#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:19:11 +0200 (mar 06 de oct de 2020) $
#$Revision: 257266 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/69/7126983.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_7126983
loop_
_publ_author_name
'Cao, Wenqian'
'Xia, Tifeng'
'Cui, Yuanjing'
'Yu, Yang'
'Qian, Guodong'
_publ_section_title
;
 Lanthanide metal-organic frameworks with nitrogen functional sites for
 the highly selective and sensitive detection of NADPH.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10851
_journal_page_last               10854
_journal_paper_doi               10.1039/d0cc04152a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C30 H12 Eu3 N12 O19'
_chemical_formula_weight         1300.40
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-03-25 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.6237(8)
_cell_length_b                   27.6237(8)
_cell_length_c                   27.6237(8)
_cell_measurement_temperature    293(2)
_cell_volume                     21078.8(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1374
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52011
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.277
_exptl_absorpt_coefficient_mu    1.799
_exptl_crystal_density_diffrn    0.820
_exptl_crystal_F_000             4936
_refine_diff_density_max         3.278
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1477P)²+295.0619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                815
_reflns_number_total             1097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04152a2.cif
_cod_data_source_block           CNA-3
_cod_depositor_comments          'Adding full bibliography for 7126983.cif.'
_cod_original_cell_volume        21078.8(18)
_cod_database_code               7126983
_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'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, x, -z'
'-x, y, -z'
'-y, -x, -z'
'z, x, y'
'-x, z, y'
'-z, -x, y'
'x, -z, y'
'z, -x, -y'
'x, z, -y'
'-z, x, -y'
'-x, -z, -y'
'y, z, x'
'-z, -y, -x'
'-z, y, x'
'z, y, -x'
'z, -y, x'
'y, -z, -x'
'-y, -z, x'
'-y, z, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'y, x+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'-x, z+1/2, y+1/2'
'-z, -x+1/2, y+1/2'
'x, -z+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'x, z+1/2, -y+1/2'
'-z, x+1/2, -y+1/2'
'-x, -z+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x, -z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x, -z+1/2'
'z+1/2, x, y+1/2'
'-x+1/2, z, y+1/2'
'-z+1/2, -x, y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, -x, -y+1/2'
'x+1/2, z, -y+1/2'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z, -y+1/2'
'y+1/2, z, x+1/2'
'-z+1/2, -y, -x+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'-y+1/2, z, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z'
'z+1/2, x+1/2, y'
'-x+1/2, z+1/2, y'
'-z+1/2, -x+1/2, y'
'x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, -y'
'x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, -y'
'-x+1/2, -z+1/2, -y'
'y+1/2, z+1/2, x'
'-z+1/2, -y+1/2, -x'
'-z+1/2, y+1/2, x'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, -x, z'
'x, -y, z'
'y, x, z'
'-z, -x, -y'
'x, -z, -y'
'z, x, -y'
'-x, z, -y'
'-z, x, y'
'-x, -z, y'
'z, -x, y'
'x, z, y'
'-y, -z, -x'
'z, y, x'
'z, -y, -x'
'-z, -y, x'
'-z, y, -x'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'x, -z+1/2, -y+1/2'
'z, x+1/2, -y+1/2'
'-x, z+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'-x, -z+1/2, y+1/2'
'z, -x+1/2, y+1/2'
'x, z+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, z+1/2'
'x+1/2, -y, z+1/2'
'y+1/2, x, z+1/2'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z, -y+1/2'
'z+1/2, x, -y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, x, y+1/2'
'-x+1/2, -z, y+1/2'
'z+1/2, -x, y+1/2'
'x+1/2, z, y+1/2'
'-y+1/2, -z, -x+1/2'
'z+1/2, y, x+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'y+1/2, -z, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/2, -y'
'z+1/2, x+1/2, -y'
'-x+1/2, z+1/2, -y'
'-z+1/2, x+1/2, y'
'-x+1/2, -z+1/2, y'
'z+1/2, -x+1/2, y'
'x+1/2, z+1/2, y'
'-y+1/2, -z+1/2, -x'
'z+1/2, y+1/2, x'
'z+1/2, -y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, x'
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 0.39841(4) 0.0000 0.0304(5) Uani 1 8 d S T P . .
