 0.2450(6) 0.3544(3) 0.0576(13) Uani 1 1 d . . . . .
H7 H 0.3518 0.2407 0.3675 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2471(2) 0.3325(5) 0.3941(3) 0.0504(12) Uani 1 1 d . . . . .
C9 C 0.1673(2) 0.3360(4) 0.3705(3) 0.0432(11) Uani 1 1 d . . . . .
H9 H 0.1323 0.3960 0.3964 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0330(4) -0.1860(6) 0.0535(4) 0.0726(17) Uani 1 1 d . . . . .
H10A H -0.0171 -0.1416 0.0405 0.109 Uiso 1 1 calc R U . . .
H10B H 0.0229 -0.2768 0.0764 0.109 Uiso 1 1 calc R U . . .
H10C H 0.0646 -0.1983 0.0081 0.109 Uiso 1 1 calc R U . . .
C11 C 0.2751(3) 0.4208(6) 0.4607(3) 0.0706(16) Uani 1 1 d . . . . .
H11A H 0.3026 0.3613 0.4968 0.106 Uiso 1 1 calc R U . . .
H11B H 0.2296 0.4642 0.4851 0.106 Uiso 1 1 calc R U . . .
H11C H 0.3111 0.4933 0.4428 0.106 Uiso 1 1 calc R U . . .
C12 C 0.2687(2) 0.1631(5) 0.2952(3) 0.0516(12) Uani 1 1 d . . . . .
H12 H 0.3032 0.1041 0.2680 0.062 Uiso 1 1 calc R U . . .
N3 N 0.0000 0.6278(8) 0.2500 0.0504(16) Uani 1 2 d S T P . .
O1 O 0.04181(17) 0.5555(3) 0.2972(2) 0.0504(8) Uani 1 1 d . . . . .
O2 O 0.0000 0.7542(6) 0.2500 0.080(2) Uani 1 2 d S T P . .
N4 N 0.0802(2) 0.3796(4) 0.1027(2) 0.0522(10) Uani 1 1 d . . . . .
O3 O 0.01044(16) 0.3272(3) 0.1064(3) 0.0465(9) Uani 1 1 d . . . . .
O4 O 0.11213(16) 0.4073(3) 0.16742(18) 0.0520(8) Uani 1 1 d . . . . .
O5 O 0.1148(2) 0.3997(5) 0.0427(2) 0.0988(15) 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'
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'
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
_geom_angle_publ_flag
O1 Eu1 O1 51.67(15) . 3 ?
O1 Eu1 O4 73.54(10) . 3 ?
O1 Eu1 O4 71.51(11) 3 3 ?
O1 Eu1 O4 71.51(11) . . ?
O1 Eu1 O4 73.54(10) 3 . ?
O4 Eu1 O4 141.03(15) 3 . ?
O1 Eu1 O3 106.52(11) . . ?
O1 Eu1 O3 70.02(11) 3 . ?
O4 Eu1 O3 128.04(10) 3 . ?
O4 Eu1 O3 50.40(10) . . ?
O1 Eu1 O3 70.02(11) . 3 ?
O1 Eu1 O3 106.52(11) 3 3 ?
O4 Eu1 O3 50.40(10) 3 3 ?
O4 Eu1 O3 128.03(10) . 3 ?
O3 Eu1 O3 176.35(15) . 3 ?
O1 Eu1 N1 134.85(9) . . ?
O1 Eu1 N1 138.29(11) 3 . ?
O4 Eu1 N1 145.68(10) 3 . ?
O4 Eu1 N1 73.27(11) . . ?
O3 Eu1 N1 69.52(11) . . ?
O3 Eu1 N1 113.65(11) 3 . ?
O1 Eu1 N1 138.29(11) . 3 ?
O1 Eu1 N1 134.85(9) 3 3 ?
O4 Eu1 N1 73.27(11) 3 3 ?
O4 Eu1 N1 145.68(10) . 3 ?
O3 Eu1 N1 113.65(11) . 3 ?
O3 Eu1 N1 69.52(11) 3 3 ?
N1 Eu1 N1 72.49(14) . 3 ?
O1 Eu1 N2 78.96(10) . . ?
O1 Eu1 N2 125.74(10) 3 . ?
O4 Eu1 N2 118.99(10) 3 . ?
O4 Eu1 N2 70.18(10) . . ?
O3 Eu1 N2 111.58(9) . . ?
O3 Eu1 N2 69.27(10) 3 . ?
N1 Eu1 N2 62.99(10) . . ?
N1 Eu1 N2 95.87(10) 3 . ?
O1 Eu1 N2 125.74(10) . 3 ?
O1 Eu1 N2 78.96(10) 3 3 ?
O4 Eu1 N2 70.18(10) 3 3 ?
O4 Eu1 N2 118.99(10) . 3 ?
