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#$Date: 2021-04-23 10:38:29 +0200 (Fri 23 de Apr de 2021) $
#$Revision: 264454 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/20/1562020.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_1562020
loop_
_publ_author_name
'Jin, Jun-Cheng'
'Tong, Wen-Quan'
'Fu, Ai-Yun'
'Xie, Cheng-Gen'
'Chang, Wen-Gui'
'Wu, Ju'
'Xu, Guang-Nian'
'Zhang, Ya-Nan'
'Li, Jun'
'Li, Yong'
'Yang, Peng-Qi'
_publ_section_title
;
 Four unexpected lanthanide coordination polymers involving in situ
 reaction of solvent N, N-Dimethylformamide
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              216
_journal_page_last               221
_journal_paper_doi               10.1016/j.jssc.2014.12.026
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C6 H7 Eu N2 O8'
_chemical_formula_sum            'C6 H7 Eu N2 O8'
_chemical_formula_weight         387.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 102.970(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8319(14)
_cell_length_b                   7.4275(11)
_cell_length_c                   14.158(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1007.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4795
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    6.262
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.3530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0343P)²+0.9194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                1715
_reflns_number_total             1832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-216.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1562020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.282250(17) 0.37964(2) 0.312534(12) 0.01457(9) Uani 1 1 d . . .
O1 O 0.3006(3) 0.6150(3) 0.0175(2) 0.0223(6) Uani 1 1 d . . .
O2 O 0.2985(3) 0.5159(4) 0.16514(19) 0.0289(7) Uani 1 1 d . . .
O3 O -0.0569(3) 0.7825(4) 0.28281(18) 0.0258(6) Uani 1 1 d . . .
O4 O 0.3274(4) 0.1286(4) 0.2192(3) 0.0404(9) Uani 1 1 d . . .
O5 O 0.5254(3) 0.4488(4) 0.3334(2) 0.0313(7) Uani 1 1 d . . .
O6 O 0.3433(3) 0.5395(4) 0.46538(19) 0.0262(6) Uani 1 1 d . . .
H6A H 0.3113 0.6565 0.4733 0.039 Uiso 1 1 d R . .
H6B H 0.3948 0.5230 0.5230 0.039 Uiso 1 1 d R . .
O7 O 0.1501(3) 0.6513(4) 0.3035(2) 0.0233(6) Uani 1 1 d . . .
O8 O 0.4051(3) 0.1712(4) 0.4344(2) 0.0275(6) Uani 1 1 d . . .
H8A H 0.3657 0.0862 0.4552 0.041 Uiso 1 1 d R . .
H8B H 0.5011 0.1582 0.4559 0.041 Uiso 1 1 d R . .
N1 N -0.1058(3) 0.7861(4) 0.0918(2) 0.0212(7) Uani 1 1 d . . .
N2 N 0.0279(3) 0.7303(4) -0.0097(2) 0.0224(7) Uani 1 1 d . . .
H2 H 0.0554 0.7238 -0.0631 0.027 Uiso 1 1 calc R . .
C4 C 0.2451(4) 0.5979(5) 0.0900(3) 0.0195(8) Uani 1 1 d . . .
C2 C 0.0204(4) 0.7184(5) 0.1426(2) 0.0174(7) Uani 1 1 d . . .
C1 C 0.0413(4) 0.7137(5) 0.2507(2) 0.0166(7) Uani 1 1 d . . .
C6 C 0.4058(4) -0.0030(6) 0.2262(3) 0.0312(10) Uani 1 1 d . . .
H6 H 0.4144 -0.0734 0.2816 0.037 Uiso 1 1 calc R . .
C5 C -0.0980(4) 0.7899(5) -0.0007(3) 0.0239(8) Uani 1 1 d . . .
H5 H -0.1691 0.8282 -0.0518 0.029 Uiso 1 1 calc R . .
C3 C 0.1054(4) 0.6813(5) 0.0799(2) 0.0179(7) 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'
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
O2 Eu1 O4 77.70(11) . .