O1 O 0.0464(2) 0.4536(2) 0.0464(2) 0.019(2) Uani 1 6 d S T P . .
O2A O 0.0000 0.3625(4) 0.0784(4) 0.065(3) Uani 1 2 d S T P . .
O2 O 0.0000 0.3031(16) 0.0000 0.24(3) Uani 1 8 d S T P . .
N7 N 0.0000 0.2562(9) 0.1834(9) 0.28(2) Uani 1 2 d S T P . .
C4 C 0.0000 0.3788(6) 0.1212(6) 0.079(8) Uani 1 4 d S T P . .
C3 C 0.0000 0.2700(7) 0.2300(7) 0.24(4) Uani 1 4 d S T P . .
C5 C 0.0000 0.3391(6) 0.1609(6) 0.127(14) Uani 1 4 d S T P . .
C6 C 0.0000 0.2917(8) 0.1503(9) 0.188(18) Uani 1 2 d S T P . .
H6 H 0.0000 0.2829 0.1178 0.226 Uiso 1 2 calc R U 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'
H H 0.0000 0.0000 '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'
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 99.9(5) 76_455 99 ?
O1 Eu1 O1 65.6(3) 76_455 170_455 ?
O1 Eu1 O1 65.6(3) 99 170_455 ?
O1 Eu1 O1 65.6(3) 76_455 . ?
O1 Eu1 O1 65.6(3) 99 . ?
O1 Eu1 O1 99.9(5) 170_455 . ?
O1 Eu1 O2A 77.1(3) 76_455 19 ?
O1 Eu1 O2A 139.49(16) 99 19 ?
O1 Eu1 O2A 77.1(3) 170_455 19 ?
O1 Eu1 O2A 139.49(16) . 19 ?
O1 Eu1 O2A 139.49(16) 76_455 99 ?
O1 Eu1 O2A 77.1(3) 99 99 ?
O1 Eu1 O2A 77.1(3) 170_455 99 ?
O1 Eu1 O2A 139.49(16) . 99 ?
O2A Eu1 O2A 80.0(2) 19 99 ?
O1 Eu1 O2A 139.49(16) 76_455 114 ?
O1 Eu1 O2A 77.1(3) 99 114 ?
O1 Eu1 O2A 139.49(16) 170_455 114 ?
O1 Eu1 O2A 77.1(3) . 114 ?
O2A Eu1 O2A 130.7(6) 19 114 ?
O2A Eu1 O2A 80.0(2) 99 114 ?
O1 Eu1 O2A 77.1(3) 76_455 . ?
O1 Eu1 O2A 139.49(16) 99 . ?
O1 Eu1 O2A 139.49(16) 170_455 . ?
O1 Eu1 O2A 77.1(3) . . ?
O2A Eu1 O2A 80.0(2) 19 . ?
O2A Eu1 O2A 130.7(6) 99 . ?
O2A Eu1 O2A 80.0(2) 114 . ?
O1 Eu1 O2 130.0(2) 76_455 . ?
O1 Eu1 O2 130.0(2) 99 . ?
O1 Eu1 O2 130.0(2) 170_455 . ?
O1 Eu1 O2 130.0(2) . . ?
O2A Eu1 O2 65.4(3) 19 . ?
O2A Eu1 O2 65.4(3) 99 . ?
O2A Eu1 O2 65.4(3) 114 . ?
O2A Eu1 O2 65.4(3) . . ?
O1 Eu1 Eu1 33.11(10) 76_455 129 ?
O1 Eu1 Eu1 85.9(2) 99 129 ?
O1 Eu1 Eu1 85.9(2) 170_455 129 ?
O1 Eu1 Eu1 33.11(10) . 129 ?
O2A Eu1 Eu1 107.14(19) 19 129 ?
O2A Eu1 Eu1 159.6(3) 99 129 ?
O2A Eu1 Eu1 107.14(19) 114 129 ?
O2A Eu1 Eu1 69.6(3) . 129 ?
O2 Eu1 Eu1 135.0 . 129 ?
O1 Eu1 Eu1 85.9(2) 76_455 74 ?