O3 Eu1 N2 69.28(10) . 3 ?
O3 Eu1 N2 111.58(10) 3 3 ?
N1 Eu1 N2 95.88(10) . 3 ?
N1 Eu1 N2 62.99(10) 3 3 ?
N2 Eu1 N2 154.81(15) . 3 ?
O1 Eu1 N3 25.83(7) . . ?
O1 Eu1 N3 25.83(7) 3 . ?
O4 Eu1 N3 70.52(7) 3 . ?
O4 Eu1 N3 70.52(7) . . ?
O3 Eu1 N3 88.18(7) . . ?
O3 Eu1 N3 88.18(7) 3 . ?
N1 Eu1 N3 143.76(7) . . ?
N1 Eu1 N3 143.76(7) 3 . ?
N2 Eu1 N3 102.60(8) . . ?
N2 Eu1 N3 102.60(8) 3 . ?
O1 Eu1 N4 89.37(11) . . ?
O1 Eu1 N4 70.21(11) 3 . ?
O4 Eu1 N4 140.73(10) 3 . ?
O4 Eu1 N4 25.35(9) . . ?
O3 Eu1 N4 25.06(9) . . ?
O3 Eu1 N4 153.32(9) 3 . ?
N1 Eu1 N4 68.93(11) . . ?
N1 Eu1 N4 132.28(11) 3 . ?
N2 Eu1 N4 90.79(10) . . ?
N2 Eu1 N4 94.07(10) 3 . ?
N3 Eu1 N4 78.80(8) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Eu1 120.7(3) . . ?
C5 N1 Eu1 120.5(3) . . ?
C9 N2 C6 117.6(3) . . ?
C9 N2 Eu1 121.5(3) . . ?
C6 N2 Eu1 119.1(3) . . ?
N1 C1 C2 124.9(4) . . ?
C1 C2 C3 116.1(4) . . ?
C1 C2 C10 120.6(4) . . ?
C3 C2 C10 123.3(5) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 120.1(4) . . ?
N1 C5 C4 120.1(4) . . ?
N1 C5 C6 117.5(3) . . ?
C4 C5 C6 122.4(4) . . ?
N2 C6 C12 121.4(4) . . ?
N2 C6 C5 116.0(4) . . ?
C12 C6 C5 122.5(4) . . ?
C8 C7 C12 120.2(4) . . ?
C7 C8 C9 116.9(4) . . ?
C7 C8 C11 122.3(4) . . ?
C9 C8 C11 120.8(4) . . ?
N2 C9 C8 124.2(4) . . ?
C6 C12 C7 119.6(4) . . ?
O2 N3 O1 122.2(3) . . ?
O2 N3 O1 122.2(3) . 3 ?
O1 N3 O1 115.6(6) . 3 ?
O2 N3 Eu1 180.0 . . ?
O1 N3 Eu1 57.8(3) . . ?
O1 N3 Eu1 57.8(3) 3 . ?
N3 O1 Eu1 96.4(3) . . ?
O5 N4 O3 122.8(5) . . ?
O5 N4 O4 122.5(4) . . ?
O3 N4 O4 114.7(4) . . ?
O5 N4 Eu1 177.4(4) . . ?
O3 N4 Eu1 57.7(3) . . ?
O4 N4 Eu1 57.02(19) . . ?
N4 O3 Eu1 97.3(3) . . ?
N4 O4 Eu1 97.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.479(3) . ?
Eu1 O1 2.479(3) 3 ?
Eu1 O4 2.503(3) 3 ?
Eu1 O4 2.503(3) . ?
Eu1 O3 2.519(4) . ?
Eu1 O3 2.520(4) 3 ?
Eu1 N1 2.561(3) . ?
Eu1 N1 2.561(3) 3 ?
Eu1 N2 2.604(3) . ?
Eu1 N2 2.604(3) 3 ?
Eu1 N3 2.912(7) . ?
Eu1 N4 2.958(4) . ?
N1 C1 1.347(5) . ?
N1 C5 1.349(5) . ?
N2 C9 1.339(5) . ?
N2 C6 1.351(5) . ?
C1 C2 1.369(6) . ?
C2 C3 1.381(6) . ?
C2 C10 1.508(7) . ?
C3 C4 1.368(7) . ?
C4 C5 1.390(6) . ?
C5 C6 1.481(7) . ?
C6 C12 1.377(6) . ?
C7 C8 1.367(6) . ?
C7 C12 1.379(6) . ?
C8 C9 1.391(5) . ?
C8 C11 1.507(6) . ?
N3 O2 1.190(11) . ?
N3 O1 1.277(5) . ?
N3 O1 1.277(5) 3 ?
N4 O5 1.212(5) . ?
N4 O3 1.263(4) . ?
N4 O4 1.278(5) . ?