O2 Eu1 O7 74.57(10) . .
O4 Eu1 O7 142.96(10) . .
O2 Eu1 O5 75.71(10) . .
O4 Eu1 O5 86.05(12) . .
O7 Eu1 O5 109.93(11) . .
O2 Eu1 O6 121.87(11) . .
O4 Eu1 O6 147.00(10) . .
O7 Eu1 O6 69.90(9) . .
O5 Eu1 O6 75.20(10) . .
O2 Eu1 O8 141.37(9) . .
O4 Eu1 O8 76.72(11) . .
O7 Eu1 O8 138.99(10) . .
O5 Eu1 O8 74.10(10) . .
O6 Eu1 O8 72.17(10) . .
O2 Eu1 O3 82.54(9) . 2_545
O4 Eu1 O3 73.75(11) . 2_545
O7 Eu1 O3 78.70(10) . 2_545
O5 Eu1 O3 153.03(9) . 2_545
O6 Eu1 O3 130.83(9) . 2_545
O8 Eu1 O3 116.83(10) . 2_545
O2 Eu1 N1 141.64(10) . 2_545
O4 Eu1 N1 108.54(12) . 2_545
O7 Eu1 N1 80.23(10) . 2_545
O5 Eu1 N1 141.13(10) . 2_545
O6 Eu1 N1 73.64(10) . 2_545
O8 Eu1 N1 74.66(10) . 2_545
O3 Eu1 N1 64.29(9) 2_545 2_545
C4 O2 Eu1 150.9(3) . .
C1 O3 Eu1 126.5(2) . 2
C6 O4 Eu1 139.9(3) . .
C6 O5 Eu1 131.0(3) 2_655 .
Eu1 O6 H6A 122.5 . .
Eu1 O6 H6B 138.3 . .
H6A O6 H6B 99.2 . .
C1 O7 Eu1 136.7(2) . .
Eu1 O8 H8A 122.7 . .
Eu1 O8 H8B 127.3 . .
H8A O8 H8B 109.0 . .
C5 N1 C2 106.1(3) . .
C5 N1 Eu1 136.1(2) . 2
C2 N1 Eu1 117.7(2) . 2
C5 N2 C3 109.4(3) . .
C5 N2 H2 125.3 . .
C3 N2 H2 125.3 . .
O2 C4 O1 124.6(4) . .
O2 C4 C3 119.6(3) . .
O1 C4 C3 115.8(3) . .
C3 C2 N1 109.9(3) . .
C3 C2 C1 133.7(3) . .
N1 C2 C1 116.2(3) . .
O7 C1 O3 123.7(3) . .
O7 C1 C2 121.5(3) . .
O3 C1 C2 114.7(3) . .
O4 C6 O5 126.6(4) . 2_645
O4 C6 H6 116.7 . .
O5 C6 H6 116.7 2_645 .
N1 C5 N2 110.1(3) . .
N1 C5 H5 125.0 . .
N2 C5 H5 125.0 . .
N2 C3 C2 104.5(3) . .
N2 C3 C4 120.6(3) . .
C2 C3 C4 134.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.357(3) .
Eu1 O4 2.384(3) .
Eu1 O7 2.388(3) .
Eu1 O5 2.398(3) .
Eu1 O6 2.423(3) .
Eu1 O8 2.428(3) .
Eu1 O3 2.431(3) 2_545
Eu1 N1 2.526(3) 2_545
O1 C4 1.272(5) .
O2 C4 1.236(5) .
O3 C1 1.263(4) .
O3 Eu1 2.431(3) 2
O4 C6 1.235(5) .
O5 C6 1.246(5) 2_655
O6 H6A 0.9391 .
O6 H6B 0.8669 .
O7 C1 1.249(4) .
O8 H8A 0.8283 .
O8 H8B 0.9293 .
N1 C5 1.330(5) .
N1 C2 1.382(5) .
N1 Eu1 2.526(3) 2
N2 C5 1.347(5) .