O1 Eu1 Eu1 33.11(10) 99 74 ?
O1 Eu1 Eu1 85.9(2) 170_455 74 ?
O1 Eu1 Eu1 33.11(10) . 74 ?
O2A Eu1 Eu1 159.6(3) 19 74 ?
O2A Eu1 Eu1 107.14(19) 99 74 ?
O2A Eu1 Eu1 69.6(3) 114 74 ?
O2A Eu1 Eu1 107.14(19) . 74 ?
O2 Eu1 Eu1 135.000(1) . 74 ?
Eu1 Eu1 Eu1 60.0 129 74 ?
O1 Eu1 Eu1 33.11(10) 76_455 170_455 ?
O1 Eu1 Eu1 85.9(2) 99 170_455 ?
O1 Eu1 Eu1 33.11(10) 170_455 170_455 ?
O1 Eu1 Eu1 85.9(2) . 170_455 ?
O2A Eu1 Eu1 69.6(3) 19 170_455 ?
O2A Eu1 Eu1 107.14(19) 99 170_455 ?
O2A Eu1 Eu1 159.6(3) 114 170_455 ?
O2A Eu1 Eu1 107.14(19) . 170_455 ?
O2 Eu1 Eu1 135.000(1) . 170_455 ?
Eu1 Eu1 Eu1 60.0 129 170_455 ?
Eu1 Eu1 Eu1 90.0 74 170_455 ?
Eu1 O1 Eu1 113.8(2) 129 74 ?
Eu1 O1 Eu1 113.8(2) 129 . ?
Eu1 O1 Eu1 113.8(2) 74 . ?
C4 O2A Eu1 134.4(12) . . ?
C6 N7 C3 117(3) . . ?
O2A C4 O2A 132(2) . 130 ?
O2A C4 C5 114.1(11) . . ?
O2A C4 C5 114.1(11) 130 . ?
N7 C3 N7 123(3) . 130 ?
N7 C3 C3 118.5(15) . 121 ?
N7 C3 C3 118.5(15) 130 121 ?
C6 C5 C6 115(3) 130 . ?
C6 C5 C4 122.3(14) 130 . ?
C6 C5 C4 122.3(14) . . ?
N7 C6 C5 124(3) . . ?
N7 C6 H6 117.8 . . ?
C5 C6 H6 117.8 . . ?
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 2.369(3) 76_455 ?
Eu1 O1 2.369(3) 99 ?
Eu1 O1 2.369(3) 170_455 ?
Eu1 O1 2.369(3) . ?
Eu1 O2A 2.381(10) 19 ?
Eu1 O2A 2.381(10) 99 ?
Eu1 O2A 2.381(10) 114 ?
Eu1 O2A 2.381(10) . ?
Eu1 O2 2.63(4) . ?
Eu1 Eu1 3.9688(15) 129 ?
Eu1 Eu1 3.9688(15) 74 ?
Eu1 Eu1 3.9688(15) 170_455 ?
O1 Eu1 2.369(3) 129 ?
O1 Eu1 2.369(3) 74 ?
O2A C4 1.266(14) . ?
N7 C6 1.34(3) . ?
N7 C3 1.34(3) . ?
C4 O2A 1.266(14) 130 ?
C4 C5 1.55(3) . ?
C3 N7 1.34(3) 130 ?
C3 C3 1.56(6) 121 ?
C5 C6 1.34(3) 130 ?
C5 C6 1.34(3) . ?
C6 H6 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O2A C4 O2A 0.000(5) . . . 130 ?
Eu1 O2A C4 C5 180.000(2) . . . . ?
C6 N7 C3 N7 0.000(3) . . . 130 ?
C6 N7 C3 C3 180.000(3) . . . 121 ?
O2A C4 C5 C6 180.000(4) . . . 130 ?
O2A C4 C5 C6 0.000(4) 130 . . 130 ?
O2A C4 C5 C6 0.000(4) . . . . ?
O2A C4 C5 C6 180.000(3) 130 . . . ?
C3 N7 C6 C5 0.000(4) . . . . ?
C6 C5 C6 N7 0.000(4) 130 . . . ?
C4 C5 C6 N7 180.000(4) . . . . ?