N2 C3 1.374(5) .
N2 H2 0.8600 .
C4 C3 1.484(5) .
C2 C3 1.378(5) .
C2 C1 1.498(5) .
C6 O5 1.246(5) 2_645
C6 H6 0.9300 .
C5 H5 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
O4 Eu1 O2 C4 113.6(6) . . . .
O7 Eu1 O2 C4 -41.5(6) . . . .
O5 Eu1 O2 C4 -157.3(6) . . . .
O6 Eu1 O2 C4 -95.3(6) . . . .
O8 Eu1 O2 C4 163.2(5) . . . .
O3 Eu1 O2 C4 38.7(6) 2_545 . . .
N1 Eu1 O2 C4 9.2(7) 2_545 . . .
O2 Eu1 O4 C6 130.6(5) . . . .
O7 Eu1 O4 C6 172.7(4) . . . .
O5 Eu1 O4 C6 54.3(5) . . . .
O6 Eu1 O4 C6 -0.5(6) . . . .
O8 Eu1 O4 C6 -20.2(5) . . . .
O3 Eu1 O4 C6 -143.7(5) 2_545 . . .
N1 Eu1 O4 C6 -88.8(5) 2_545 . . .
O2 Eu1 O5 C6 -12.0(4) . . . 2_655
O4 Eu1 O5 C6 66.3(4) . . . 2_655
O7 Eu1 O5 C6 -79.4(4) . . . 2_655
O6 Eu1 O5 C6 -141.1(4) . . . 2_655
O8 Eu1 O5 C6 143.6(4) . . . 2_655
O3 Eu1 O5 C6 25.3(5) 2_545 . . 2_655
N1 Eu1 O5 C6 -178.7(4) 2_545 . . 2_655
O2 Eu1 O7 C1 65.2(4) . . . .
O4 Eu1 O7 C1 22.3(5) . . . .
O5 Eu1 O7 C1 133.4(4) . . . .
O6 Eu1 O7 C1 -161.6(4) . . . .
O8 Eu1 O7 C1 -138.2(3) . . . .
O3 Eu1 O7 C1 -20.1(3) 2_545 . . .
N1 Eu1 O7 C1 -85.6(4) 2_545 . . .
Eu1 O2 C4 O1 -165.6(4) . . . .
Eu1 O2 C4 C3 13.1(8) . . . .
C5 N1 C2 C3 0.1(4) . . . .
Eu1 N1 C2 C3 -177.6(2) 2 . . .
C5 N1 C2 C1 175.6(3) . . . .
Eu1 N1 C2 C1 -2.1(4) 2 . . .
Eu1 O7 C1 O3 130.3(3) . . . .
Eu1 O7 C1 C2 -52.1(5) . . . .
Eu1 O3 C1 O7 -173.3(3) 2 . . .
Eu1 O3 C1 C2 9.0(5) 2 . . .
C3 C2 C1 O7 -7.5(7) . . . .
N1 C2 C1 O7 178.3(3) . . . .
C3 C2 C1 O3 170.3(4) . . . .
N1 C2 C1 O3 -3.9(5) . . . .
Eu1 O4 C6 O5 -131.2(4) . . . 2_645
C2 N1 C5 N2 -0.9(5) . . . .
Eu1 N1 C5 N2 176.2(3) 2 . . .
C3 N2 C5 N1 1.4(5) . . . .
C5 N2 C3 C2 -1.2(4) . . . .
C5 N2 C3 C4 175.5(4) . . . .
N1 C2 C3 N2 0.7(4) . . . .
C1 C2 C3 N2 -173.8(4) . . . .
N1 C2 C3 C4 -175.3(4) . . . .
C1 C2 C3 C4 10.3(8) . . . .
O2 C4 C3 N2 -162.5(4) . . . .
O1 C4 C3 N2 16.3(5) . . . .
O2 C4 C3 C2 13.0(7) . . . .
O1 C4 C3 C2 -168.2(4) . . . .
